data_18093 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structures of the transmembrane domains of the nAChR a4 subunit ; _BMRB_accession_number 18093 _BMRB_flat_file_name bmr18093.str _Entry_type original _Submission_date 2011-11-18 _Accession_date 2011-11-18 _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 Bondarenko Vasyl . . 2 Mowrey David . . 3 Tillman Tommy . . 4 Cui Tanxing . . 5 Liu Lu T. . 6 Xu Yan . . 7 Tang Pei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 651 "13C chemical shifts" 567 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 update BMRB 'update entry citation' 2012-03-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structures of the transmembrane domains of the 42 nAChR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22361591 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bondarenko Vasyl . . 2 Mowrey David . . 3 Tillman Tommy . . 4 Cui Tanxing . . 5 Liu 'Lu Tian' . . 6 Xu Yan . . 7 Tang Pei . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1818 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1261 _Page_last 1268 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'transmembrane domains of the a4b2 nAChR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'transmembrane domains of the a4b2 nAChR' $a4b2_nAchR 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_a4b2_nAchR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'transmembrane domains of the a4b2 nAChR' _Molecular_mass 14748.773 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; SNAEELPLFYTINLIIPCLL ISCLTVLVFYLPSECGEKIT LCISVLLSLTVFLLLITEII PSTSSVSPSIGEYLLFTMIF VTLSIVITVFVLNVHHRSPE THTGGGGGIDRIFLWMFIIV CLLGTVGLFLPPWLAGE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASN 3 ALA 4 GLU 5 GLU 6 LEU 7 PRO 8 LEU 9 PHE 10 TYR 11 THR 12 ILE 13 ASN 14 LEU 15 ILE 16 ILE 17 PRO 18 CYS 19 LEU 20 LEU 21 ILE 22 SER 23 CYS 24 LEU 25 THR 26 VAL 27 LEU 28 VAL 29 PHE 30 TYR 31 LEU 32 PRO 33 SER 34 GLU 35 CYS 36 GLY 37 GLU 38 LYS 39 ILE 40 THR 41 LEU 42 CYS 43 ILE 44 SER 45 VAL 46 LEU 47 LEU 48 SER 49 LEU 50 THR 51 VAL 52 PHE 53 LEU 54 LEU 55 LEU 56 ILE 57 THR 58 GLU 59 ILE 60 ILE 61 PRO 62 SER 63 THR 64 SER 65 SER 66 VAL 67 SER 68 PRO 69 SER 70 ILE 71 GLY 72 GLU 73 TYR 74 LEU 75 LEU 76 PHE 77 THR 78 MET 79 ILE 80 PHE 81 VAL 82 THR 83 LEU 84 SER 85 ILE 86 VAL 87 ILE 88 THR 89 VAL 90 PHE 91 VAL 92 LEU 93 ASN 94 VAL 95 HIS 96 HIS 97 ARG 98 SER 99 PRO 100 GLU 101 THR 102 HIS 103 THR 104 GLY 105 GLY 106 GLY 107 GLY 108 GLY 109 ILE 110 ASP 111 ARG 112 ILE 113 PHE 114 LEU 115 TRP 116 MET 117 PHE 118 ILE 119 ILE 120 VAL 121 CYS 122 LEU 123 LEU 124 GLY 125 THR 126 VAL 127 GLY 128 LEU 129 PHE 130 LEU 131 PRO 132 PRO 133 TRP 134 LEU 135 ALA 136 GLY 137 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2LLY "Nmr Structures Of The Transmembrane Domains Of The Nachr A4 Subunit" 100.00 137 100.00 100.00 3.52e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $a4b2_nAchR Human 9606 Eukaryota Metazoa Homo sapiens 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 $a4b2_nAchR 'recombinant technology' . Escherichia coli . pTBSG1 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 $a4b2_nAchR 0.25 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 5 mM 'natural abundance' LDAO 1.5 % 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' D2O 5 % '[U-100% 2H]' DSS 0.1 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 4.65 . pH pressure 1 . atm temperature 318 . 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 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 'transmembrane domains of the a4b2 nAChR' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASN HA H 4.732 0.007 1 2 2 2 ASN HB2 H 2.824 0.015 2 3 2 2 ASN HB3 H 2.792 0.015 2 4 2 2 ASN C C 175.227 0.200 1 5 2 2 ASN CA C 53.626 0.029 1 6 2 2 ASN CB C 38.934 0.113 1 7 3 3 ALA H H 8.378 0.003 1 8 3 3 ALA HA H 4.216 0.003 1 9 3 3 ALA HB H 1.374 0.002 1 10 3 3 ALA C C 177.924 0.200 1 11 3 3 ALA CA C 53.514 0.025 1 12 3 3 ALA CB C 19.029 0.061 1 13 3 3 ALA N N 124.347 0.020 1 14 4 4 GLU H H 8.219 0.006 1 15 4 4 GLU HA H 4.190 0.012 1 16 4 4 GLU HB2 H 2.024 0.015 2 17 4 4 GLU HB3 H 1.967 0.013 2 18 4 4 GLU HG2 H 2.234 0.005 2 19 4 4 GLU C C 176.398 0.200 1 20 4 4 GLU CA C 56.984 0.104 1 21 4 4 GLU CB C 29.946 0.097 1 22 4 4 GLU CG C 36.014 0.033 1 23 4 4 GLU N N 117.721 0.011 1 24 5 5 GLU H H 8.003 0.003 1 25 5 5 GLU HA H 4.208 0.008 1 26 5 5 GLU HB2 H 2.002 0.016 2 27 5 5 GLU HB3 H 1.961 0.009 2 28 5 5 GLU HG2 H 2.254 0.014 2 29 5 5 GLU C C 176.581 0.200 1 30 5 5 GLU CA C 57.045 0.099 1 31 5 5 GLU CB C 30.038 0.035 1 32 5 5 GLU CG C 36.064 0.065 1 33 5 5 GLU N N 119.627 0.035 1 34 6 6 LEU H H 8.104 0.008 1 35 6 6 LEU HA H 4.425 0.017 1 36 6 6 LEU HB2 H 1.708 0.011 2 37 6 6 LEU HB3 H 1.575 0.015 2 38 6 6 LEU HG H 1.684 0.015 1 39 6 6 LEU HD1 H 0.892 0.009 1 40 6 6 LEU HD2 H 0.855 0.002 1 41 6 6 LEU CA C 55.635 0.020 1 42 6 6 LEU CB C 41.296 0.016 1 43 6 6 LEU CG C 27.255 0.008 1 44 6 6 LEU CD1 C 24.958 0.224 2 45 6 6 LEU CD2 C 24.446 0.046 2 46 6 6 LEU N N 121.267 0.059 1 47 7 7 PRO HA H 4.399 0.007 1 48 7 7 PRO HB2 H 2.271 0.015 2 49 7 7 PRO HB3 H 1.925 0.006 2 50 7 7 PRO HG2 H 1.988 0.015 2 51 7 7 PRO HG3 H 1.729 0.015 2 52 7 7 PRO HD2 H 3.825 0.005 2 53 7 7 PRO HD3 H 3.592 0.004 2 54 7 7 PRO C C 178.408 0.200 1 55 7 7 PRO CA C 64.712 0.046 1 56 7 7 PRO CB C 31.917 0.096 1 57 7 7 PRO CG C 27.323 0.080 1 58 7 7 PRO CD C 50.272 0.002 1 59 8 8 LEU H H 8.162 0.007 1 60 8 8 LEU HA H 4.089 0.015 1 61 8 8 LEU HB2 H 1.720 0.008 2 62 8 8 LEU HB3 H 1.630 0.007 2 63 8 8 LEU HG H 1.772 0.015 1 64 8 8 LEU HD1 H 0.897 0.018 1 65 8 8 LEU HD2 H 0.823 0.015 1 66 8 8 LEU C C 177.902 0.200 1 67 8 8 LEU CA C 58.105 0.014 1 68 8 8 LEU CB C 41.607 0.148 1 69 8 8 LEU CG C 27.050 0.200 1 70 8 8 LEU CD1 C 24.775 0.041 2 71 8 8 LEU CD2 C 24.833 0.200 2 72 8 8 LEU N N 121.835 0.040 1 73 9 9 PHE H H 8.318 0.010 1 74 9 9 PHE HA H 4.189 0.019 1 75 9 9 PHE HB2 H 3.170 0.012 2 76 9 9 PHE HB3 H 3.042 0.005 2 77 9 9 PHE HD1 H 7.016 0.015 3 78 9 9 PHE HE1 H 7.015 0.015 3 79 9 9 PHE C C 177.596 0.200 1 80 9 9 PHE CA C 61.114 0.054 1 81 9 9 PHE CB C 38.727 0.059 1 82 9 9 PHE CD1 C 130.809 0.200 3 83 9 9 PHE CE1 C 130.171 0.200 3 84 9 9 PHE N N 118.342 0.071 1 85 10 10 TYR H H 8.105 0.008 1 86 10 10 TYR HA H 4.154 0.008 1 87 10 10 TYR HB2 H 3.175 0.001 2 88 10 10 TYR HB3 H 3.048 0.009 2 89 10 10 TYR HD1 H 7.053 0.007 3 90 10 10 TYR HE1 H 6.785 0.004 3 91 10 10 TYR C C 177.630 0.200 1 92 10 10 TYR CA C 61.036 0.018 1 93 10 10 TYR CB C 38.660 0.082 1 94 10 10 TYR CD1 C 132.231 0.157 3 95 10 10 TYR CE1 C 118.513 0.185 3 96 10 10 TYR N N 117.584 0.056 1 97 11 11 THR H H 7.915 0.008 1 98 11 11 THR HA H 3.871 0.015 1 99 11 11 THR HB H 4.296 0.013 1 100 11 11 THR HG2 H 1.138 0.004 1 101 11 11 THR C C 175.955 0.200 1 102 11 11 THR CA C 67.290 0.093 1 103 11 11 THR CB C 68.201 0.063 1 104 11 11 THR CG2 C 21.750 0.024 1 105 11 11 THR N N 115.563 0.036 1 106 12 12 ILE H H 8.186 0.012 1 107 12 12 ILE HA H 3.699 0.014 1 108 12 12 ILE HB H 1.863 0.009 1 109 12 12 ILE HG12 H 1.629 0.001 2 110 12 12 ILE HG13 H 1.179 0.015 2 111 12 12 ILE HG2 H 0.888 0.001 1 112 12 12 ILE HD1 H 0.779 0.002 1 113 12 12 ILE C C 175.773 0.200 1 114 12 12 ILE CA C 64.699 0.062 1 115 12 12 ILE CB C 38.096 0.200 1 116 12 12 ILE CG1 C 28.146 0.091 1 117 12 12 ILE CG2 C 17.989 0.036 1 118 12 12 ILE CD1 C 13.395 0.006 1 119 12 12 ILE N N 119.727 0.075 1 120 13 13 ASN H H 7.601 0.013 1 121 13 13 ASN HA H 4.422 0.001 1 122 13 13 ASN HB3 H 2.410 0.005 2 123 13 13 ASN C C 174.786 0.200 1 124 13 13 ASN CA C 55.555 0.054 1 125 13 13 ASN CB C 39.358 0.188 1 126 13 13 ASN N N 114.190 0.104 1 127 14 14 LEU H H 7.390 0.008 1 128 14 14 LEU HA H 4.196 0.015 1 129 14 14 LEU HB2 H 1.728 0.008 2 130 14 14 LEU HB3 H 1.612 0.008 2 131 14 14 LEU HD1 H 0.843 0.009 1 132 14 14 LEU HD2 H 0.750 0.015 1 133 14 14 LEU C C 177.540 0.200 1 134 14 14 LEU CA C 56.407 0.086 1 135 14 14 LEU CB C 41.842 0.102 1 136 14 14 LEU CD1 C 25.178 0.070 2 137 14 14 LEU CD2 C 24.335 0.026 2 138 14 14 LEU N N 115.031 0.049 1 139 15 15 ILE H H 8.123 0.011 1 140 15 15 ILE HA H 3.613 0.003 1 141 15 15 ILE HB H 2.023 0.014 1 142 15 15 ILE HG13 H 1.236 0.011 2 143 15 15 ILE HG2 H 0.855 0.001 1 144 15 15 ILE HD1 H 0.732 0.003 1 145 15 15 ILE CA C 65.720 0.096 1 146 15 15 ILE CB C 37.612 0.002 1 147 15 15 ILE CG1 C 28.625 0.200 1 148 15 15 ILE CG2 C 17.736 0.076 1 149 15 15 ILE CD1 C 13.505 0.014 1 150 15 15 ILE N N 118.223 0.091 1 151 17 17 PRO HA H 4.069 0.004 1 152 17 17 PRO HB2 H 2.021 0.003 2 153 17 17 PRO HB3 H 1.772 0.016 2 154 17 17 PRO HG2 H 2.310 0.014 2 155 17 17 PRO HG3 H 1.799 0.015 2 156 17 17 PRO HD2 H 3.475 0.015 2 157 17 17 PRO HD3 H 3.415 0.010 2 158 17 17 PRO C C 177.721 0.200 1 159 17 17 PRO CA C 66.761 0.051 1 160 17 17 PRO CB C 30.742 0.010 1 161 17 17 PRO CG C 28.434 0.015 1 162 17 17 PRO CD C 50.337 0.035 1 163 18 18 CYS H H 7.410 0.011 1 164 18 18 CYS HA H 4.008 0.008 1 165 18 18 CYS HB2 H 3.069 0.004 2 166 18 18 CYS HB3 H 2.609 0.009 2 167 18 18 CYS C C 177.683 0.200 1 168 18 18 CYS CA C 64.500 0.083 1 169 18 18 CYS CB C 26.873 0.042 1 170 18 18 CYS N N 113.538 0.032 1 171 19 19 LEU H H 8.635 0.010 1 172 19 19 LEU HA H 3.999 0.007 1 173 19 19 LEU HB2 H 1.764 0.006 2 174 19 19 LEU HG H 1.733 0.015 1 175 19 19 LEU HD1 H 0.796 0.011 1 176 19 19 LEU C C 178.608 0.200 1 177 19 19 LEU CA C 58.421 0.123 1 178 19 19 LEU CB C 41.844 0.200 1 179 19 19 LEU CG C 26.859 0.200 1 180 19 19 LEU CD1 C 25.166 0.200 2 181 19 19 LEU N N 122.545 0.046 1 182 20 20 LEU H H 8.392 0.008 1 183 20 20 LEU HA H 4.006 0.011 1 184 20 20 LEU HB2 H 1.759 0.023 2 185 20 20 LEU HB3 H 1.568 0.010 2 186 20 20 LEU HD2 H 0.808 0.010 1 187 20 20 LEU C C 178.540 0.200 1 188 20 20 LEU CA C 58.799 0.026 1 189 20 20 LEU CB C 41.999 0.142 1 190 20 20 LEU CD2 C 24.635 0.117 2 191 20 20 LEU N N 119.404 0.055 1 192 21 21 ILE H H 8.403 0.008 1 193 21 21 ILE HA H 3.651 0.017 1 194 21 21 ILE HB H 1.846 0.010 1 195 21 21 ILE HG13 H 1.240 0.018 2 196 21 21 ILE HG2 H 0.859 0.004 1 197 21 21 ILE HD1 H 0.800 0.015 1 198 21 21 ILE C C 177.249 0.200 1 199 21 21 ILE CA C 65.261 0.075 1 200 21 21 ILE CB C 37.960 0.118 1 201 21 21 ILE CG1 C 28.562 0.200 1 202 21 21 ILE CG2 C 17.567 0.093 1 203 21 21 ILE CD1 C 12.857 0.200 1 204 21 21 ILE N N 117.335 0.099 1 205 22 22 SER H H 8.271 0.009 1 206 22 22 SER HA H 4.056 0.006 1 207 22 22 SER HB2 H 3.717 0.025 2 208 22 22 SER C C 176.813 0.200 1 209 22 22 SER CA C 63.866 0.096 1 210 22 22 SER CB C 62.898 0.200 1 211 22 22 SER N N 116.385 0.111 1 212 23 23 CYS H H 8.161 0.019 1 213 23 23 CYS HA H 3.990 0.005 1 214 23 23 CYS HB2 H 3.111 0.008 2 215 23 23 CYS HB3 H 2.636 0.020 2 216 23 23 CYS C C 177.594 0.200 1 217 23 23 CYS CA C 64.429 0.028 1 218 23 23 CYS CB C 26.940 0.026 1 219 23 23 CYS N N 119.001 0.224 1 220 24 24 LEU H H 8.106 0.009 1 221 24 24 LEU HA H 3.977 0.011 1 222 24 24 LEU HB2 H 1.814 0.006 2 223 24 24 LEU HB3 H 1.683 0.008 2 224 24 24 LEU HD1 H 0.827 0.011 1 225 24 24 LEU HD2 H 0.790 0.015 1 226 24 24 LEU C C 177.944 0.200 1 227 24 24 LEU CA C 58.287 0.041 1 228 24 24 LEU CB C 41.903 0.122 1 229 24 24 LEU CD1 C 24.681 0.200 2 230 24 24 LEU CD2 C 24.259 0.200 2 231 24 24 LEU N N 117.814 0.061 1 232 25 25 THR H H 7.924 0.013 1 233 25 25 THR HA H 3.687 0.015 1 234 25 25 THR HG2 H 1.220 0.010 1 235 25 25 THR C C 175.845 0.200 1 236 25 25 THR CA C 68.306 0.064 1 237 25 25 THR CG2 C 22.191 0.200 1 238 25 25 THR N N 115.670 0.094 1 239 26 26 VAL H H 7.764 0.014 1 240 26 26 VAL HA H 3.515 0.005 1 241 26 26 VAL HB H 2.239 0.011 1 242 26 26 VAL HG1 H 1.094 0.002 1 243 26 26 VAL HG2 H 0.899 0.015 1 244 26 26 VAL C C 177.530 0.200 1 245 26 26 VAL CA C 67.281 0.154 1 246 26 26 VAL CB C 31.724 0.058 1 247 26 26 VAL CG1 C 23.312 0.104 2 248 26 26 VAL CG2 C 21.720 0.200 2 249 26 26 VAL N N 118.809 0.114 1 250 27 27 LEU H H 7.912 0.008 1 251 27 27 LEU HA H 4.036 0.010 1 252 27 27 LEU HB2 H 1.896 0.019 2 253 27 27 LEU HG H 1.864 0.015 1 254 27 27 LEU HD1 H 0.855 0.001 1 255 27 27 LEU HD2 H 0.807 0.015 1 256 27 27 LEU C C 178.163 0.200 1 257 27 27 LEU CA C 58.509 0.096 1 258 27 27 LEU CB C 41.919 0.082 1 259 27 27 LEU CG C 26.783 0.200 1 260 27 27 LEU CD1 C 25.896 0.124 2 261 27 27 LEU CD2 C 24.951 0.200 2 262 27 27 LEU N N 117.958 0.103 1 263 28 28 VAL H H 7.892 0.014 1 264 28 28 VAL HA H 3.535 0.014 1 265 28 28 VAL HB H 2.046 0.016 1 266 28 28 VAL HG1 H 0.923 0.012 1 267 28 28 VAL HG2 H 0.601 0.005 1 268 28 28 VAL C C 176.871 0.200 1 269 28 28 VAL CA C 65.977 0.067 1 270 28 28 VAL CB C 31.934 0.200 1 271 28 28 VAL CG1 C 22.692 0.229 2 272 28 28 VAL CG2 C 21.907 0.174 2 273 28 28 VAL N N 114.472 0.132 1 274 29 29 PHE H H 7.748 0.006 1 275 29 29 PHE HA H 4.203 0.011 1 276 29 29 PHE HB2 H 2.927 0.009 2 277 29 29 PHE HB3 H 2.846 0.010 2 278 29 29 PHE HD1 H 7.244 0.016 3 279 29 29 PHE HE1 H 7.108 0.015 3 280 29 29 PHE C C 176.614 0.200 1 281 29 29 PHE CA C 60.964 0.061 1 282 29 29 PHE CB C 39.752 0.008 1 283 29 29 PHE CD1 C 131.651 0.100 3 284 29 29 PHE CE1 C 130.277 0.200 3 285 29 29 PHE N N 115.206 0.149 1 286 30 30 TYR H H 7.985 0.008 1 287 30 30 TYR HA H 4.322 0.015 1 288 30 30 TYR HB2 H 2.920 0.015 2 289 30 30 TYR HB3 H 2.824 0.011 2 290 30 30 TYR HD1 H 7.238 0.010 3 291 30 30 TYR HE1 H 6.707 0.015 3 292 30 30 TYR C C 175.553 0.200 1 293 30 30 TYR CA C 59.598 0.108 1 294 30 30 TYR CB C 39.763 0.025 1 295 30 30 TYR CD1 C 132.743 0.200 3 296 30 30 TYR CE1 C 118.127 0.200 3 297 30 30 TYR N N 115.975 0.139 1 298 31 31 LEU H H 7.643 0.010 1 299 31 31 LEU HA H 4.427 0.015 1 300 31 31 LEU HB2 H 1.806 0.001 2 301 31 31 LEU HD1 H 0.839 0.008 1 302 31 31 LEU CA C 54.665 0.067 1 303 31 31 LEU CB C 42.388 0.200 1 304 31 31 LEU CD1 C 23.607 0.200 2 305 31 31 LEU N N 120.780 0.105 1 306 32 32 PRO HD2 H 3.692 0.007 2 307 32 32 PRO HD3 H 3.503 0.006 2 308 32 32 PRO CD C 50.332 0.039 1 309 34 34 GLU C C 176.271 0.200 1 310 34 34 GLU CA C 57.590 0.200 1 311 35 35 CYS H H 7.970 0.012 1 312 35 35 CYS HA H 4.367 0.017 1 313 35 35 CYS HB2 H 2.923 0.009 2 314 35 35 CYS HB3 H 2.861 0.011 2 315 35 35 CYS C C 175.198 0.200 1 316 35 35 CYS CA C 60.293 0.153 1 317 35 35 CYS CB C 28.130 0.015 1 318 35 35 CYS N N 116.430 0.230 1 319 36 36 GLY H H 8.120 0.013 1 320 36 36 GLY HA2 H 3.878 0.013 2 321 36 36 GLY C C 174.610 0.200 1 322 36 36 GLY CA C 46.004 0.200 1 323 36 36 GLY N N 108.315 0.035 1 324 37 37 GLU H H 8.423 0.006 1 325 37 37 GLU HA H 4.047 0.010 1 326 37 37 GLU HB2 H 2.132 0.007 2 327 37 37 GLU HG2 H 2.300 0.015 2 328 37 37 GLU C C 177.338 0.200 1 329 37 37 GLU CA C 58.507 0.075 1 330 37 37 GLU CB C 29.570 0.200 1 331 37 37 GLU CG C 35.899 0.200 1 332 37 37 GLU N N 121.347 0.038 1 333 38 38 LYS H H 8.211 0.008 1 334 38 38 LYS HA H 4.196 0.009 1 335 38 38 LYS HB2 H 1.858 0.014 2 336 38 38 LYS HG2 H 1.434 0.012 2 337 38 38 LYS HG3 H 1.390 0.007 2 338 38 38 LYS HD2 H 1.629 0.013 2 339 38 38 LYS HE2 H 2.961 0.002 2 340 38 38 LYS C C 177.976 0.200 1 341 38 38 LYS CA C 58.273 0.055 1 342 38 38 LYS CB C 31.649 0.200 1 343 38 38 LYS CG C 24.849 0.072 1 344 38 38 LYS CD C 29.138 0.200 1 345 38 38 LYS CE C 42.177 0.028 1 346 38 38 LYS N N 123.788 0.093 1 347 39 39 ILE H H 7.933 0.012 1 348 39 39 ILE HA H 3.608 0.013 1 349 39 39 ILE HG2 H 0.860 0.014 1 350 39 39 ILE HD1 H 0.827 0.001 1 351 39 39 ILE C C 177.204 0.200 1 352 39 39 ILE CA C 65.501 0.125 1 353 39 39 ILE CG2 C 17.896 0.148 1 354 39 39 ILE CD1 C 12.991 0.008 1 355 39 39 ILE N N 115.675 0.092 1 356 40 40 THR H H 8.362 0.013 1 357 40 40 THR HA H 3.844 0.013 1 358 40 40 THR HG2 H 1.161 0.003 1 359 40 40 THR C C 175.983 0.200 1 360 40 40 THR CA C 67.360 0.107 1 361 40 40 THR CG2 C 21.542 0.040 1 362 40 40 THR N N 117.411 0.183 1 363 41 41 LEU H H 8.282 0.015 1 364 41 41 LEU HA H 4.016 0.015 1 365 41 41 LEU HB2 H 1.728 0.003 2 366 41 41 LEU HB3 H 1.616 0.002 2 367 41 41 LEU HD1 H 0.850 0.004 1 368 41 41 LEU C C 178.914 0.200 1 369 41 41 LEU CA C 58.366 0.200 1 370 41 41 LEU CB C 42.050 0.121 1 371 41 41 LEU CD1 C 24.928 0.200 2 372 41 41 LEU N N 123.059 0.157 1 373 42 42 CYS H H 8.195 0.011 1 374 42 42 CYS HA H 3.936 0.008 1 375 42 42 CYS HB2 H 3.116 0.015 2 376 42 42 CYS HB3 H 2.691 0.011 2 377 42 42 CYS C C 176.607 0.200 1 378 42 42 CYS CA C 64.317 0.028 1 379 42 42 CYS CB C 26.919 0.036 1 380 42 42 CYS N N 118.762 0.075 1 381 43 43 ILE H H 8.428 0.014 1 382 43 43 ILE HA H 3.607 0.007 1 383 43 43 ILE HB H 1.878 0.002 1 384 43 43 ILE HG13 H 1.241 0.005 2 385 43 43 ILE HG2 H 0.766 0.004 1 386 43 43 ILE HD1 H 0.748 0.004 1 387 43 43 ILE C C 177.323 0.200 1 388 43 43 ILE CA C 65.249 0.025 1 389 43 43 ILE CB C 38.038 0.134 1 390 43 43 ILE CG1 C 28.551 0.200 1 391 43 43 ILE CG2 C 17.505 0.200 1 392 43 43 ILE CD1 C 13.080 0.116 1 393 43 43 ILE N N 117.589 0.099 1 394 44 44 SER H H 7.984 0.011 1 395 44 44 SER HA H 4.012 0.005 1 396 44 44 SER C C 176.965 0.200 1 397 44 44 SER CA C 63.575 0.087 1 398 44 44 SER N N 115.950 0.088 1 399 45 45 VAL H H 8.280 0.011 1 400 45 45 VAL HA H 3.548 0.006 1 401 45 45 VAL HB H 2.212 0.008 1 402 45 45 VAL HG1 H 1.013 0.010 1 403 45 45 VAL HG2 H 0.863 0.003 1 404 45 45 VAL C C 177.139 0.200 1 405 45 45 VAL CA C 67.233 0.097 1 406 45 45 VAL CB C 31.642 0.200 1 407 45 45 VAL CG1 C 23.314 0.071 2 408 45 45 VAL CG2 C 21.542 0.033 2 409 45 45 VAL N N 123.544 0.034 1 410 46 46 LEU H H 8.117 0.010 1 411 46 46 LEU HA H 3.943 0.007 1 412 46 46 LEU HB2 H 1.833 0.013 2 413 46 46 LEU HD1 H 0.836 0.015 1 414 46 46 LEU C C 180.125 0.200 1 415 46 46 LEU CA C 58.600 0.084 1 416 46 46 LEU CB C 42.012 0.200 1 417 46 46 LEU CD1 C 24.860 0.200 2 418 46 46 LEU N N 119.883 0.157 1 419 47 47 LEU H H 8.933 0.012 1 420 47 47 LEU HA H 4.004 0.022 1 421 47 47 LEU HB2 H 1.765 0.002 2 422 47 47 LEU HB3 H 1.562 0.008 2 423 47 47 LEU HG H 1.757 0.006 1 424 47 47 LEU HD1 H 0.818 0.003 1 425 47 47 LEU HD2 H 0.798 0.002 1 426 47 47 LEU C C 178.370 0.200 1 427 47 47 LEU CA C 58.426 0.126 1 428 47 47 LEU CB C 42.055 0.171 1 429 47 47 LEU CG C 27.154 0.128 1 430 47 47 LEU CD1 C 24.983 0.006 2 431 47 47 LEU CD2 C 24.483 0.164 2 432 47 47 LEU N N 120.193 0.088 1 433 48 48 SER H H 7.996 0.013 1 434 48 48 SER HA H 4.013 0.012 1 435 48 48 SER HB2 H 3.721 0.008 2 436 48 48 SER C C 175.642 0.200 1 437 48 48 SER CA C 63.571 0.008 1 438 48 48 SER CB C 62.879 0.200 1 439 48 48 SER N N 115.861 0.012 1 440 49 49 LEU H H 8.352 0.016 1 441 49 49 LEU HA H 4.035 0.005 1 442 49 49 LEU HB2 H 1.797 0.006 2 443 49 49 LEU HG H 1.780 0.015 1 444 49 49 LEU HD1 H 0.823 0.015 1 445 49 49 LEU C C 178.229 0.200 1 446 49 49 LEU CA C 58.283 0.080 1 447 49 49 LEU CB C 41.946 0.034 1 448 49 49 LEU CG C 27.072 0.200 1 449 49 49 LEU CD1 C 25.172 0.200 2 450 49 49 LEU N N 120.673 0.065 1 451 50 50 THR H H 7.937 0.011 1 452 50 50 THR HA H 3.672 0.018 1 453 50 50 THR HG2 H 1.233 0.010 1 454 50 50 THR C C 175.877 0.200 1 455 50 50 THR CA C 68.628 0.098 1 456 50 50 THR CG2 C 22.206 0.200 1 457 50 50 THR N N 115.582 0.093 1 458 51 51 VAL H H 8.115 0.014 1 459 51 51 VAL HA H 3.498 0.016 1 460 51 51 VAL HB H 2.176 0.007 1 461 51 51 VAL HG1 H 1.002 0.004 1 462 51 51 VAL HG2 H 0.853 0.011 1 463 51 51 VAL C C 177.162 0.200 1 464 51 51 VAL CA C 67.585 0.090 1 465 51 51 VAL CB C 31.521 0.052 1 466 51 51 VAL CG1 C 23.385 0.200 2 467 51 51 VAL CG2 C 21.491 0.030 2 468 51 51 VAL N N 119.774 0.089 1 469 52 52 PHE H H 8.256 0.010 1 470 52 52 PHE HA H 4.122 0.015 1 471 52 52 PHE HB2 H 3.193 0.007 2 472 52 52 PHE HD1 H 7.033 0.006 3 473 52 52 PHE HE1 H 7.025 0.015 3 474 52 52 PHE C C 176.697 0.200 1 475 52 52 PHE CA C 61.771 0.056 1 476 52 52 PHE CB C 39.262 0.040 1 477 52 52 PHE CD1 C 130.775 0.200 3 478 52 52 PHE CE1 C 130.178 0.200 3 479 52 52 PHE N N 118.808 0.071 1 480 53 53 LEU H H 8.443 0.018 1 481 53 53 LEU HA H 3.893 0.017 1 482 53 53 LEU HB2 H 1.818 0.013 2 483 53 53 LEU HG H 1.808 0.015 1 484 53 53 LEU HD1 H 0.829 0.002 1 485 53 53 LEU C C 179.319 0.200 1 486 53 53 LEU CA C 57.985 0.037 1 487 53 53 LEU CB C 41.827 0.117 1 488 53 53 LEU CG C 27.049 0.200 1 489 53 53 LEU CD1 C 24.809 0.013 2 490 53 53 LEU N N 117.267 0.081 1 491 54 54 LEU H H 8.205 0.012 1 492 54 54 LEU HA H 4.054 0.001 1 493 54 54 LEU HB2 H 1.856 0.006 2 494 54 54 LEU HB3 H 1.615 0.015 2 495 54 54 LEU HD1 H 0.817 0.002 1 496 54 54 LEU C C 178.827 0.200 1 497 54 54 LEU CA C 58.105 0.087 1 498 54 54 LEU CB C 41.947 0.056 1 499 54 54 LEU CD1 C 24.961 0.019 2 500 54 54 LEU N N 119.762 0.044 1 501 55 55 LEU H H 8.179 0.010 1 502 55 55 LEU HA H 4.077 0.013 1 503 55 55 LEU HB2 H 1.853 0.006 2 504 55 55 LEU HB3 H 1.526 0.013 2 505 55 55 LEU HG H 1.791 0.015 1 506 55 55 LEU HD2 H 0.803 0.005 1 507 55 55 LEU C C 178.909 0.200 1 508 55 55 LEU CA C 58.108 0.064 1 509 55 55 LEU CB C 41.979 0.020 1 510 55 55 LEU CG C 27.011 0.200 1 511 55 55 LEU CD2 C 24.221 0.090 2 512 55 55 LEU N N 118.585 0.137 1 513 56 56 ILE H H 8.040 0.010 1 514 56 56 ILE HA H 3.729 0.019 1 515 56 56 ILE HB H 1.813 0.004 1 516 56 56 ILE HG12 H 1.297 0.015 2 517 56 56 ILE HG13 H 1.070 0.004 2 518 56 56 ILE HG2 H 0.736 0.009 1 519 56 56 ILE HD1 H 0.585 0.002 1 520 56 56 ILE C C 176.988 0.200 1 521 56 56 ILE CA C 64.257 0.046 1 522 56 56 ILE CB C 37.417 0.200 1 523 56 56 ILE CG1 C 28.638 0.008 1 524 56 56 ILE CG2 C 17.994 0.089 1 525 56 56 ILE CD1 C 13.159 0.080 1 526 56 56 ILE N N 116.079 0.078 1 527 57 57 THR H H 7.655 0.009 1 528 57 57 THR HA H 4.015 0.002 1 529 57 57 THR HB H 4.218 0.005 1 530 57 57 THR HG2 H 1.239 0.007 1 531 57 57 THR C C 175.435 0.200 1 532 57 57 THR CA C 65.067 0.049 1 533 57 57 THR CB C 69.179 0.200 1 534 57 57 THR CG2 C 22.294 0.035 1 535 57 57 THR N N 110.105 0.059 1 536 58 58 GLU H H 7.521 0.004 1 537 58 58 GLU HA H 4.333 0.007 1 538 58 58 GLU HB2 H 2.131 0.006 2 539 58 58 GLU HB3 H 1.994 0.001 2 540 58 58 GLU HG2 H 2.372 0.006 2 541 58 58 GLU HG3 H 2.173 0.015 2 542 58 58 GLU C C 176.940 0.200 1 543 58 58 GLU CA C 57.068 0.022 1 544 58 58 GLU CB C 29.396 0.004 1 545 58 58 GLU CG C 34.677 0.002 1 546 58 58 GLU N N 117.313 0.125 1 547 59 59 ILE H H 7.579 0.011 1 548 59 59 ILE HA H 4.089 0.014 1 549 59 59 ILE HB H 1.960 0.009 1 550 59 59 ILE HG12 H 1.568 0.009 2 551 59 59 ILE HG13 H 1.243 0.016 2 552 59 59 ILE HG2 H 0.881 0.015 1 553 59 59 ILE HD1 H 0.775 0.003 1 554 59 59 ILE C C 175.456 0.200 1 555 59 59 ILE CA C 62.434 0.049 1 556 59 59 ILE CB C 38.657 0.205 1 557 59 59 ILE CG1 C 28.211 0.038 1 558 59 59 ILE CG2 C 17.938 0.012 1 559 59 59 ILE CD1 C 13.425 0.034 1 560 59 59 ILE N N 114.870 0.087 1 561 60 60 ILE H H 7.629 0.016 1 562 60 60 ILE HA H 4.304 0.007 1 563 60 60 ILE HB H 1.956 0.005 1 564 60 60 ILE HG12 H 1.575 0.004 2 565 60 60 ILE HG13 H 1.130 0.004 2 566 60 60 ILE HG2 H 0.895 0.011 1 567 60 60 ILE HD1 H 0.775 0.002 1 568 60 60 ILE CA C 59.617 0.060 1 569 60 60 ILE CB C 38.862 0.200 1 570 60 60 ILE CG1 C 27.593 0.056 1 571 60 60 ILE CG2 C 17.892 0.067 1 572 60 60 ILE CD1 C 13.430 0.033 1 573 60 60 ILE N N 119.354 0.098 1 574 61 61 PRO HA H 4.400 0.015 1 575 61 61 PRO HB2 H 2.300 0.003 2 576 61 61 PRO HB3 H 1.974 0.005 2 577 61 61 PRO HG2 H 1.993 0.015 2 578 61 61 PRO HD2 H 3.742 0.014 2 579 61 61 PRO HD3 H 3.558 0.015 2 580 61 61 PRO C C 177.144 0.200 1 581 61 61 PRO CA C 63.808 0.103 1 582 61 61 PRO CB C 31.882 0.220 1 583 61 61 PRO CG C 27.452 0.200 1 584 61 61 PRO CD C 50.443 0.045 1 585 62 62 SER H H 8.186 0.004 1 586 62 62 SER HA H 4.434 0.010 1 587 62 62 SER HB2 H 3.900 0.007 2 588 62 62 SER C C 175.161 0.200 1 589 62 62 SER CA C 59.047 0.040 1 590 62 62 SER CB C 63.704 0.100 1 591 62 62 SER N N 114.474 0.081 1 592 63 63 THR H H 7.963 0.007 1 593 63 63 THR HA H 4.319 0.004 1 594 63 63 THR HB H 4.299 0.005 1 595 63 63 THR HG2 H 1.195 0.021 1 596 63 63 THR C C 174.834 0.200 1 597 63 63 THR CA C 62.377 0.026 1 598 63 63 THR CB C 69.422 0.127 1 599 63 63 THR CG2 C 21.870 0.038 1 600 63 63 THR N N 113.573 0.084 1 601 64 64 SER H H 8.052 0.004 1 602 64 64 SER HA H 4.428 0.015 1 603 64 64 SER HB2 H 3.870 0.004 2 604 64 64 SER C C 174.618 0.200 1 605 64 64 SER CA C 59.045 0.050 1 606 64 64 SER CB C 63.700 0.055 1 607 64 64 SER N N 116.598 0.058 1 608 65 65 SER H H 8.114 0.002 1 609 65 65 SER HA H 4.432 0.004 1 610 65 65 SER HB2 H 3.866 0.007 2 611 65 65 SER C C 174.335 0.200 1 612 65 65 SER CA C 58.927 0.040 1 613 65 65 SER CB C 63.621 0.003 1 614 65 65 SER N N 116.673 0.035 1 615 66 66 VAL H H 7.740 0.003 1 616 66 66 VAL HA H 4.170 0.005 1 617 66 66 VAL HB H 2.082 0.006 1 618 66 66 VAL HG1 H 0.893 0.003 1 619 66 66 VAL HG2 H 0.889 0.001 1 620 66 66 VAL C C 175.278 0.200 1 621 66 66 VAL CA C 62.062 0.033 1 622 66 66 VAL CB C 32.629 0.161 1 623 66 66 VAL CG1 C 21.492 0.200 2 624 66 66 VAL CG2 C 20.724 0.116 2 625 66 66 VAL N N 119.054 0.023 1 626 67 67 SER H H 8.060 0.007 1 627 67 67 SER HA H 4.704 0.007 1 628 67 67 SER HB2 H 3.866 0.010 2 629 67 67 SER CA C 56.715 0.050 1 630 67 67 SER CB C 63.624 0.200 1 631 67 67 SER N N 118.882 0.052 1 632 68 68 PRO HA H 4.400 0.015 1 633 68 68 PRO HB3 H 1.903 0.013 2 634 68 68 PRO HD2 H 3.815 0.015 2 635 68 68 PRO HD3 H 3.765 0.015 2 636 68 68 PRO C C 176.925 0.200 1 637 68 68 PRO CA C 63.748 0.085 1 638 68 68 PRO CB C 32.005 0.200 1 639 68 68 PRO CD C 50.464 0.029 1 640 69 69 SER H H 8.205 0.008 1 641 69 69 SER HA H 4.422 0.020 1 642 69 69 SER HB2 H 3.909 0.002 2 643 69 69 SER C C 175.617 0.200 1 644 69 69 SER CA C 58.697 0.073 1 645 69 69 SER CB C 63.804 0.200 1 646 69 69 SER N N 114.930 0.021 1 647 70 70 ILE H H 8.283 0.011 1 648 70 70 ILE HA H 3.992 0.006 1 649 70 70 ILE HB H 1.999 0.007 1 650 70 70 ILE HG12 H 1.636 0.002 2 651 70 70 ILE HG13 H 1.277 0.010 2 652 70 70 ILE HG2 H 0.938 0.011 1 653 70 70 ILE HD1 H 0.921 0.001 1 654 70 70 ILE C C 177.524 0.200 1 655 70 70 ILE CA C 64.335 0.051 1 656 70 70 ILE CB C 37.460 0.130 1 657 70 70 ILE CG1 C 28.630 0.217 1 658 70 70 ILE CG2 C 17.878 0.059 1 659 70 70 ILE CD1 C 13.331 0.085 1 660 70 70 ILE N N 120.840 0.126 1 661 71 71 GLY H H 8.557 0.005 1 662 71 71 GLY HA2 H 3.870 0.007 2 663 71 71 GLY HA3 H 3.644 0.002 2 664 71 71 GLY C C 175.296 0.200 1 665 71 71 GLY CA C 47.455 0.107 1 666 71 71 GLY N N 107.823 0.076 1 667 72 72 GLU H H 7.922 0.012 1 668 72 72 GLU HA H 3.847 0.006 1 669 72 72 GLU HB2 H 2.105 0.018 2 670 72 72 GLU HB3 H 1.829 0.018 2 671 72 72 GLU HG2 H 2.247 0.005 2 672 72 72 GLU C C 178.198 0.200 1 673 72 72 GLU CA C 60.117 0.031 1 674 72 72 GLU CB C 29.393 0.070 1 675 72 72 GLU CG C 36.257 0.200 1 676 72 72 GLU N N 120.835 0.085 1 677 73 73 TYR H H 8.062 0.009 1 678 73 73 TYR HA H 4.162 0.001 1 679 73 73 TYR HB2 H 3.136 0.009 2 680 73 73 TYR HB3 H 2.968 0.009 2 681 73 73 TYR HD2 H 7.019 0.005 3 682 73 73 TYR HE2 H 6.686 0.015 3 683 73 73 TYR C C 179.912 0.200 1 684 73 73 TYR CA C 62.155 0.170 1 685 73 73 TYR CB C 38.766 0.113 1 686 73 73 TYR CD2 C 132.332 0.200 3 687 73 73 TYR CE2 C 118.018 0.200 3 688 73 73 TYR N N 117.375 0.092 1 689 74 74 LEU H H 8.552 0.011 1 690 74 74 LEU HA H 4.049 0.003 1 691 74 74 LEU HB2 H 1.852 0.013 2 692 74 74 LEU HB3 H 1.619 0.006 2 693 74 74 LEU HG H 1.841 0.003 1 694 74 74 LEU HD1 H 0.893 0.009 1 695 74 74 LEU HD2 H 0.801 0.015 1 696 74 74 LEU C C 178.063 0.200 1 697 74 74 LEU CA C 58.495 0.050 1 698 74 74 LEU CB C 41.847 0.203 1 699 74 74 LEU CG C 26.938 0.033 1 700 74 74 LEU CD1 C 25.383 0.044 2 701 74 74 LEU CD2 C 24.472 0.200 2 702 74 74 LEU N N 121.493 0.095 1 703 75 75 LEU H H 8.276 0.009 1 704 75 75 LEU HA H 4.040 0.015 1 705 75 75 LEU HB2 H 1.776 0.022 2 706 75 75 LEU HB3 H 1.632 0.015 2 707 75 75 LEU HD1 H 0.835 0.013 1 708 75 75 LEU C C 178.515 0.200 1 709 75 75 LEU CA C 58.638 0.048 1 710 75 75 LEU CB C 42.039 0.072 1 711 75 75 LEU CD1 C 24.626 0.063 2 712 75 75 LEU N N 120.375 0.080 1 713 76 76 PHE H H 8.454 0.006 1 714 76 76 PHE HA H 4.079 0.017 1 715 76 76 PHE HB2 H 3.137 0.005 2 716 76 76 PHE HD1 H 7.045 0.007 3 717 76 76 PHE HE1 H 7.034 0.015 3 718 76 76 PHE C C 177.399 0.200 1 719 76 76 PHE CA C 61.734 0.036 1 720 76 76 PHE CB C 38.741 0.083 1 721 76 76 PHE CD1 C 130.654 0.200 3 722 76 76 PHE CE1 C 130.155 0.200 3 723 76 76 PHE N N 116.626 0.206 1 724 77 77 THR H H 8.224 0.015 1 725 77 77 THR HA H 3.687 0.016 1 726 77 77 THR HG2 H 1.088 0.009 1 727 77 77 THR C C 176.018 0.200 1 728 77 77 THR CA C 68.640 0.080 1 729 77 77 THR CG2 C 21.940 0.036 1 730 77 77 THR N N 116.080 0.068 1 731 78 78 MET H H 8.372 0.011 1 732 78 78 MET HA H 4.129 0.018 1 733 78 78 MET HB2 H 2.213 0.015 2 734 78 78 MET HB3 H 2.050 0.007 2 735 78 78 MET HG2 H 2.586 0.020 2 736 78 78 MET HG3 H 2.473 0.013 2 737 78 78 MET HE H 1.896 0.015 1 738 78 78 MET C C 179.608 0.200 1 739 78 78 MET CA C 58.831 0.035 1 740 78 78 MET CB C 31.590 0.014 1 741 78 78 MET CG C 32.810 0.075 1 742 78 78 MET CE C 17.105 0.200 1 743 78 78 MET N N 119.394 0.057 1 744 79 79 ILE H H 8.391 0.012 1 745 79 79 ILE HA H 3.550 0.007 1 746 79 79 ILE HB H 1.940 0.012 1 747 79 79 ILE HG12 H 1.620 0.015 2 748 79 79 ILE HG13 H 1.239 0.019 2 749 79 79 ILE HG2 H 0.767 0.003 1 750 79 79 ILE HD1 H 0.704 0.003 1 751 79 79 ILE C C 176.426 0.200 1 752 79 79 ILE CA C 65.876 0.044 1 753 79 79 ILE CB C 37.673 0.160 1 754 79 79 ILE CG1 C 28.677 0.114 1 755 79 79 ILE CG2 C 17.245 0.213 1 756 79 79 ILE CD1 C 13.297 0.060 1 757 79 79 ILE N N 121.819 0.077 1 758 80 80 PHE H H 8.479 0.010 1 759 80 80 PHE HA H 4.053 0.009 1 760 80 80 PHE HB2 H 3.125 0.004 2 761 80 80 PHE HB3 H 2.921 0.002 2 762 80 80 PHE HD2 H 6.998 0.009 3 763 80 80 PHE HE2 H 6.999 0.015 3 764 80 80 PHE C C 178.568 0.200 1 765 80 80 PHE CA C 62.307 0.051 1 766 80 80 PHE CB C 38.774 0.170 1 767 80 80 PHE CD2 C 130.729 0.200 3 768 80 80 PHE CE2 C 130.155 0.200 3 769 80 80 PHE N N 119.916 0.140 1 770 81 81 VAL H H 8.928 0.010 1 771 81 81 VAL HA H 3.453 0.007 1 772 81 81 VAL HB H 2.168 0.007 1 773 81 81 VAL HG1 H 1.090 0.003 1 774 81 81 VAL HG2 H 0.874 0.013 1 775 81 81 VAL C C 178.225 0.200 1 776 81 81 VAL CA C 67.408 0.032 1 777 81 81 VAL CB C 31.556 0.200 1 778 81 81 VAL CG1 C 23.402 0.032 2 779 81 81 VAL CG2 C 21.521 0.038 2 780 81 81 VAL N N 120.191 0.092 1 781 82 82 THR H H 7.969 0.013 1 782 82 82 THR HA H 3.636 0.017 1 783 82 82 THR HB H 4.161 0.009 1 784 82 82 THR HG2 H 1.058 0.006 1 785 82 82 THR C C 176.420 0.200 1 786 82 82 THR CA C 68.570 0.262 1 787 82 82 THR CB C 68.202 0.219 1 788 82 82 THR CG2 C 21.474 0.110 1 789 82 82 THR N N 115.930 0.132 1 790 83 83 LEU H H 8.483 0.011 1 791 83 83 LEU HA H 3.847 0.013 1 792 83 83 LEU HB2 H 1.726 0.011 2 793 83 83 LEU HG H 1.751 0.015 1 794 83 83 LEU HD1 H 0.752 0.007 1 795 83 83 LEU HD2 H 0.734 0.015 1 796 83 83 LEU C C 178.214 0.200 1 797 83 83 LEU CA C 58.237 0.058 1 798 83 83 LEU CB C 41.791 0.016 1 799 83 83 LEU CG C 27.027 0.200 1 800 83 83 LEU CD1 C 24.540 0.069 2 801 83 83 LEU CD2 C 23.668 0.016 2 802 83 83 LEU N N 119.780 0.059 1 803 84 84 SER H H 8.023 0.007 1 804 84 84 SER HA H 4.099 0.004 1 805 84 84 SER HB2 H 3.906 0.015 2 806 84 84 SER C C 176.799 0.200 1 807 84 84 SER CA C 63.609 0.063 1 808 84 84 SER CB C 63.110 0.200 1 809 84 84 SER N N 114.559 0.082 1 810 85 85 ILE H H 8.054 0.008 1 811 85 85 ILE HA H 3.604 0.017 1 812 85 85 ILE HB H 1.839 0.016 1 813 85 85 ILE HG12 H 1.363 0.007 2 814 85 85 ILE HG13 H 1.061 0.012 2 815 85 85 ILE HG2 H 0.797 0.001 1 816 85 85 ILE HD1 H 0.774 0.008 1 817 85 85 ILE C C 177.487 0.200 1 818 85 85 ILE CA C 65.759 0.069 1 819 85 85 ILE CB C 37.887 0.098 1 820 85 85 ILE CG1 C 28.483 0.025 1 821 85 85 ILE CG2 C 17.341 0.173 1 822 85 85 ILE CD1 C 13.487 0.098 1 823 85 85 ILE N N 123.962 0.055 1 824 86 86 VAL H H 8.158 0.015 1 825 86 86 VAL HA H 3.519 0.007 1 826 86 86 VAL HB H 2.208 0.004 1 827 86 86 VAL HG1 H 1.034 0.001 1 828 86 86 VAL HG2 H 0.888 0.013 1 829 86 86 VAL C C 177.557 0.200 1 830 86 86 VAL CA C 67.535 0.057 1 831 86 86 VAL CB C 31.466 0.137 1 832 86 86 VAL CG1 C 22.960 0.006 2 833 86 86 VAL CG2 C 22.033 0.085 2 834 86 86 VAL N N 118.744 0.128 1 835 87 87 ILE H H 8.459 0.009 1 836 87 87 ILE HA H 3.604 0.010 1 837 87 87 ILE HB H 1.944 0.013 1 838 87 87 ILE HG13 H 1.256 0.012 2 839 87 87 ILE HG2 H 0.766 0.002 1 840 87 87 ILE HD1 H 0.732 0.003 1 841 87 87 ILE C C 177.283 0.200 1 842 87 87 ILE CA C 65.676 0.016 1 843 87 87 ILE CB C 37.589 0.021 1 844 87 87 ILE CG1 C 28.547 0.200 1 845 87 87 ILE CG2 C 17.432 0.073 1 846 87 87 ILE CD1 C 13.480 0.039 1 847 87 87 ILE N N 117.206 0.103 1 848 88 88 THR H H 7.776 0.008 1 849 88 88 THR HA H 3.672 0.014 1 850 88 88 THR HB H 4.320 0.008 1 851 88 88 THR HG2 H 1.027 0.023 1 852 88 88 THR C C 175.485 0.200 1 853 88 88 THR CA C 68.549 0.015 1 854 88 88 THR CB C 68.127 0.200 1 855 88 88 THR CG2 C 22.230 0.066 1 856 88 88 THR N N 116.158 0.041 1 857 89 89 VAL H H 8.206 0.013 1 858 89 89 VAL HA H 3.543 0.011 1 859 89 89 VAL HB H 2.013 0.005 1 860 89 89 VAL HG1 H 0.907 0.005 1 861 89 89 VAL HG2 H 0.618 0.003 1 862 89 89 VAL C C 177.393 0.200 1 863 89 89 VAL CA C 66.590 0.025 1 864 89 89 VAL CB C 31.778 0.200 1 865 89 89 VAL CG1 C 22.958 0.200 2 866 89 89 VAL CG2 C 21.640 0.086 2 867 89 89 VAL N N 117.985 0.058 1 868 90 90 PHE H H 7.956 0.008 1 869 90 90 PHE HA H 4.378 0.006 1 870 90 90 PHE HB2 H 3.164 0.009 2 871 90 90 PHE HB3 H 3.103 0.015 2 872 90 90 PHE HD1 H 7.248 0.017 3 873 90 90 PHE HE1 H 7.126 0.015 3 874 90 90 PHE C C 177.305 0.200 1 875 90 90 PHE CA C 61.119 0.097 1 876 90 90 PHE CB C 39.385 0.036 1 877 90 90 PHE CD1 C 131.763 0.200 3 878 90 90 PHE CE1 C 130.672 0.200 3 879 90 90 PHE N N 116.709 0.116 1 880 91 91 VAL H H 8.239 0.011 1 881 91 91 VAL HA H 3.835 0.005 1 882 91 91 VAL HB H 2.297 0.015 1 883 91 91 VAL HG1 H 1.048 0.007 1 884 91 91 VAL HG2 H 0.933 0.007 1 885 91 91 VAL C C 176.927 0.200 1 886 91 91 VAL CA C 65.347 0.045 1 887 91 91 VAL CB C 31.867 0.017 1 888 91 91 VAL CG1 C 22.648 0.072 2 889 91 91 VAL CG2 C 21.989 0.087 2 890 91 91 VAL N N 116.565 0.092 1 891 92 92 LEU H H 7.967 0.007 1 892 92 92 LEU HA H 4.194 0.014 1 893 92 92 LEU HB2 H 1.818 0.005 2 894 92 92 LEU HB3 H 1.540 0.006 2 895 92 92 LEU HG H 1.792 0.004 1 896 92 92 LEU HD1 H 0.809 0.005 1 897 92 92 LEU HD2 H 0.808 0.003 1 898 92 92 LEU C C 177.180 0.200 1 899 92 92 LEU CA C 56.184 0.034 1 900 92 92 LEU CB C 41.944 0.157 1 901 92 92 LEU CG C 26.907 0.123 1 902 92 92 LEU CD1 C 25.738 0.200 2 903 92 92 LEU CD2 C 24.245 0.108 2 904 92 92 LEU N N 117.443 0.115 1 905 93 93 ASN H H 7.683 0.006 1 906 93 93 ASN HA H 4.647 0.003 1 907 93 93 ASN HB2 H 2.820 0.005 2 908 93 93 ASN HB3 H 2.622 0.001 2 909 93 93 ASN HD21 H 7.473 0.015 2 910 93 93 ASN HD22 H 6.748 0.024 2 911 93 93 ASN C C 175.129 0.200 1 912 93 93 ASN CA C 53.854 0.045 1 913 93 93 ASN CB C 39.395 0.100 1 914 93 93 ASN N N 116.705 0.062 1 915 93 93 ASN ND2 N 112.193 0.026 1 916 94 94 VAL H H 7.627 0.002 1 917 94 94 VAL HA H 3.961 0.002 1 918 94 94 VAL HB H 1.963 0.013 1 919 94 94 VAL HG1 H 0.790 0.007 1 920 94 94 VAL HG2 H 0.761 0.001 1 921 94 94 VAL C C 175.600 0.200 1 922 94 94 VAL CA C 62.825 0.071 1 923 94 94 VAL CB C 32.214 0.054 1 924 94 94 VAL CG1 C 20.905 0.003 2 925 94 94 VAL CG2 C 21.249 0.049 2 926 94 94 VAL N N 118.224 0.037 1 927 95 95 HIS H H 8.263 0.006 1 928 95 95 HIS HA H 4.593 0.020 1 929 95 95 HIS HB2 H 3.188 0.002 2 930 95 95 HIS HB3 H 3.096 0.015 2 931 95 95 HIS HD2 H 7.119 0.015 1 932 95 95 HIS C C 174.146 0.200 1 933 95 95 HIS CA C 55.666 0.041 1 934 95 95 HIS CB C 29.736 0.038 1 935 95 95 HIS CD2 C 120.256 0.200 1 936 95 95 HIS N N 120.999 0.084 1 937 96 96 HIS H H 8.298 0.009 1 938 96 96 HIS HA H 4.633 0.012 1 939 96 96 HIS HB2 H 3.175 0.011 2 940 96 96 HIS HB3 H 3.055 0.015 2 941 96 96 HIS HD2 H 7.240 0.015 1 942 96 96 HIS CA C 55.895 0.242 1 943 96 96 HIS CB C 29.750 0.006 1 944 96 96 HIS CD2 C 120.121 0.200 1 945 96 96 HIS N N 122.740 0.029 1 946 97 97 ARG H H 8.250 0.025 1 947 97 97 ARG HA H 4.312 0.002 1 948 97 97 ARG HB2 H 1.802 0.012 2 949 97 97 ARG HB3 H 1.718 0.015 2 950 97 97 ARG HG2 H 1.571 0.009 2 951 97 97 ARG HD2 H 3.169 0.015 2 952 97 97 ARG C C 175.776 0.200 1 953 97 97 ARG CA C 56.225 0.005 1 954 97 97 ARG CB C 30.912 0.054 1 955 97 97 ARG CG C 27.160 0.200 1 956 97 97 ARG CD C 43.451 0.200 1 957 97 97 ARG N N 118.503 0.300 1 958 98 98 SER H H 8.254 0.004 1 959 98 98 SER HA H 4.722 0.012 1 960 98 98 SER HB2 H 3.849 0.004 2 961 98 98 SER CA C 56.547 0.031 1 962 98 98 SER CB C 63.624 0.200 1 963 98 98 SER N N 118.482 0.019 1 964 99 99 PRO HA H 4.403 0.002 1 965 99 99 PRO HB2 H 2.271 0.015 2 966 99 99 PRO HB3 H 1.917 0.015 2 967 99 99 PRO HG2 H 2.003 0.015 2 968 99 99 PRO HG3 H 1.978 0.015 2 969 99 99 PRO HD2 H 3.788 0.004 2 970 99 99 PRO HD3 H 3.735 0.001 2 971 99 99 PRO C C 176.899 0.200 1 972 99 99 PRO CA C 63.701 0.027 1 973 99 99 PRO CB C 31.949 0.078 1 974 99 99 PRO CG C 27.413 0.011 1 975 99 99 PRO CD C 50.798 0.006 1 976 100 100 GLU H H 8.401 0.002 1 977 100 100 GLU HA H 4.288 0.005 1 978 100 100 GLU HB2 H 2.019 0.003 2 979 100 100 GLU HB3 H 1.928 0.013 2 980 100 100 GLU HG2 H 2.251 0.004 2 981 100 100 GLU C C 176.593 0.200 1 982 100 100 GLU CA C 56.722 0.033 1 983 100 100 GLU CB C 29.999 0.022 1 984 100 100 GLU CG C 36.010 0.010 1 985 100 100 GLU N N 120.187 0.038 1 986 101 101 THR H H 7.945 0.003 1 987 101 101 THR HA H 4.286 0.005 1 988 101 101 THR HB H 4.179 0.001 1 989 101 101 THR HG2 H 1.144 0.007 1 990 101 101 THR C C 174.525 0.200 1 991 101 101 THR CA C 61.956 0.022 1 992 101 101 THR CB C 69.697 0.135 1 993 101 101 THR CG2 C 21.779 0.076 1 994 101 101 THR N N 113.968 0.086 1 995 102 102 HIS H H 8.455 0.013 1 996 102 102 HIS HA H 4.741 0.018 1 997 102 102 HIS HB2 H 3.306 0.015 2 998 102 102 HIS HB3 H 3.188 0.015 2 999 102 102 HIS HD2 H 7.175 0.015 1 1000 102 102 HIS C C 174.783 0.200 1 1001 102 102 HIS CA C 55.701 0.039 1 1002 102 102 HIS CB C 29.093 0.041 1 1003 102 102 HIS CD2 C 120.188 0.200 1 1004 102 102 HIS N N 120.322 0.028 1 1005 103 103 THR H H 8.069 0.008 1 1006 103 103 THR HA H 4.352 0.010 1 1007 103 103 THR HB H 4.240 0.012 1 1008 103 103 THR HG2 H 1.175 0.012 1 1009 103 103 THR C C 175.104 0.200 1 1010 103 103 THR CA C 62.057 0.018 1 1011 103 103 THR CB C 69.966 0.353 1 1012 103 103 THR CG2 C 21.928 0.042 1 1013 103 103 THR N N 114.282 0.025 1 1014 104 104 GLY H H 8.393 0.006 1 1015 104 104 GLY HA2 H 3.993 0.006 2 1016 104 104 GLY C C 174.776 0.200 1 1017 104 104 GLY CA C 45.588 0.200 1 1018 104 104 GLY N N 111.159 0.020 1 1019 105 105 GLY H H 8.275 0.003 1 1020 105 105 GLY HA2 H 3.989 0.006 2 1021 105 105 GLY C C 174.957 0.200 1 1022 105 105 GLY CA C 45.612 0.200 1 1023 105 105 GLY N N 108.657 0.024 1 1024 106 106 GLY H H 8.357 0.005 1 1025 106 106 GLY HA2 H 3.977 0.001 2 1026 106 106 GLY C C 174.877 0.200 1 1027 106 106 GLY CA C 45.665 0.200 1 1028 106 106 GLY N N 108.870 0.300 1 1029 107 107 GLY H H 8.330 0.003 1 1030 107 107 GLY HA2 H 3.973 0.004 2 1031 107 107 GLY C C 174.877 0.200 1 1032 107 107 GLY CA C 45.696 0.200 1 1033 107 107 GLY N N 108.476 0.032 1 1034 108 108 GLY H H 8.328 0.004 1 1035 108 108 GLY HA2 H 3.971 0.003 2 1036 108 108 GLY C C 175.345 0.200 1 1037 108 108 GLY CA C 45.763 0.200 1 1038 108 108 GLY N N 108.486 0.033 1 1039 109 109 ILE H H 8.192 0.003 1 1040 109 109 ILE HA H 3.968 0.013 1 1041 109 109 ILE HB H 1.883 0.008 1 1042 109 109 ILE HG12 H 1.463 0.008 2 1043 109 109 ILE HG13 H 1.190 0.008 2 1044 109 109 ILE HG2 H 0.878 0.012 1 1045 109 109 ILE HD1 H 0.825 0.001 1 1046 109 109 ILE C C 176.127 0.200 1 1047 109 109 ILE CA C 62.735 0.018 1 1048 109 109 ILE CB C 38.125 0.047 1 1049 109 109 ILE CG1 C 28.428 0.025 1 1050 109 109 ILE CG2 C 17.968 0.038 1 1051 109 109 ILE CD1 C 13.323 0.023 1 1052 109 109 ILE N N 120.433 0.065 1 1053 110 110 ASP H H 8.427 0.005 1 1054 110 110 ASP HA H 4.306 0.009 1 1055 110 110 ASP HB2 H 2.657 0.014 2 1056 110 110 ASP HB3 H 2.612 0.015 2 1057 110 110 ASP C C 177.651 0.200 1 1058 110 110 ASP CA C 56.776 0.037 1 1059 110 110 ASP CB C 41.097 0.009 1 1060 110 110 ASP N N 121.148 0.052 1 1061 111 111 ARG H H 7.850 0.006 1 1062 111 111 ARG HA H 3.996 0.006 1 1063 111 111 ARG HB2 H 1.909 0.006 2 1064 111 111 ARG HB3 H 1.894 0.015 2 1065 111 111 ARG HG2 H 1.753 0.006 2 1066 111 111 ARG HG3 H 1.626 0.008 2 1067 111 111 ARG HD2 H 3.273 0.005 2 1068 111 111 ARG C C 177.786 0.200 1 1069 111 111 ARG CA C 58.942 0.035 1 1070 111 111 ARG CB C 30.196 0.197 1 1071 111 111 ARG CG C 27.238 0.136 1 1072 111 111 ARG CD C 43.561 0.091 1 1073 111 111 ARG N N 119.228 0.027 1 1074 112 112 ILE H H 7.764 0.010 1 1075 112 112 ILE HA H 3.813 0.012 1 1076 112 112 ILE HB H 1.943 0.011 1 1077 112 112 ILE HG12 H 1.612 0.014 2 1078 112 112 ILE HG13 H 1.162 0.017 2 1079 112 112 ILE HG2 H 0.762 0.001 1 1080 112 112 ILE HD1 H 0.825 0.003 1 1081 112 112 ILE C C 177.496 0.200 1 1082 112 112 ILE CA C 64.812 0.062 1 1083 112 112 ILE CB C 37.727 0.195 1 1084 112 112 ILE CG1 C 29.022 0.145 1 1085 112 112 ILE CG2 C 17.474 0.063 1 1086 112 112 ILE CD1 C 13.312 0.034 1 1087 112 112 ILE N N 118.000 0.090 1 1088 113 113 PHE H H 7.963 0.009 1 1089 113 113 PHE HA H 4.255 0.015 1 1090 113 113 PHE HB2 H 3.122 0.014 2 1091 113 113 PHE HD1 H 7.230 0.013 3 1092 113 113 PHE HE1 H 7.119 0.015 3 1093 113 113 PHE C C 177.218 0.200 1 1094 113 113 PHE CA C 61.433 0.085 1 1095 113 113 PHE CB C 38.807 0.065 1 1096 113 113 PHE CD1 C 131.026 0.200 3 1097 113 113 PHE CE1 C 130.786 0.200 3 1098 113 113 PHE N N 118.367 0.017 1 1099 114 114 LEU H H 7.939 0.008 1 1100 114 114 LEU HA H 3.997 0.014 1 1101 114 114 LEU HB2 H 1.628 0.008 2 1102 114 114 LEU HG H 1.436 0.006 1 1103 114 114 LEU HD1 H 0.810 0.015 1 1104 114 114 LEU HD2 H 0.701 0.005 1 1105 114 114 LEU C C 178.297 0.200 1 1106 114 114 LEU CA C 58.611 0.020 1 1107 114 114 LEU CB C 41.952 0.131 1 1108 114 114 LEU CG C 27.240 0.045 1 1109 114 114 LEU CD1 C 25.826 0.200 2 1110 114 114 LEU CD2 C 24.961 0.180 2 1111 114 114 LEU N N 118.921 0.098 1 1112 115 115 TRP H H 7.969 0.007 1 1113 115 115 TRP HA H 4.374 0.012 1 1114 115 115 TRP HB2 H 3.279 0.007 2 1115 115 115 TRP HB3 H 3.173 0.015 2 1116 115 115 TRP HD1 H 7.218 0.020 1 1117 115 115 TRP HE1 H 10.646 0.001 1 1118 115 115 TRP HE3 H 7.420 0.007 1 1119 115 115 TRP HZ2 H 7.423 0.014 1 1120 115 115 TRP HZ3 H 7.018 0.002 1 1121 115 115 TRP C C 178.572 0.200 1 1122 115 115 TRP CA C 60.922 0.073 1 1123 115 115 TRP CB C 28.507 0.021 1 1124 115 115 TRP CD1 C 125.525 0.110 1 1125 115 115 TRP CE3 C 120.314 0.200 1 1126 115 115 TRP CZ2 C 114.064 0.200 1 1127 115 115 TRP CZ3 C 121.803 0.200 1 1128 115 115 TRP N N 117.464 0.043 1 1129 115 115 TRP NE1 N 129.699 0.050 1 1130 116 116 MET H H 8.465 0.009 1 1131 116 116 MET HA H 4.065 0.014 1 1132 116 116 MET HB2 H 2.239 0.008 2 1133 116 116 MET HB3 H 2.082 0.022 2 1134 116 116 MET HG2 H 2.647 0.002 2 1135 116 116 MET HG3 H 2.430 0.010 2 1136 116 116 MET HE H 1.877 0.001 1 1137 116 116 MET C C 177.425 0.200 1 1138 116 116 MET CA C 59.289 0.080 1 1139 116 116 MET CB C 31.692 0.010 1 1140 116 116 MET CG C 32.760 0.102 1 1141 116 116 MET CE C 17.073 0.047 1 1142 116 116 MET N N 117.069 0.091 1 1143 117 117 PHE H H 8.418 0.010 1 1144 117 117 PHE HA H 4.099 0.010 1 1145 117 117 PHE HB2 H 3.251 0.014 2 1146 117 117 PHE HB3 H 3.041 0.015 2 1147 117 117 PHE HD1 H 7.029 0.004 3 1148 117 117 PHE C C 177.965 0.200 1 1149 117 117 PHE CA C 61.708 0.051 1 1150 117 117 PHE CB C 39.185 0.064 1 1151 117 117 PHE CD1 C 130.653 0.200 3 1152 117 117 PHE N N 118.755 0.060 1 1153 118 118 ILE H H 8.266 0.014 1 1154 118 118 ILE HA H 3.344 0.020 1 1155 118 118 ILE HB H 2.078 0.010 1 1156 118 118 ILE HG12 H 1.805 0.012 2 1157 118 118 ILE HG13 H 1.011 0.015 2 1158 118 118 ILE HG2 H 0.838 0.011 1 1159 118 118 ILE HD1 H 0.498 0.010 1 1160 118 118 ILE C C 177.244 0.200 1 1161 118 118 ILE CA C 65.825 0.085 1 1162 118 118 ILE CB C 37.548 0.108 1 1163 118 118 ILE CG1 C 29.541 0.078 1 1164 118 118 ILE CG2 C 17.434 0.112 1 1165 118 118 ILE CD1 C 13.025 0.081 1 1166 118 118 ILE N N 119.133 0.052 1 1167 119 119 ILE H H 8.308 0.011 1 1168 119 119 ILE HA H 3.572 0.015 1 1169 119 119 ILE HB H 2.089 0.003 1 1170 119 119 ILE HG12 H 1.636 0.004 2 1171 119 119 ILE HG13 H 1.205 0.012 2 1172 119 119 ILE HG2 H 0.847 0.007 1 1173 119 119 ILE HD1 H 0.849 0.005 1 1174 119 119 ILE C C 177.523 0.200 1 1175 119 119 ILE CA C 65.889 0.087 1 1176 119 119 ILE CB C 37.564 0.036 1 1177 119 119 ILE CG1 C 28.879 0.019 1 1178 119 119 ILE CG2 C 17.402 0.143 1 1179 119 119 ILE CD1 C 13.149 0.161 1 1180 119 119 ILE N N 118.846 0.062 1 1181 120 120 VAL H H 8.399 0.010 1 1182 120 120 VAL HA H 3.508 0.022 1 1183 120 120 VAL HB H 2.142 0.019 1 1184 120 120 VAL HG1 H 1.000 0.003 1 1185 120 120 VAL HG2 H 0.834 0.006 1 1186 120 120 VAL C C 177.651 0.200 1 1187 120 120 VAL CA C 67.601 0.089 1 1188 120 120 VAL CB C 31.406 0.200 1 1189 120 120 VAL CG1 C 23.351 0.029 2 1190 120 120 VAL CG2 C 21.497 0.293 2 1191 120 120 VAL N N 119.228 0.083 1 1192 121 121 CYS H H 8.008 0.011 1 1193 121 121 CYS HA H 3.903 0.019 1 1194 121 121 CYS HB2 H 2.853 0.007 2 1195 121 121 CYS HB3 H 2.306 0.007 2 1196 121 121 CYS C C 177.719 0.200 1 1197 121 121 CYS CA C 64.298 0.120 1 1198 121 121 CYS CB C 26.677 0.011 1 1199 121 121 CYS N N 117.151 0.081 1 1200 122 122 LEU H H 8.417 0.009 1 1201 122 122 LEU HA H 3.983 0.008 1 1202 122 122 LEU HB2 H 1.856 0.015 2 1203 122 122 LEU HB3 H 1.781 0.007 2 1204 122 122 LEU HG H 1.800 0.015 1 1205 122 122 LEU HD1 H 0.823 0.010 1 1206 122 122 LEU HD2 H 0.798 0.015 1 1207 122 122 LEU C C 178.282 0.200 1 1208 122 122 LEU CA C 58.545 0.085 1 1209 122 122 LEU CB C 41.966 0.031 1 1210 122 122 LEU CG C 27.003 0.200 1 1211 122 122 LEU CD1 C 24.940 0.144 2 1212 122 122 LEU CD2 C 24.006 0.200 2 1213 122 122 LEU N N 121.402 0.084 1 1214 123 123 LEU H H 8.590 0.008 1 1215 123 123 LEU HA H 3.920 0.013 1 1216 123 123 LEU HB2 H 1.856 0.007 2 1217 123 123 LEU HG H 1.860 0.002 1 1218 123 123 LEU HD1 H 0.751 0.016 1 1219 123 123 LEU HD2 H 0.770 0.005 1 1220 123 123 LEU C C 179.028 0.200 1 1221 123 123 LEU CA C 58.117 0.019 1 1222 123 123 LEU CB C 42.056 0.036 1 1223 123 123 LEU CG C 26.941 0.106 1 1224 123 123 LEU CD1 C 22.889 0.034 2 1225 123 123 LEU CD2 C 25.171 0.116 2 1226 123 123 LEU N N 118.543 0.072 1 1227 124 124 GLY H H 8.601 0.010 1 1228 124 124 GLY HA2 H 3.653 0.008 2 1229 124 124 GLY HA3 H 3.473 0.028 2 1230 124 124 GLY C C 173.932 0.200 1 1231 124 124 GLY CA C 47.227 0.061 1 1232 124 124 GLY N N 104.896 0.061 1 1233 125 125 THR H H 7.734 0.008 1 1234 125 125 THR HA H 3.686 0.009 1 1235 125 125 THR HB H 4.223 0.018 1 1236 125 125 THR HG2 H 1.209 0.011 1 1237 125 125 THR C C 176.407 0.200 1 1238 125 125 THR CA C 67.565 0.074 1 1239 125 125 THR CB C 68.143 0.023 1 1240 125 125 THR CG2 C 21.998 0.086 1 1241 125 125 THR N N 115.403 0.086 1 1242 126 126 VAL H H 8.015 0.013 1 1243 126 126 VAL HA H 3.539 0.008 1 1244 126 126 VAL HB H 2.163 0.005 1 1245 126 126 VAL HG1 H 1.011 0.006 1 1246 126 126 VAL HG2 H 0.886 0.005 1 1247 126 126 VAL C C 177.628 0.200 1 1248 126 126 VAL CA C 66.601 0.060 1 1249 126 126 VAL CB C 31.494 0.200 1 1250 126 126 VAL CG1 C 22.840 0.056 2 1251 126 126 VAL CG2 C 21.423 0.015 2 1252 126 126 VAL N N 119.056 0.053 1 1253 127 127 GLY H H 8.248 0.007 1 1254 127 127 GLY HA2 H 3.631 0.016 2 1255 127 127 GLY C C 173.933 0.200 1 1256 127 127 GLY CA C 47.281 0.200 1 1257 127 127 GLY N N 104.644 0.113 1 1258 128 128 LEU H H 7.568 0.007 1 1259 128 128 LEU HA H 4.012 0.009 1 1260 128 128 LEU HB2 H 1.639 0.014 2 1261 128 128 LEU HB3 H 1.018 0.010 2 1262 128 128 LEU HG H 1.686 0.017 1 1263 128 128 LEU HD1 H 0.708 0.008 1 1264 128 128 LEU HD2 H 0.775 0.015 1 1265 128 128 LEU C C 177.443 0.200 1 1266 128 128 LEU CA C 56.626 0.012 1 1267 128 128 LEU CB C 42.260 0.100 1 1268 128 128 LEU CG C 26.834 0.079 1 1269 128 128 LEU CD1 C 23.888 0.078 2 1270 128 128 LEU CD2 C 25.489 0.200 2 1271 128 128 LEU N N 117.354 0.033 1 1272 129 129 PHE H H 7.639 0.007 1 1273 129 129 PHE HA H 4.458 0.025 1 1274 129 129 PHE HB2 H 3.221 0.006 2 1275 129 129 PHE HB3 H 2.823 0.001 2 1276 129 129 PHE HD2 H 7.294 0.003 3 1277 129 129 PHE HE2 H 7.138 0.015 3 1278 129 129 PHE C C 176.216 0.200 1 1279 129 129 PHE CA C 58.385 0.075 1 1280 129 129 PHE CB C 39.719 0.037 1 1281 129 129 PHE CD2 C 131.802 0.013 3 1282 129 129 PHE CE2 C 130.672 0.200 3 1283 129 129 PHE N N 113.971 0.044 1 1284 130 130 LEU H H 8.099 0.005 1 1285 130 130 LEU HA H 4.433 0.015 1 1286 130 130 LEU CA C 54.156 0.063 1 1287 130 130 LEU N N 117.752 0.037 1 1288 131 131 PRO HA H 4.450 0.015 1 1289 131 131 PRO CA C 63.899 0.200 1 1290 132 132 PRO HA H 4.262 0.006 1 1291 132 132 PRO HB2 H 2.234 0.010 2 1292 132 132 PRO HB3 H 1.936 0.017 2 1293 132 132 PRO HG2 H 1.993 0.009 2 1294 132 132 PRO HG3 H 1.924 0.002 2 1295 132 132 PRO HD2 H 3.755 0.007 2 1296 132 132 PRO HD3 H 3.557 0.016 2 1297 132 132 PRO C C 177.616 0.200 1 1298 132 132 PRO CA C 64.980 0.090 1 1299 132 132 PRO CB C 31.625 0.068 1 1300 132 132 PRO CG C 27.622 0.187 1 1301 132 132 PRO CD C 50.449 0.153 1 1302 133 133 TRP H H 7.311 0.007 1 1303 133 133 TRP HA H 4.592 0.003 1 1304 133 133 TRP HB2 H 3.386 0.012 2 1305 133 133 TRP HB3 H 3.283 0.009 2 1306 133 133 TRP HD1 H 7.412 0.006 1 1307 133 133 TRP HE1 H 10.543 0.004 1 1308 133 133 TRP HZ2 H 7.390 0.004 1 1309 133 133 TRP C C 176.842 0.200 1 1310 133 133 TRP CA C 57.283 0.030 1 1311 133 133 TRP CB C 28.596 0.017 1 1312 133 133 TRP CD1 C 126.537 0.009 1 1313 133 133 TRP CZ2 C 113.982 0.066 1 1314 133 133 TRP N N 115.508 0.034 1 1315 133 133 TRP NE1 N 131.295 2.186 1 1316 134 134 LEU H H 7.453 0.027 1 1317 134 134 LEU HA H 4.177 0.003 1 1318 134 134 LEU HB3 H 1.409 0.008 2 1319 134 134 LEU HD1 H 0.769 0.014 1 1320 134 134 LEU C C 175.768 0.200 1 1321 134 134 LEU CA C 55.621 0.015 1 1322 134 134 LEU CB C 42.648 0.177 1 1323 134 134 LEU CD1 C 24.507 0.200 2 1324 134 134 LEU N N 119.570 0.126 1 1325 135 135 ALA H H 7.541 0.005 1 1326 135 135 ALA HA H 4.223 0.006 1 1327 135 135 ALA HB H 1.323 0.006 1 1328 135 135 ALA C C 177.170 0.200 1 1329 135 135 ALA CA C 52.456 0.012 1 1330 135 135 ALA CB C 19.736 0.046 1 1331 135 135 ALA N N 119.004 0.052 1 1332 136 136 GLY H H 7.846 0.005 1 1333 136 136 GLY HA2 H 3.899 0.018 2 1334 136 136 GLY C C 173.042 0.200 1 1335 136 136 GLY CA C 45.693 0.029 1 1336 136 136 GLY N N 105.879 0.019 1 1337 137 137 GLU H H 7.668 0.005 1 1338 137 137 GLU HA H 4.128 0.005 1 1339 137 137 GLU HB2 H 2.060 0.010 2 1340 137 137 GLU HB3 H 1.841 0.004 2 1341 137 137 GLU HG2 H 2.185 0.008 2 1342 137 137 GLU CA C 57.495 0.006 1 1343 137 137 GLU CB C 30.929 0.021 1 1344 137 137 GLU CG C 35.787 0.097 1 1345 137 137 GLU N N 123.918 0.029 1 stop_ save_