data_11592 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of chitosan-binding module 2 derived from chitosanase/glucanase from Paenibacillus sp. IK-5 ; _BMRB_accession_number 11592 _BMRB_flat_file_name bmr11592.str _Entry_type original _Submission_date 2015-05-13 _Accession_date 2015-05-15 _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 Shinya Shoko . . 2 Nishimura Shigenori . . 3 Fukamizo Tamo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 539 "13C chemical shifts" 469 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11591 'Solution structure of chitosan-binding module 1 derived from chitosanase/glucanase from Paenibacillus sp. IK-5' stop_ _Original_release_date 2016-04-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanism of chitosan recognition by CBM32 carbohydrate-binding modules from a Paenibacillus sp. IK-5 chitosanase/glucanase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26936968 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shinya Shoko . . 2 Nishimura Shigenori . . 3 Kitaoku Yoshihito . . 4 Ohnuma Takayuki . . 5 Numata Tomoyuki . . 6 Kimoto Hisashi . . 7 Kusaoke Hideo . . 8 Fukamizo Tamo . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'chitosan-binding module 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $DD2 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_DD2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DD2 _Molecular_mass 14081.312 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; NLALNKATATSSIETAGHEG DKAVDGNAATRWASAYGASP QWIYINLGSTQSISRVKLNW EDAYATAYSIQVSNDSGSTP TNWTTVYSTTTGDGAIDDIT FAATNAKFVRVYATTRATAY GYSLWEFEVYG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 LEU 3 3 ALA 4 4 LEU 5 5 ASN 6 6 LYS 7 7 ALA 8 8 THR 9 9 ALA 10 10 THR 11 11 SER 12 12 SER 13 13 ILE 14 14 GLU 15 15 THR 16 16 ALA 17 17 GLY 18 18 HIS 19 19 GLU 20 20 GLY 21 21 ASP 22 22 LYS 23 23 ALA 24 24 VAL 25 25 ASP 26 26 GLY 27 27 ASN 28 28 ALA 29 29 ALA 30 30 THR 31 31 ARG 32 32 TRP 33 33 ALA 34 34 SER 35 35 ALA 36 36 TYR 37 37 GLY 38 38 ALA 39 39 SER 40 40 PRO 41 41 GLN 42 42 TRP 43 43 ILE 44 44 TYR 45 45 ILE 46 46 ASN 47 47 LEU 48 48 GLY 49 49 SER 50 50 THR 51 51 GLN 52 52 SER 53 53 ILE 54 54 SER 55 55 ARG 56 56 VAL 57 57 LYS 58 58 LEU 59 59 ASN 60 60 TRP 61 61 GLU 62 62 ASP 63 63 ALA 64 64 TYR 65 65 ALA 66 66 THR 67 67 ALA 68 68 TYR 69 69 SER 70 70 ILE 71 71 GLN 72 72 VAL 73 73 SER 74 74 ASN 75 75 ASP 76 76 SER 77 77 GLY 78 78 SER 79 79 THR 80 80 PRO 81 81 THR 82 82 ASN 83 83 TRP 84 84 THR 85 85 THR 86 86 VAL 87 87 TYR 88 88 SER 89 89 THR 90 90 THR 91 91 THR 92 92 GLY 93 93 ASP 94 94 GLY 95 95 ALA 96 96 ILE 97 97 ASP 98 98 ASP 99 99 ILE 100 100 THR 101 101 PHE 102 102 ALA 103 103 ALA 104 104 THR 105 105 ASN 106 106 ALA 107 107 LYS 108 108 PHE 109 109 VAL 110 110 ARG 111 111 VAL 112 112 TYR 113 113 ALA 114 114 THR 115 115 THR 116 116 ARG 117 117 ALA 118 118 THR 119 119 ALA 120 120 TYR 121 121 GLY 122 122 TYR 123 123 SER 124 124 LEU 125 125 TRP 126 126 GLU 127 127 PHE 128 128 GLU 129 129 VAL 130 130 TYR 131 131 GLY 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 _Strain $DD2 'Paenibacillus sp.' 44249 Bacteria . Paenibacillus sp. IK-5 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 $DD2 'recombinant technology' . Escherichia coli . 'pET Blue-1' 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 $DD2 0.4 mM '[U-95% 13C; U-95% 15N]' TRIS 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DD2 0.4 mM '[U-95% 13C; U-95% 15N]' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 300 . 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 '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 ASN C C 175.981 0.048 1 2 1 1 ASN CA C 52.514 0.051 1 3 1 1 ASN CB C 36.893 0.047 1 4 1 1 ASN H H 8.506 0.009 1 5 1 1 ASN HA H 4.114 0.021 1 6 1 1 ASN HB2 H 2.908 0 2 7 1 1 ASN HB3 H 2.731 0 2 8 1 1 ASN N N 120.629 0 1 9 2 2 LEU C C 176.751 0.003 1 10 2 2 LEU CA C 55.83 0.083 1 11 2 2 LEU CB C 42.174 0.069 1 12 2 2 LEU H H 9.106 0.005 1 13 2 2 LEU HA H 3.855 0.022 1 14 2 2 LEU HB2 H 1.269 0.044 2 15 2 2 LEU N N 129.252 0.005 1 16 3 3 ALA C C 176.405 0 1 17 3 3 ALA CA C 52.868 0.266 1 18 3 3 ALA CB C 21.722 0.073 1 19 3 3 ALA H H 7.68 0.01 1 20 3 3 ALA HA H 3.666 0.023 1 21 3 3 ALA N N 117.308 0 1 22 3 3 ALA HB H 1.311 0.025 1 23 4 4 LEU C C 178.148 0 1 24 4 4 LEU CA C 56.3 0.133 1 25 4 4 LEU CB C 42.527 0.129 1 26 4 4 LEU CD1 C 25.452 0.104 1 27 4 4 LEU HA H 3.943 0.022 1 28 4 4 LEU HB2 H 1.607 0.027 2 29 4 4 LEU HB3 H 1.336 0 2 30 4 4 LEU HD1 H 0.774 0.018 1 31 5 5 ASN C C 174.256 0.003 1 32 5 5 ASN CA C 55.116 0.078 1 33 5 5 ASN CB C 37.339 0.084 1 34 5 5 ASN H H 9.849 0.007 1 35 5 5 ASN HA H 4.244 0.029 1 36 5 5 ASN HB2 H 3.055 0.013 2 37 5 5 ASN HB3 H 2.821 0.031 2 38 5 5 ASN HD21 H 7.068 0.004 2 39 5 5 ASN HD22 H 7.529 0.005 2 40 5 5 ASN N N 118.595 0.008 1 41 5 5 ASN ND2 N 112.521 0 1 42 6 6 LYS C C 175.786 0.02 1 43 6 6 LYS CA C 53.333 0.144 1 44 6 6 LYS CB C 31.449 0.126 1 45 6 6 LYS H H 7.654 0.01 1 46 6 6 LYS HA H 4.348 0.025 1 47 6 6 LYS HB2 H 2.066 0.032 2 48 6 6 LYS HB3 H 1.672 0.031 2 49 6 6 LYS N N 119.047 0.054 1 50 7 7 ALA C C 176.923 0.011 1 51 7 7 ALA CA C 53.456 0.126 1 52 7 7 ALA CB C 19.351 0.052 1 53 7 7 ALA H H 7.995 0.007 1 54 7 7 ALA HA H 4.243 0.027 1 55 7 7 ALA N N 121.758 0.091 1 56 7 7 ALA HB H 1.509 0.023 1 57 8 8 THR C C 174.745 0.003 1 58 8 8 THR CA C 59.127 0.059 1 59 8 8 THR CB C 74.78 0.1 1 60 8 8 THR CG2 C 22.401 0.134 1 61 8 8 THR H H 7.989 0.007 1 62 8 8 THR HA H 5.426 0.022 1 63 8 8 THR HB H 3.67 0.037 1 64 8 8 THR N N 110.064 0.06 1 65 8 8 THR HG2 H 1.003 0.017 1 66 9 9 ALA C C 175.372 0 1 67 9 9 ALA CA C 51.498 0.237 1 68 9 9 ALA CB C 21.565 0.048 1 69 9 9 ALA H H 8.186 0.008 1 70 9 9 ALA HA H 4.543 0.028 1 71 9 9 ALA N N 121.445 0.043 1 72 9 9 ALA HB H 0.83 0.028 1 73 10 10 THR C C 174.256 0.007 1 74 10 10 THR CA C 58.441 0.096 1 75 10 10 THR CB C 72.633 0.084 1 76 10 10 THR CG2 C 21.082 0.083 1 77 10 10 THR H H 8.373 0.009 1 78 10 10 THR HA H 4.569 0.031 1 79 10 10 THR HB H 4.035 0.022 1 80 10 10 THR N N 108.591 0.052 1 81 10 10 THR HG2 H 0.182 0.023 1 82 11 11 SER C C 175.141 0 1 83 11 11 SER CA C 59.963 0.101 1 84 11 11 SER CB C 59.721 0.099 1 85 11 11 SER H H 7.82 0.011 1 86 11 11 SER HA H 3.558 0.032 1 87 11 11 SER HB2 H 1.445 0.024 2 88 11 11 SER HB3 H 3.034 0.015 2 89 11 11 SER N N 115.767 0.065 1 90 12 12 SER C C 172.578 0.007 1 91 12 12 SER CA C 58.085 0.117 1 92 12 12 SER CB C 64.446 0.308 1 93 12 12 SER H H 7.402 0.007 1 94 12 12 SER HA H 4.503 0.024 1 95 12 12 SER HB2 H 4.196 0.034 2 96 12 12 SER HB3 H 3.803 0.019 2 97 12 12 SER N N 111.486 0.078 1 98 13 13 ILE C C 175.919 0.019 1 99 13 13 ILE CA C 59.192 0.105 1 100 13 13 ILE CB C 42.836 0.116 1 101 13 13 ILE CD1 C 19.436 0.236 1 102 13 13 ILE CG1 C 25.686 0.117 1 103 13 13 ILE CG2 C 14.386 0.077 1 104 13 13 ILE H H 8.348 0.008 1 105 13 13 ILE HA H 5.199 0.019 1 106 13 13 ILE HB H 1.646 0.022 1 107 13 13 ILE HG12 H 1.223 0.038 1 108 13 13 ILE N N 113.453 0.055 1 109 13 13 ILE HD1 H 0.968 0.018 1 110 13 13 ILE HG2 H 0.783 0.008 1 111 14 14 GLU C C 175.814 0.052 1 112 14 14 GLU CA C 59.185 0.083 1 113 14 14 GLU CB C 32.134 0.357 1 114 14 14 GLU CG C 34.917 0.188 1 115 14 14 GLU H H 8.442 0.011 1 116 14 14 GLU HA H 3.305 0.028 1 117 14 14 GLU HB2 H 1.867 0.025 2 118 14 14 GLU HB3 H 1.274 0.03 2 119 14 14 GLU HG2 H 1.679 0.013 2 120 14 14 GLU N N 124.457 0.055 1 121 15 15 THR C C 171.526 0.026 1 122 15 15 THR CA C 58.596 0.159 1 123 15 15 THR CB C 68.486 0.112 1 124 15 15 THR CG2 C 18.706 0.084 1 125 15 15 THR H H 6.771 0.008 1 126 15 15 THR HA H 4.284 0.04 1 127 15 15 THR HB H 4.2 0.012 1 128 15 15 THR N N 105.688 0.056 1 129 15 15 THR HG2 H 0.917 0.023 1 130 16 16 ALA C C 177.803 0.017 1 131 16 16 ALA CA C 53.202 0.179 1 132 16 16 ALA CB C 18.202 0.126 1 133 16 16 ALA H H 7.949 0.007 1 134 16 16 ALA HA H 4.208 0.024 1 135 16 16 ALA N N 126.25 0.059 1 136 16 16 ALA HB H 1.331 0.023 1 137 17 17 GLY C C 174.324 0.007 1 138 17 17 GLY CA C 45.624 0.227 1 139 17 17 GLY H H 9.716 0.007 1 140 17 17 GLY HA2 H 3.688 0.037 2 141 17 17 GLY HA3 H 4.205 0.02 2 142 17 17 GLY N N 113.438 0.047 1 143 18 18 HIS C C 174.488 0.006 1 144 18 18 HIS CA C 53.291 0.146 1 145 18 18 HIS CB C 28.945 0.102 1 146 18 18 HIS H H 7.382 0.013 1 147 18 18 HIS HA H 5.806 0.039 1 148 18 18 HIS HB2 H 3.603 0.024 2 149 18 18 HIS HB3 H 2.776 0.032 2 150 18 18 HIS N N 117.342 0.046 1 151 19 19 GLU C C 177.423 0 1 152 19 19 GLU CA C 58.166 0.156 1 153 19 19 GLU CB C 29.033 0.048 1 154 19 19 GLU H H 8.722 0.008 1 155 19 19 GLU HA H 4.441 0.013 1 156 19 19 GLU HB2 H 2.552 0.044 2 157 19 19 GLU HB3 H 2.219 0.043 2 158 19 19 GLU N N 116.275 0.046 1 159 20 20 GLY C C 175.167 0.019 1 160 20 20 GLY CA C 48.039 0.098 1 161 20 20 GLY H H 9.183 0.01 1 162 20 20 GLY HA2 H 3.353 0.011 2 163 20 20 GLY HA3 H 3.393 0.038 2 164 20 20 GLY N N 106.995 0.017 1 165 21 21 ASP C C 177.887 0.008 1 166 21 21 ASP CA C 55.619 0.15 1 167 21 21 ASP CB C 39.416 0.112 1 168 21 21 ASP H H 8.045 0.009 1 169 21 21 ASP HA H 4.301 0.013 1 170 21 21 ASP HB2 H 2.597 0.027 1 171 21 21 ASP N N 115.124 0.056 1 172 22 22 LYS C C 178.627 0 1 173 22 22 LYS CA C 56.041 0.211 1 174 22 22 LYS CB C 31.522 0.405 1 175 22 22 LYS H H 7.887 0.019 1 176 22 22 LYS HA H 4.263 0.009 1 177 22 22 LYS HB2 H 2.091 0.026 2 178 22 22 LYS HB3 H 1.717 0.025 2 179 22 22 LYS N N 117.459 0.079 1 180 23 23 ALA C C 175.03 0.019 1 181 23 23 ALA CA C 52.617 0.185 1 182 23 23 ALA CB C 19.593 0.185 1 183 23 23 ALA H H 8.529 0.015 1 184 23 23 ALA HA H 4.651 0.016 1 185 23 23 ALA N N 123.985 0.03 1 186 23 23 ALA HB H 1.513 0.037 1 187 24 24 VAL C C 174.661 0 1 188 24 24 VAL CA C 58.871 0.121 1 189 24 24 VAL CB C 31.02 0.086 1 190 24 24 VAL CG1 C 22.085 0.109 2 191 24 24 VAL CG2 C 18.77 0.187 2 192 24 24 VAL H H 6.987 0.009 1 193 24 24 VAL HA H 5.316 0.023 1 194 24 24 VAL HB H 2.891 0.016 1 195 24 24 VAL N N 108.314 0.035 1 196 24 24 VAL HG1 H 0.91 0.022 2 197 24 24 VAL HG2 H 0.689 0.021 2 198 25 25 ASP C C 177.897 0.007 1 199 25 25 ASP CA C 52.034 0.103 1 200 25 25 ASP CB C 40.068 0.093 1 201 25 25 ASP H H 7.873 0.015 1 202 25 25 ASP HA H 4.832 0.026 1 203 25 25 ASP HB2 H 2.797 0.012 2 204 25 25 ASP HB3 H 3.108 0.032 2 205 25 25 ASP N N 117.259 0.032 1 206 26 26 GLY C C 172.779 0.003 1 207 26 26 GLY CA C 45.898 0.075 1 208 26 26 GLY H H 9.254 0.009 1 209 26 26 GLY HA2 H 3.499 0.016 2 210 26 26 GLY HA3 H 3.81 0.026 2 211 26 26 GLY N N 113.636 0.039 1 212 27 27 ASN C C 176.893 0 1 213 27 27 ASN CA C 51.103 0.114 1 214 27 27 ASN CB C 39.397 0 1 215 27 27 ASN H H 7.87 0.011 1 216 27 27 ASN HA H 4.844 0.033 1 217 27 27 ASN N N 117.899 0.07 1 218 28 28 ALA C C 173.483 0 1 219 28 28 ALA CA C 53.721 0.069 1 220 28 28 ALA CB C 17.579 0.157 1 221 28 28 ALA HA H 4.042 0.015 1 222 28 28 ALA HB H 1.204 0.036 1 223 29 29 ALA C C 177.866 0.013 1 224 29 29 ALA CA C 51.583 0.093 1 225 29 29 ALA CB C 18.991 0.061 1 226 29 29 ALA H H 8.551 0.01 1 227 29 29 ALA HA H 4.294 0.028 1 228 29 29 ALA N N 116.082 0.081 1 229 29 29 ALA HB H 1.35 0.033 1 230 30 30 THR C C 176.193 0.019 1 231 30 30 THR CA C 58.285 0.091 1 232 30 30 THR CB C 70.865 0.106 1 233 30 30 THR CG2 C 21.531 0.051 1 234 30 30 THR H H 7.681 0.009 1 235 30 30 THR HA H 5.154 0.025 1 236 30 30 THR HB H 4.451 0.035 1 237 30 30 THR N N 109.662 0.064 1 238 30 30 THR HG2 H 1.149 0.02 1 239 31 31 ARG C C 175.268 0.013 1 240 31 31 ARG CA C 53.792 0.205 1 241 31 31 ARG CB C 31.863 0.158 1 242 31 31 ARG H H 10.175 0.019 1 243 31 31 ARG HA H 5.278 0.025 1 244 31 31 ARG HB2 H 0.881 0.007 2 245 31 31 ARG N N 124.487 0.061 1 246 32 32 TRP C C 176.444 0.026 1 247 32 32 TRP CA C 55.36 0.141 1 248 32 32 TRP CB C 30.298 0.105 1 249 32 32 TRP CD1 C 118.337 0 1 250 32 32 TRP CE3 C 127.494 0 1 251 32 32 TRP CZ2 C 114.106 0 1 252 32 32 TRP H H 7.731 0.004 1 253 32 32 TRP HA H 4.721 0.025 1 254 32 32 TRP HB2 H 3.225 0.034 2 255 32 32 TRP HB3 H 2.828 0.035 2 256 32 32 TRP HD1 H 7.092 0.027 1 257 32 32 TRP HE3 H 7.716 0.023 1 258 32 32 TRP HZ2 H 7.139 0.026 1 259 32 32 TRP N N 120.618 0.02 1 260 33 33 ALA C C 174.502 0.007 1 261 33 33 ALA CA C 51.063 0.091 1 262 33 33 ALA CB C 21.871 0.097 1 263 33 33 ALA H H 8.035 0.007 1 264 33 33 ALA HA H 4.17 0.015 1 265 33 33 ALA N N 136.843 0.046 1 266 33 33 ALA HB H 0.924 0.022 1 267 34 34 SER C C 173.075 0.019 1 268 34 34 SER CA C 57.564 0.093 1 269 34 34 SER CB C 65.971 0.149 1 270 34 34 SER H H 8.197 0.008 1 271 34 34 SER HA H 4.095 0.023 1 272 34 34 SER HB2 H 3.415 0.019 2 273 34 34 SER N N 118.699 0.049 1 274 35 35 ALA C C 178.49 0 1 275 35 35 ALA CA C 52.222 0.063 1 276 35 35 ALA CB C 18.482 0.056 1 277 35 35 ALA H H 8.484 0.014 1 278 35 35 ALA HA H 4.014 0.03 1 279 35 35 ALA N N 118.18 0.062 1 280 35 35 ALA HB H 1.293 0.027 1 281 36 36 TYR C C 177.127 0.032 1 282 36 36 TYR CA C 54.721 0.104 1 283 36 36 TYR CB C 36.973 0.165 1 284 36 36 TYR CD1 C 130.395 0 1 285 36 36 TYR H H 8.582 0.014 1 286 36 36 TYR HA H 4.243 0.023 1 287 36 36 TYR HB2 H 3.019 0.013 1 288 36 36 TYR HD1 H 6.841 0.021 3 289 36 36 TYR HD2 H 6.752 0 3 290 36 36 TYR N N 120.816 0.088 1 291 37 37 GLY C C 174.128 0 1 292 37 37 GLY CA C 44.601 0.118 1 293 37 37 GLY H H 7.304 0.009 1 294 37 37 GLY HA2 H 3.689 0.045 2 295 37 37 GLY HA3 H 4.661 0.025 2 296 37 37 GLY N N 105.609 0.053 1 297 38 38 ALA C C 177.938 0.007 1 298 38 38 ALA CA C 52.933 0.117 1 299 38 38 ALA CB C 19.204 0.049 1 300 38 38 ALA H H 8.382 0.015 1 301 38 38 ALA HA H 4.134 0.023 1 302 38 38 ALA N N 119.979 0.049 1 303 38 38 ALA HB H 1.404 0.03 1 304 39 39 SER CA C 57.184 0.489 1 305 39 39 SER CB C 62.088 0.375 1 306 39 39 SER H H 8.076 0.008 1 307 39 39 SER HA H 4.717 0.015 1 308 39 39 SER HB2 H 3.776 0.033 2 309 39 39 SER N N 118.012 0.025 1 310 40 40 PRO C C 176.179 0 1 311 40 40 PRO CA C 63.361 0.138 1 312 40 40 PRO CB C 32.517 0.071 1 313 40 40 PRO CD C 50.621 0.072 1 314 40 40 PRO CG C 28.066 0.122 1 315 40 40 PRO HA H 4.647 0.017 1 316 40 40 PRO HB2 H 1.875 0.063 2 317 40 40 PRO HB3 H 1.498 0.019 2 318 40 40 PRO HD2 H 3.837 0.021 2 319 40 40 PRO HD3 H 3.658 0.028 2 320 40 40 PRO HG2 H 2.082 0.017 2 321 40 40 PRO HG3 H 2.002 0.019 2 322 41 41 GLN C C 172.815 0 1 323 41 41 GLN CA C 52.291 0.225 1 324 41 41 GLN CB C 31.199 0.144 1 325 41 41 GLN H H 8.222 0.01 1 326 41 41 GLN HA H 4.621 0.023 1 327 41 41 GLN HB2 H 2.782 0.028 2 328 41 41 GLN N N 117.026 0.052 1 329 42 42 TRP C C 173.236 0.007 1 330 42 42 TRP CA C 54.349 0.084 1 331 42 42 TRP CB C 33.875 0.026 1 332 42 42 TRP CH2 C 123.921 0 1 333 42 42 TRP CZ2 C 114.667 0 1 334 42 42 TRP H H 9.151 0.008 1 335 42 42 TRP HA H 5.541 0.021 1 336 42 42 TRP HB2 H 3.431 0.026 2 337 42 42 TRP HB3 H 3.021 0.022 2 338 42 42 TRP HE1 H 10.44 0.004 1 339 42 42 TRP HH2 H 7.059 0.039 1 340 42 42 TRP HZ2 H 7.479 0.027 1 341 42 42 TRP N N 112.597 0.031 1 342 42 42 TRP NE1 N 130.802 0 1 343 43 43 ILE C C 173.836 0.007 1 344 43 43 ILE CA C 57.761 0.128 1 345 43 43 ILE CB C 39.704 0.128 1 346 43 43 ILE CD1 C 14.212 0.047 1 347 43 43 ILE CG1 C 27.903 0.077 1 348 43 43 ILE CG2 C 14.369 0.095 1 349 43 43 ILE H H 7.985 0.01 1 350 43 43 ILE HA H 4.9 0.028 1 351 43 43 ILE HB H 0.031 0.017 1 352 43 43 ILE N N 115.026 0.054 1 353 43 43 ILE HD1 H 0.243 0.045 1 354 43 43 ILE HG2 H 0.49 0.033 1 355 44 44 TYR C C 172.437 0.007 1 356 44 44 TYR CA C 54.702 0.075 1 357 44 44 TYR CB C 44.174 0.104 1 358 44 44 TYR CD1 C 133.755 0 1 359 44 44 TYR H H 9.441 0.011 1 360 44 44 TYR HA H 6.306 0.027 1 361 44 44 TYR HB2 H 3.466 0.03 2 362 44 44 TYR HB3 H 2.334 0.037 2 363 44 44 TYR HD2 H 6.853 0.009 1 364 44 44 TYR N N 123.45 0.048 1 365 45 45 ILE C C 175.545 0.007 1 366 45 45 ILE CA C 59.122 0.106 1 367 45 45 ILE CB C 42.379 0.128 1 368 45 45 ILE CD1 C 13.403 0.141 1 369 45 45 ILE CG1 C 26.896 0.106 1 370 45 45 ILE CG2 C 18.79 0.062 1 371 45 45 ILE H H 9.038 0.008 1 372 45 45 ILE HA H 4.653 0.025 1 373 45 45 ILE HB H 1.227 0.031 1 374 45 45 ILE HG12 H 0.917 0.033 2 375 45 45 ILE HG13 H 0.51 0.006 2 376 45 45 ILE N N 118.037 0.042 1 377 45 45 ILE HD1 H -0.381 0.03 1 378 45 45 ILE HG2 H 0.574 0.054 1 379 46 46 ASN C C 175.288 0.017 1 380 46 46 ASN CA C 51.004 0.16 1 381 46 46 ASN CB C 38.881 0.128 1 382 46 46 ASN H H 8.783 0.009 1 383 46 46 ASN HA H 4.893 0.017 1 384 46 46 ASN HB2 H 3.187 0.032 2 385 46 46 ASN HB3 H 2.756 0.03 2 386 46 46 ASN HD21 H 6.695 0.005 2 387 46 46 ASN HD22 H 7.624 0.003 2 388 46 46 ASN N N 123.689 0.027 1 389 46 46 ASN ND2 N 107.357 0.011 1 390 47 47 LEU C C 178.335 0.006 1 391 47 47 LEU CA C 56.471 0.113 1 392 47 47 LEU CB C 41.276 0.163 1 393 47 47 LEU CD1 C 22.107 0.053 1 394 47 47 LEU CD2 C 25.721 0.147 1 395 47 47 LEU H H 9.293 0.009 1 396 47 47 LEU HA H 3.801 0.027 1 397 47 47 LEU HB2 H 2.05 0.016 2 398 47 47 LEU HB3 H 1.468 0.02 2 399 47 47 LEU N N 122.996 0.06 1 400 47 47 LEU HD1 H 0.445 0.005 2 401 47 47 LEU HD2 H 0.631 0.015 2 402 48 48 GLY C C 172.838 0.007 1 403 48 48 GLY CA C 45.754 0.127 1 404 48 48 GLY H H 8.625 0.009 1 405 48 48 GLY HA2 H 3.239 0.023 2 406 48 48 GLY HA3 H 4.27 0.031 2 407 48 48 GLY N N 108.717 0.039 1 408 49 49 SER C C 172.259 0.026 1 409 49 49 SER CA C 56.354 0.143 1 410 49 49 SER CB C 63.835 0.117 1 411 49 49 SER H H 7.459 0.008 1 412 49 49 SER HA H 4.269 0.027 1 413 49 49 SER HB2 H 3.889 0.022 2 414 49 49 SER N N 112.267 0.033 1 415 50 50 THR C C 174.014 0.007 1 416 50 50 THR CA C 65.081 0.066 1 417 50 50 THR CB C 68.755 0.116 1 418 50 50 THR CG2 C 21.768 0.133 1 419 50 50 THR H H 8.43 0.009 1 420 50 50 THR HA H 3.818 0.028 1 421 50 50 THR HB H 3.72 0.014 1 422 50 50 THR N N 116.917 0.055 1 423 50 50 THR HG2 H 1.003 0.032 1 424 51 51 GLN C C 173.636 0 1 425 51 51 GLN CA C 53.289 0.15 1 426 51 51 GLN CB C 32.447 0.096 1 427 51 51 GLN H H 8.799 0.008 1 428 51 51 GLN HA H 4.528 0.038 1 429 51 51 GLN HB2 H 2.017 0.017 2 430 51 51 GLN HB3 H 2.374 0.019 2 431 51 51 GLN N N 127.348 0.068 1 432 52 52 SER C C 174.839 0 1 433 52 52 SER CA C 57.448 0.193 1 434 52 52 SER CB C 62.528 0.071 1 435 52 52 SER H H 8.29 0.01 1 436 52 52 SER HA H 4.728 0.029 1 437 52 52 SER HB2 H 3.743 0.02 2 438 52 52 SER N N 115.666 0.074 1 439 53 53 ILE C C 174.584 0.013 1 440 53 53 ILE CA C 59.797 0.097 1 441 53 53 ILE CB C 42.18 0.148 1 442 53 53 ILE CG1 C 25.467 0 1 443 53 53 ILE CG2 C 18.081 0.11 1 444 53 53 ILE H H 9.034 0.011 1 445 53 53 ILE HA H 5.036 0.03 1 446 53 53 ILE HB H 1.889 0.022 1 447 53 53 ILE N N 121.893 0.048 1 448 53 53 ILE HG2 H 0.714 0.039 1 449 54 54 SER C C 170.929 0.009 1 450 54 54 SER CA C 57.85 0.256 1 451 54 54 SER CB C 65.732 0.09 1 452 54 54 SER H H 8.541 0.012 1 453 54 54 SER HA H 4.073 0.019 1 454 54 54 SER HB2 H 3.456 0.03 2 455 54 54 SER HB3 H 3.993 0.005 2 456 54 54 SER N N 111.947 0.005 1 457 55 55 ARG C C 174.326 0.005 1 458 55 55 ARG CA C 54.378 0.03 1 459 55 55 ARG CB C 34.484 0.056 1 460 55 55 ARG CG C 26.906 0 1 461 55 55 ARG H H 7.576 0.014 1 462 55 55 ARG HA H 5.217 0.016 1 463 55 55 ARG HB2 H 1.741 0.026 2 464 55 55 ARG HB3 H 1.481 0 2 465 55 55 ARG HE H 8.516 0.004 1 466 55 55 ARG N N 121.916 0 1 467 55 55 ARG NE N 134.819 0 1 468 56 56 VAL C C 173.066 0.013 1 469 56 56 VAL CA C 59.56 0.148 1 470 56 56 VAL CB C 36.932 0.029 1 471 56 56 VAL CG1 C 22.219 0.06 1 472 56 56 VAL H H 9.235 0.036 1 473 56 56 VAL HA H 5.149 0.021 1 474 56 56 VAL HB H 1.984 0.034 1 475 56 56 VAL N N 125.448 0.018 1 476 56 56 VAL HG1 H 1.242 0.019 1 477 57 57 LYS C C 174.324 0.007 1 478 57 57 LYS CA C 54.546 0.078 1 479 57 57 LYS CB C 35.958 0.156 1 480 57 57 LYS H H 8.801 0.009 1 481 57 57 LYS HA H 5.404 0.023 1 482 57 57 LYS HB2 H 1.9 0.004 2 483 57 57 LYS HB3 H 1.62 0.019 2 484 57 57 LYS N N 126.019 0.048 1 485 58 58 LEU C C 174.265 0 1 486 58 58 LEU CA C 52.472 0.184 1 487 58 58 LEU CB C 42.425 0.098 1 488 58 58 LEU CD1 C 25.834 0.091 2 489 58 58 LEU CD2 C 23.38 0.077 2 490 58 58 LEU H H 9.236 0.011 1 491 58 58 LEU HA H 4.638 0.027 1 492 58 58 LEU HB2 H 1.547 0.03 2 493 58 58 LEU HB3 H 0.301 0.031 2 494 58 58 LEU N N 126.375 0.07 1 495 58 58 LEU HD1 H 0.548 0.038 2 496 58 58 LEU HD2 H 0.071 0.046 2 497 59 59 ASN C C 174.793 0.013 1 498 59 59 ASN CA C 51.132 0.075 1 499 59 59 ASN CB C 38.671 0.468 1 500 59 59 ASN H H 8.183 0.018 1 501 59 59 ASN HA H 5.062 0.02 1 502 59 59 ASN HB2 H 3.034 0.03 2 503 59 59 ASN HB3 H 2.575 0.032 2 504 59 59 ASN HD21 H 6.607 0.01 2 505 59 59 ASN HD22 H 7.221 0.002 2 506 59 59 ASN N N 121.133 0.063 1 507 59 59 ASN ND2 N 106.119 0.006 1 508 60 60 TRP C C 176.603 0 1 509 60 60 TRP CA C 58.286 0.155 1 510 60 60 TRP CB C 31.121 0.047 1 511 60 60 TRP CE3 C 122.63 0 1 512 60 60 TRP CZ3 C 122.989 0 1 513 60 60 TRP H H 9.041 0.012 1 514 60 60 TRP HA H 4.75 0.012 1 515 60 60 TRP HB2 H 3.901 0.032 2 516 60 60 TRP HB3 H 3.477 0.024 2 517 60 60 TRP HE1 H 10.255 0.008 1 518 60 60 TRP HE3 H 8.245 0.007 1 519 60 60 TRP HZ3 H 6.434 0.027 1 520 60 60 TRP N N 124.346 0.05 1 521 60 60 TRP NE1 N 129.01 0 1 522 61 61 GLU C C 176.193 0 1 523 61 61 GLU CA C 56.105 0.134 1 524 61 61 GLU CB C 27.763 0.037 1 525 61 61 GLU H H 7.774 0.013 1 526 61 61 GLU HA H 4.703 0.028 1 527 61 61 GLU HB2 H 1.839 0.029 2 528 61 61 GLU HB3 H 0.35 0.029 2 529 61 61 GLU N N 122.251 0.035 1 530 62 62 ASP C C 176.471 0.034 1 531 62 62 ASP CA C 57.826 0.173 1 532 62 62 ASP CB C 39.803 0.129 1 533 62 62 ASP H H 7.16 0.008 1 534 62 62 ASP HA H 4.3 0.026 1 535 62 62 ASP HB2 H 2.535 0.023 1 536 62 62 ASP N N 118.453 0 1 537 63 63 ALA C C 174.47 0.019 1 538 63 63 ALA CA C 50.5 0.12 1 539 63 63 ALA CB C 16.062 0.126 1 540 63 63 ALA H H 8.42 0.007 1 541 63 63 ALA HA H 4.449 0.025 1 542 63 63 ALA N N 121.653 0.041 1 543 63 63 ALA HB H 0.995 0.024 1 544 64 64 TYR C C 174.689 0 1 545 64 64 TYR CA C 54.852 0 1 546 64 64 TYR CB C 39.244 0 1 547 64 64 TYR CD1 C 133.483 0 1 548 64 64 TYR H H 7.298 0.007 1 549 64 64 TYR HD2 H 6.061 0.023 1 550 64 64 TYR N N 117.859 0.079 1 551 65 65 ALA C C 175.887 0 1 552 65 65 ALA CA C 49.892 0.134 1 553 65 65 ALA CB C 21.687 0.091 1 554 65 65 ALA HA H 4.985 0.032 1 555 65 65 ALA HB H 1.383 0.034 1 556 66 66 THR C C 174.693 0.006 1 557 66 66 THR CA C 62.223 0.305 1 558 66 66 THR CB C 68.19 0.15 1 559 66 66 THR CG2 C 21.513 0.207 1 560 66 66 THR H H 8.045 0.019 1 561 66 66 THR HA H 4.347 0.029 1 562 66 66 THR HB H 4.062 0.018 1 563 66 66 THR N N 114.102 0.025 1 564 66 66 THR HG2 H 1.044 0.036 1 565 67 67 ALA C C 175.735 0.025 1 566 67 67 ALA CA C 50.738 0.063 1 567 67 67 ALA CB C 21.596 0.039 1 568 67 67 ALA H H 7.354 0.009 1 569 67 67 ALA HA H 5.484 0.018 1 570 67 67 ALA N N 121.103 0.057 1 571 67 67 ALA HB H 1.414 0.018 1 572 68 68 TYR C C 172.387 0.013 1 573 68 68 TYR CA C 56.574 0.059 1 574 68 68 TYR CB C 39.492 0.073 1 575 68 68 TYR CD2 C 129.61 0 1 576 68 68 TYR CE1 C 113.979 0 1 577 68 68 TYR H H 7.869 0.009 1 578 68 68 TYR HA H 5.514 0.021 1 579 68 68 TYR HB2 H 3.196 0.035 2 580 68 68 TYR HB3 H 2.928 0.031 2 581 68 68 TYR HD1 H 6.896 0.028 3 582 68 68 TYR HD2 H 7.167 0.031 3 583 68 68 TYR N N 116.927 0.054 1 584 68 68 TYR HE1 H 5.966 0.022 1 585 68 68 TYR HE2 H 5.966 0.022 1 586 69 69 SER C C 173.239 0.019 1 587 69 69 SER CA C 56.579 0.09 1 588 69 69 SER CB C 66.725 0.06 1 589 69 69 SER H H 9.403 0.006 1 590 69 69 SER HA H 5.443 0.024 1 591 69 69 SER HB2 H 3.905 0.009 2 592 69 69 SER HB3 H 3.772 0.005 2 593 69 69 SER N N 112.355 0.056 1 594 70 70 ILE C C 175.732 0.006 1 595 70 70 ILE CA C 58.81 0.16 1 596 70 70 ILE CB C 37.757 0.109 1 597 70 70 ILE CD1 C 12.324 0.097 1 598 70 70 ILE CG1 C 27.494 0.146 1 599 70 70 ILE CG2 C 16.887 0.11 1 600 70 70 ILE H H 9.35 0.01 1 601 70 70 ILE HA H 5.308 0.026 1 602 70 70 ILE HB H 1.897 0.018 1 603 70 70 ILE HG12 H 1.704 0.01 1 604 70 70 ILE HG13 H 1.581 0.003 1 605 70 70 ILE N N 121.774 0.048 1 606 70 70 ILE HD1 H 0.978 0.043 1 607 70 70 ILE HG2 H 0.752 0.025 1 608 71 71 GLN C C 174.538 0 1 609 71 71 GLN CA C 52.599 0.071 1 610 71 71 GLN CB C 34.498 0.055 1 611 71 71 GLN H H 9.492 0.01 1 612 71 71 GLN HA H 5.661 0.027 1 613 71 71 GLN HB2 H 1.937 0.04 2 614 71 71 GLN HB3 H 1.653 0.032 2 615 71 71 GLN N N 125.576 0.063 1 616 72 72 VAL C C 175.131 0.013 1 617 72 72 VAL CA C 58.412 0.077 1 618 72 72 VAL CB C 35.972 0.203 1 619 72 72 VAL CG1 C 18.066 0.082 2 620 72 72 VAL CG2 C 21.969 0.312 2 621 72 72 VAL H H 9.46 0.008 1 622 72 72 VAL HA H 5.863 0.026 1 623 72 72 VAL HB H 2.345 0.025 1 624 72 72 VAL N N 112.335 0.045 1 625 72 72 VAL HG2 H 0.875 0.026 1 626 73 73 SER C C 174.921 0 1 627 73 73 SER CA C 56.488 0.091 1 628 73 73 SER CB C 64.909 0.036 1 629 73 73 SER H H 8.491 0.007 1 630 73 73 SER HA H 4.649 0.064 1 631 73 73 SER HB2 H 2.598 0.012 2 632 73 73 SER HB3 H 2.435 0.011 2 633 73 73 SER N N 113.704 0.051 1 634 74 74 ASN C C 173.63 0 1 635 74 74 ASN CA C 52.572 0.125 1 636 74 74 ASN CB C 39.61 0.143 1 637 74 74 ASN H H 9.429 0.02 1 638 74 74 ASN HA H 5.082 0.035 1 639 74 74 ASN HB2 H 2.82 0.024 2 640 74 74 ASN HD21 H 6.524 0.004 2 641 74 74 ASN HD22 H 6.84 0.007 2 642 74 74 ASN N N 129.714 0.042 1 643 74 74 ASN ND2 N 111.492 0.018 1 644 75 75 ASP C C 175.368 0.026 1 645 75 75 ASP CA C 55.68 0.114 1 646 75 75 ASP CB C 41.347 0.162 1 647 75 75 ASP H H 7.745 0.007 1 648 75 75 ASP HA H 4.279 0.024 1 649 75 75 ASP HB2 H 2.73 0.017 2 650 75 75 ASP HB3 H 1.922 0.026 2 651 75 75 ASP N N 121.176 0.045 1 652 76 76 SER C C 175.254 0.065 1 653 76 76 SER CA C 58.557 0.162 1 654 76 76 SER CB C 63.837 0.11 1 655 76 76 SER H H 8.28 0.008 1 656 76 76 SER HA H 4.231 0.018 1 657 76 76 SER HB2 H 3.82 0.029 2 658 76 76 SER N N 113.755 0.063 1 659 77 77 GLY C C 173.786 0 1 660 77 77 GLY CA C 44.534 0.061 1 661 77 77 GLY H H 8.167 0.009 1 662 77 77 GLY HA3 H 4.008 0.008 1 663 77 77 GLY N N 109.596 0.059 1 664 78 78 SER C C 174.265 0 1 665 78 78 SER CA C 59.69 0.174 1 666 78 78 SER CB C 63.908 0.051 1 667 78 78 SER H H 8.447 0.009 1 668 78 78 SER HA H 4.476 0.035 1 669 78 78 SER HB2 H 3.92 0.034 2 670 78 78 SER N N 112.704 0.033 1 671 79 79 THR C C 171.174 0 1 672 79 79 THR CA C 58.202 0.147 1 673 79 79 THR CB C 70.365 0.077 1 674 79 79 THR CG2 C 21.565 0.157 1 675 79 79 THR H H 7.759 0.01 1 676 79 79 THR HA H 4.502 0.036 1 677 79 79 THR N N 114.775 0.051 1 678 79 79 THR HG2 H 1.003 0.026 1 679 80 80 PRO C C 175.687 0 1 680 80 80 PRO CA C 61.525 0.075 1 681 80 80 PRO CB C 31.199 0.029 1 682 80 80 PRO CD C 49.833 0.062 1 683 80 80 PRO CG C 26.637 0.184 1 684 80 80 PRO HA H 3.612 0.026 1 685 80 80 PRO HB2 H -0.009 0.021 2 686 80 80 PRO HB3 H -0.145 0.035 2 687 80 80 PRO HD2 H 3.214 0.023 2 688 80 80 PRO HD3 H 2.134 0.032 2 689 80 80 PRO HG2 H -0.088 0.51 1 690 81 81 THR C C 172.779 0.007 1 691 81 81 THR CA C 62.42 0.029 1 692 81 81 THR CB C 70.689 0.096 1 693 81 81 THR CG2 C 21.362 0.283 1 694 81 81 THR H H 8.547 0.008 1 695 81 81 THR HA H 3.937 0.013 1 696 81 81 THR HB H 3.747 0.028 1 697 81 81 THR N N 113.755 0.051 1 698 81 81 THR HG2 H 0.863 0.029 1 699 82 82 ASN C C 173.321 0.019 1 700 82 82 ASN CA C 53.087 0.141 1 701 82 82 ASN CB C 39.365 0.101 1 702 82 82 ASN H H 9.105 0.006 1 703 82 82 ASN HA H 4.608 0.025 1 704 82 82 ASN HB2 H 2.876 0.03 2 705 82 82 ASN HB3 H 2.367 0.042 2 706 82 82 ASN HD21 H 8.305 0.007 2 707 82 82 ASN HD22 H 6.815 0.01 2 708 82 82 ASN N N 123.502 0.059 1 709 82 82 ASN ND2 N 118.082 0.002 1 710 83 83 TRP C C 176.411 0 1 711 83 83 TRP CA C 55.205 0.144 1 712 83 83 TRP CB C 32.536 0.096 1 713 83 83 TRP H H 8.421 0.01 1 714 83 83 TRP HA H 4.906 0.021 1 715 83 83 TRP HB2 H 2.609 0.018 2 716 83 83 TRP HE1 H 9.281 0.013 1 717 83 83 TRP N N 123.505 0.058 1 718 83 83 TRP NE1 N 127.475 0 1 719 84 84 THR C C 174.589 0 1 720 84 84 THR CA C 61.635 0.081 1 721 84 84 THR CB C 70.936 0.239 1 722 84 84 THR CG2 C 21.024 0.143 1 723 84 84 THR H H 9.562 0.005 1 724 84 84 THR HA H 4.614 0.035 1 725 84 84 THR HB H 3.975 0.016 1 726 84 84 THR N N 120.065 0.053 1 727 84 84 THR HG2 H 1.084 0.019 1 728 85 85 THR C C 174.306 0 1 729 85 85 THR CA C 64.546 0.18 1 730 85 85 THR CB C 68.948 0.174 1 731 85 85 THR CG2 C 22.461 0.077 1 732 85 85 THR H H 9.438 0.005 1 733 85 85 THR HA H 4.385 0.032 1 734 85 85 THR HB H 4.067 0.014 1 735 85 85 THR N N 126.651 0.057 1 736 85 85 THR HG2 H 1.183 0.027 1 737 86 86 VAL C C 174.804 0.004 1 738 86 86 VAL CA C 60.519 0.105 1 739 86 86 VAL CB C 32.623 0.119 1 740 86 86 VAL CG1 C 17.096 0.083 2 741 86 86 VAL CG2 C 21.932 0.079 2 742 86 86 VAL H H 8.725 0.008 1 743 86 86 VAL HA H 4.486 0.026 1 744 86 86 VAL HB H 1.769 0.04 1 745 86 86 VAL N N 119.745 0.053 1 746 86 86 VAL HG1 H -0.19 0.026 2 747 86 86 VAL HG2 H 0.702 0.052 2 748 87 87 TYR C C 172.98 0.009 1 749 87 87 TYR CA C 58.101 0.055 1 750 87 87 TYR CB C 42.084 0.126 1 751 87 87 TYR H H 7.549 0.007 1 752 87 87 TYR HA H 4.627 0.013 1 753 87 87 TYR HB2 H 3.237 0.023 2 754 87 87 TYR HB3 H 2.288 0.025 2 755 87 87 TYR N N 121.195 0.077 1 756 88 88 SER C C 170.693 0.002 1 757 88 88 SER CA C 57.06 0.089 1 758 88 88 SER CB C 65.609 0.094 1 759 88 88 SER H H 7.563 0.011 1 760 88 88 SER HA H 4.755 0.039 1 761 88 88 SER HB2 H 3.566 0.027 2 762 88 88 SER N N 121.641 0.081 1 763 89 89 THR C C 173.321 0 1 764 89 89 THR CA C 59.606 0.189 1 765 89 89 THR CB C 70.088 0.127 1 766 89 89 THR CG2 C 19.455 0.641 1 767 89 89 THR H H 8.06 0.007 1 768 89 89 THR HA H 4.625 0.039 1 769 89 89 THR HB H 3.816 0.023 1 770 89 89 THR N N 114.258 0.022 1 771 89 89 THR HG2 H 0.519 0.042 1 772 90 90 THR C C 175.686 0.02 1 773 90 90 THR CA C 62.04 0.04 1 774 90 90 THR CB C 69.01 0.07 1 775 90 90 THR CG2 C 21.712 0 1 776 90 90 THR H H 8.536 0.014 1 777 90 90 THR HA H 4.693 0.046 1 778 90 90 THR HB H 4.474 0.017 1 779 90 90 THR N N 115.967 0.053 1 780 90 90 THR HG2 H 1.108 0.003 1 781 91 91 THR C C 174.967 0.007 1 782 91 91 THR CA C 59.67 0.212 1 783 91 91 THR CB C 68.167 0.309 1 784 91 91 THR CG2 C 20.908 0.092 1 785 91 91 THR H H 8.985 0.01 1 786 91 91 THR HA H 4.65 0.021 1 787 91 91 THR HB H 4.555 0.017 1 788 91 91 THR N N 116.628 0.037 1 789 91 91 THR HG2 H 1.041 0.028 1 790 92 92 GLY C C 174.128 0 1 791 92 92 GLY CA C 46.614 0.072 1 792 92 92 GLY H H 9.646 0.007 1 793 92 92 GLY HA2 H 3.915 0.028 1 794 92 92 GLY HA3 H 4.225 0.027 1 795 92 92 GLY N N 113.94 0.063 1 796 93 93 ASP C C 177.651 0.025 1 797 93 93 ASP CA C 51.994 0.136 1 798 93 93 ASP CB C 41.177 0.065 1 799 93 93 ASP H H 8.148 0.009 1 800 93 93 ASP HA H 4.633 0.011 1 801 93 93 ASP HB2 H 3.099 0.001 2 802 93 93 ASP HB3 H 2.511 0.001 2 803 93 93 ASP N N 122.333 0.005 1 804 94 94 GLY C C 172.966 0 1 805 94 94 GLY CA C 43.772 0.284 1 806 94 94 GLY H H 9.095 0.007 1 807 94 94 GLY HA2 H 2.205 0.035 2 808 94 94 GLY HA3 H 2.624 0.031 2 809 94 94 GLY N N 113.069 0 1 810 95 95 ALA C C 175.509 0.019 1 811 95 95 ALA CA C 53.433 0.299 1 812 95 95 ALA CB C 17.431 0.058 1 813 95 95 ALA H H 9.465 0.005 1 814 95 95 ALA HA H 4.059 0.027 1 815 95 95 ALA N N 127.24 0 1 816 95 95 ALA HB H 1.476 0.023 1 817 96 96 ILE C C 179.671 0.013 1 818 96 96 ILE CA C 59.657 0.275 1 819 96 96 ILE CB C 36.684 0.131 1 820 96 96 ILE CD1 C 10.786 0.237 1 821 96 96 ILE CG1 C 27.811 0.506 1 822 96 96 ILE CG2 C 18.209 0.265 1 823 96 96 ILE H H 7.749 0.007 1 824 96 96 ILE HA H 5.156 0.022 1 825 96 96 ILE HB H 2.035 0.031 1 826 96 96 ILE HG12 H 1.493 0.02 1 827 96 96 ILE HG13 H 1.372 0.003 1 828 96 96 ILE N N 120.865 0.005 1 829 96 96 ILE HD1 H 0.744 0.037 1 830 96 96 ILE HG2 H 0.806 0.025 1 831 97 97 ASP C C 172.164 0.013 1 832 97 97 ASP CA C 53.438 0.044 1 833 97 97 ASP CB C 42.177 0.107 1 834 97 97 ASP H H 9.716 0.012 1 835 97 97 ASP HA H 5.059 0.029 1 836 97 97 ASP HB2 H 2.949 0.028 2 837 97 97 ASP N N 133.154 0.014 1 838 98 98 ASP C C 174.816 0.013 1 839 98 98 ASP CA C 53.389 0.116 1 840 98 98 ASP CB C 41.502 0.222 1 841 98 98 ASP H H 8.881 0.01 1 842 98 98 ASP HA H 5.049 0.033 1 843 98 98 ASP HB2 H 2.948 0.018 2 844 98 98 ASP HB3 H 2.132 0.01 2 845 98 98 ASP N N 126.899 0.012 1 846 99 99 ILE C C 174.356 0.006 1 847 99 99 ILE CA C 60.174 0.128 1 848 99 99 ILE CB C 40.489 0.143 1 849 99 99 ILE CD1 C 13.949 0.032 1 850 99 99 ILE CG1 C 26.299 0.286 1 851 99 99 ILE CG2 C 17.829 0.077 1 852 99 99 ILE H H 9.211 0.007 1 853 99 99 ILE HA H 4.09 0.025 1 854 99 99 ILE HB H 1.873 0.022 1 855 99 99 ILE HG12 H 0.731 0.022 1 856 99 99 ILE HG13 H 1.066 0.003 1 857 99 99 ILE N N 128.71 0.008 1 858 99 99 ILE HD1 H 0.735 0.029 1 859 99 99 ILE HG2 H 0.283 0.031 1 860 100 100 THR C C 173.272 0.003 1 861 100 100 THR CA C 60.285 0.262 1 862 100 100 THR CB C 71.119 0.116 1 863 100 100 THR CG2 C 22.06 0.113 1 864 100 100 THR H H 8.033 0.006 1 865 100 100 THR HA H 4.974 0.012 1 866 100 100 THR HB H 4.003 0.023 1 867 100 100 THR N N 118.635 0.034 1 868 100 100 THR HG2 H 1.111 0.037 1 869 101 101 PHE C C 173.959 0.007 1 870 101 101 PHE CA C 54.783 0.192 1 871 101 101 PHE CB C 40.1 0.135 1 872 101 101 PHE CD2 C 133.11 0 1 873 101 101 PHE CE2 C 129.517 0 1 874 101 101 PHE H H 8.008 0.008 1 875 101 101 PHE HA H 4.89 0.023 1 876 101 101 PHE HB2 H 3.323 0.008 2 877 101 101 PHE HB3 H 3.117 0.009 2 878 101 101 PHE HD2 H 7.064 0.023 1 879 101 101 PHE HE2 H 6.911 0.013 1 880 101 101 PHE N N 120.822 0.063 1 881 102 102 ALA C C 177.264 0.013 1 882 102 102 ALA CA C 52.774 0.062 1 883 102 102 ALA CB C 18.231 0.053 1 884 102 102 ALA H H 8.458 0.009 1 885 102 102 ALA HA H 4.109 0.009 1 886 102 102 ALA N N 122.101 0.064 1 887 102 102 ALA HB H 1.423 0.026 1 888 103 103 ALA C C 178.39 0.007 1 889 103 103 ALA CA C 52.851 0.218 1 890 103 103 ALA CB C 18.224 0.128 1 891 103 103 ALA H H 8.083 0.008 1 892 103 103 ALA HA H 4.461 0.031 1 893 103 103 ALA N N 123.307 0.061 1 894 103 103 ALA HB H 1.185 0.025 1 895 104 104 THR C C 171.789 0.001 1 896 104 104 THR CA C 60.412 0.122 1 897 104 104 THR CB C 71.492 0.109 1 898 104 104 THR CG2 C 20.028 0.1 1 899 104 104 THR H H 9.075 0.007 1 900 104 104 THR HA H 4.584 0.028 1 901 104 104 THR HB H 3.998 0.02 1 902 104 104 THR N N 118.842 0.066 1 903 104 104 THR HG2 H 1.188 0.02 1 904 105 105 ASN C C 175.208 0.019 1 905 105 105 ASN CA C 52.634 0.086 1 906 105 105 ASN CB C 38.435 0.127 1 907 105 105 ASN H H 8.284 0.006 1 908 105 105 ASN HA H 5.231 0.024 1 909 105 105 ASN HB2 H 2.643 0.014 2 910 105 105 ASN HB3 H 2.215 0.031 2 911 105 105 ASN HD21 H 7.421 0.001 1 912 105 105 ASN N N 124.547 0.038 1 913 105 105 ASN ND2 N 112.257 0 1 914 106 106 ALA C C 174.402 0.019 1 915 106 106 ALA CA C 52.688 0.092 1 916 106 106 ALA CB C 23.532 0.117 1 917 106 106 ALA H H 9.402 0.007 1 918 106 106 ALA HA H 4.377 0.033 1 919 106 106 ALA N N 125.495 0.067 1 920 106 106 ALA HB H 1.298 0.017 1 921 107 107 LYS C C 173.267 0.019 1 922 107 107 LYS CA C 56.231 0.172 1 923 107 107 LYS CB C 35.56 0.169 1 924 107 107 LYS H H 8.091 0.016 1 925 107 107 LYS HA H 4.585 0.04 1 926 107 107 LYS HB2 H 1.448 0.032 1 927 107 107 LYS N N 120.276 0.04 1 928 108 108 PHE C C 176.042 0 1 929 108 108 PHE CA C 54.192 0.104 1 930 108 108 PHE CB C 43.458 0.157 1 931 108 108 PHE CD2 C 132.95 0 1 932 108 108 PHE H H 8.255 0.01 1 933 108 108 PHE HA H 6.022 0.023 1 934 108 108 PHE HB2 H 2.774 0.018 2 935 108 108 PHE HB3 H 2.525 0.019 2 936 108 108 PHE HD2 H 6.771 0.03 3 937 108 108 PHE N N 113.466 0.04 1 938 109 109 VAL C C 173.285 0.013 1 939 109 109 VAL CA C 60.121 0.127 1 940 109 109 VAL CB C 34.964 0.183 1 941 109 109 VAL CG1 C 21.31 0.026 1 942 109 109 VAL H H 8.502 0.008 1 943 109 109 VAL HA H 5.402 0.019 1 944 109 109 VAL HB H 1.902 0.037 1 945 109 109 VAL N N 119.497 0.049 1 946 110 110 ARG C C 174.955 0.005 1 947 110 110 ARG CA C 54.284 0.147 1 948 110 110 ARG CB C 37.581 0.115 1 949 110 110 ARG H H 9.948 0.007 1 950 110 110 ARG HA H 5.668 0.026 1 951 110 110 ARG HB2 H 1.036 0.029 2 952 110 110 ARG HB3 H 0.947 0.001 2 953 110 110 ARG N N 128.115 0.054 1 954 111 111 VAL C C 173.294 0 1 955 111 111 VAL CA C 61.692 0.125 1 956 111 111 VAL CB C 32.729 0.101 1 957 111 111 VAL CG1 C 21.923 0.14 2 958 111 111 VAL CG2 C 20.108 0.059 2 959 111 111 VAL H H 8.542 0.008 1 960 111 111 VAL HA H 4.706 0.047 1 961 111 111 VAL HB H 1.615 0.023 1 962 111 111 VAL N N 124.103 0.107 1 963 111 111 VAL HG1 H 0.156 0.022 2 964 111 111 VAL HG2 H 0.617 0.024 2 965 112 112 TYR C C 173.116 0 1 966 112 112 TYR CA C 56.694 0.176 1 967 112 112 TYR CB C 40.572 0.11 1 968 112 112 TYR CD1 C 132.942 0 1 969 112 112 TYR CE1 C 118.793 0 1 970 112 112 TYR H H 9.039 0.009 1 971 112 112 TYR HA H 4.835 0.241 1 972 112 112 TYR HB2 H 2.971 0.013 2 973 112 112 TYR HB3 H 2.103 0.007 2 974 112 112 TYR HD2 H 6.606 0.004 1 975 112 112 TYR N N 130.642 0.063 1 976 112 112 TYR HE1 H 6.752 0.028 1 977 112 112 TYR HE2 H 6.752 0.028 1 978 113 113 ALA C C 174.93 0.025 1 979 113 113 ALA CA C 51.414 0.195 1 980 113 113 ALA CB C 19.611 0.064 1 981 113 113 ALA H H 9.261 0.009 1 982 113 113 ALA HA H 4.707 0.007 1 983 113 113 ALA N N 132.682 0.047 1 984 113 113 ALA HB H 0.52 0.043 1 985 114 114 THR C C 176.616 0.019 1 986 114 114 THR CA C 61.717 0.269 1 987 114 114 THR CB C 70.65 0.134 1 988 114 114 THR CG2 C 22.161 0.062 1 989 114 114 THR H H 8.029 0.009 1 990 114 114 THR HA H 4.545 0.032 1 991 114 114 THR HB H 4.151 0.007 1 992 114 114 THR N N 106.92 0.042 1 993 114 114 THR HG2 H 0.906 0.081 1 994 115 115 THR C C 173.758 0.019 1 995 115 115 THR CA C 63.264 0.093 1 996 115 115 THR CB C 70.756 0.062 1 997 115 115 THR CG2 C 20.961 0 1 998 115 115 THR H H 7.731 0.014 1 999 115 115 THR HA H 4.675 0.018 1 1000 115 115 THR HB H 3.891 0.019 1 1001 115 115 THR N N 117.642 0.061 1 1002 116 116 ARG C C 176.826 0.013 1 1003 116 116 ARG CA C 55.396 0.11 1 1004 116 116 ARG CB C 33.982 0.111 1 1005 116 116 ARG H H 8.424 0.007 1 1006 116 116 ARG HA H 4.047 0.019 1 1007 116 116 ARG HB2 H 1.985 0.014 2 1008 116 116 ARG HB3 H 1.502 0.012 2 1009 116 116 ARG N N 128.481 0.067 1 1010 117 117 ALA C C 177.41 0 1 1011 117 117 ALA CA C 52.825 0.091 1 1012 117 117 ALA CB C 18.263 0.046 1 1013 117 117 ALA H H 7.55 0.008 1 1014 117 117 ALA HA H 3.895 0.03 1 1015 117 117 ALA N N 118.348 0.053 1 1016 117 117 ALA HB H 0.203 0.033 1 1017 118 118 THR C C 173.389 0.019 1 1018 118 118 THR CA C 59.888 0.138 1 1019 118 118 THR CB C 72.665 0.038 1 1020 118 118 THR H H 7.138 0.016 1 1021 118 118 THR HA H 4.501 0.015 1 1022 118 118 THR HB H 4.059 0.016 1 1023 118 118 THR N N 106.406 0.026 1 1024 119 119 ALA C C 176.348 0.013 1 1025 119 119 ALA CA C 50.975 0.188 1 1026 119 119 ALA CB C 17.683 0.102 1 1027 119 119 ALA H H 7.807 0.007 1 1028 119 119 ALA HA H 3.885 0.023 1 1029 119 119 ALA N N 119.047 0.063 1 1030 119 119 ALA HB H 0.771 0.027 1 1031 120 120 TYR C C 174.06 0 1 1032 120 120 TYR CA C 56.046 0.153 1 1033 120 120 TYR CB C 36.148 0.125 1 1034 120 120 TYR CD1 C 132.396 0 1 1035 120 120 TYR H H 6.977 0.012 1 1036 120 120 TYR HA H 3.715 0.028 1 1037 120 120 TYR HB2 H 2.145 0.021 2 1038 120 120 TYR HD2 H 6.358 0.024 3 1039 120 120 TYR N N 119.951 0.031 1 1040 121 121 GLY C C 168.67 0 1 1041 121 121 GLY CA C 44.692 0.172 1 1042 121 121 GLY H H 8.112 0.016 1 1043 121 121 GLY HA3 H 2.854 0.018 1 1044 121 121 GLY N N 117.299 0 1 1045 122 122 TYR C C 175.796 0.019 1 1046 122 122 TYR CA C 55.119 0.069 1 1047 122 122 TYR CB C 41.764 0.054 1 1048 122 122 TYR CE2 C 117.575 0 1 1049 122 122 TYR H H 7.709 0.012 1 1050 122 122 TYR HA H 4.781 0.028 1 1051 122 122 TYR HB2 H 2.777 0.039 2 1052 122 122 TYR HB3 H 2.194 0.018 2 1053 122 122 TYR HE2 H 6.609 0.038 1 1054 122 122 TYR N N 120.698 0.032 1 1055 123 123 SER C C 172.46 0.019 1 1056 123 123 SER CA C 56.477 0.476 1 1057 123 123 SER CB C 63.117 0.133 1 1058 123 123 SER H H 8.942 0.01 1 1059 123 123 SER HA H 4.703 0.034 1 1060 123 123 SER HB2 H 3.742 0.024 2 1061 123 123 SER HB3 H 3.237 0.026 2 1062 123 123 SER N N 113.014 0.045 1 1063 124 124 LEU C C 175.235 0.019 1 1064 124 124 LEU CA C 53.525 0.27 1 1065 124 124 LEU CB C 47.362 0.082 1 1066 124 124 LEU CD1 C 25.796 0.043 1 1067 124 124 LEU CD2 C 25.505 0.091 1 1068 124 124 LEU H H 7.646 0.009 1 1069 124 124 LEU HA H 4.706 0.019 1 1070 124 124 LEU HB2 H 1.538 0.031 2 1071 124 124 LEU HB3 H 1.152 0.03 2 1072 124 124 LEU N N 126.178 0.055 1 1073 124 124 LEU HD1 H 0.408 0.02 2 1074 124 124 LEU HD2 H -0.451 0.035 2 1075 125 125 TRP C C 178.663 0.007 1 1076 125 125 TRP CA C 57.617 0.281 1 1077 125 125 TRP CB C 30.799 0.103 1 1078 125 125 TRP CH2 C 123.656 0 1 1079 125 125 TRP CZ2 C 114.683 0.022 1 1080 125 125 TRP H H 8.996 0.01 1 1081 125 125 TRP HA H 4.886 0.026 1 1082 125 125 TRP HB2 H 3.323 0.038 2 1083 125 125 TRP HB3 H 2.998 0.013 2 1084 125 125 TRP HE1 H 10.039 0.005 1 1085 125 125 TRP HH2 H 7.174 0.015 1 1086 125 125 TRP HZ2 H 7.507 0.035 1 1087 125 125 TRP N N 123.551 0.068 1 1088 125 125 TRP NE1 N 129.924 0 1 1089 126 126 GLU C C 173.367 0.013 1 1090 126 126 GLU CA C 55.059 0.113 1 1091 126 126 GLU CB C 38.709 0.479 1 1092 126 126 GLU H H 7.584 0.011 1 1093 126 126 GLU HA H 5.099 0.018 1 1094 126 126 GLU HB2 H 2.316 0.049 1 1095 126 126 GLU N N 114.999 0.057 1 1096 127 127 PHE C C 172.601 0.006 1 1097 127 127 PHE CA C 53.402 0.174 1 1098 127 127 PHE CB C 40.079 0.088 1 1099 127 127 PHE CD1 C 117.312 0 1 1100 127 127 PHE CE2 C 121.768 0 3 1101 127 127 PHE CE1 C 114.036 0 3 1102 127 127 PHE CZ C 119.51 0.032 1 1103 127 127 PHE H H 8.863 0.008 1 1104 127 127 PHE HA H 4.861 0.046 1 1105 127 127 PHE HB2 H 3.296 0.042 2 1106 127 127 PHE HB3 H 2.71 0 2 1107 127 127 PHE HD2 H 6.522 0.029 3 1108 127 127 PHE HE1 H 5.941 0.038 3 1109 127 127 PHE HE2 H 6.266 0.036 3 1110 127 127 PHE HZ H 6.825 0.024 1 1111 127 127 PHE N N 125.917 0.071 1 1112 128 128 GLU C C 175.751 0.026 1 1113 128 128 GLU CA C 53.596 0.304 1 1114 128 128 GLU CB C 33.014 0.151 1 1115 128 128 GLU H H 9.295 0.008 1 1116 128 128 GLU HA H 4.695 0.01 1 1117 128 128 GLU HB2 H 2.195 0.009 2 1118 128 128 GLU HB3 H 1.758 0.021 2 1119 128 128 GLU N N 123.371 0.021 1 1120 129 129 VAL C C 171.922 0.007 1 1121 129 129 VAL CA C 61.094 0.112 1 1122 129 129 VAL CB C 35.976 0.114 1 1123 129 129 VAL CG2 C 23.28 0.178 1 1124 129 129 VAL H H 7.149 0.008 1 1125 129 129 VAL HA H 4.781 0.027 1 1126 129 129 VAL HB H 1.427 0.018 1 1127 129 129 VAL N N 119.618 0.013 1 1128 129 129 VAL HG1 H 1.068 0.018 2 1129 129 129 VAL HG2 H 0.711 0.018 2 1130 130 130 TYR C C 174.825 0 1 1131 130 130 TYR CA C 56.165 0.206 1 1132 130 130 TYR CB C 43.041 0.113 1 1133 130 130 TYR CD1 C 128.921 0 1 1134 130 130 TYR H H 9.239 0.008 1 1135 130 130 TYR HA H 4.996 0.018 1 1136 130 130 TYR HB2 H 3.232 0.017 2 1137 130 130 TYR HB3 H 2.595 0.016 2 1138 130 130 TYR HD2 H 6.635 0.028 1 1139 130 130 TYR N N 122.722 0.007 1 1140 131 131 GLY C C 179.502 0 1 1141 131 131 GLY CA C 46.431 0.174 1 1142 131 131 GLY H H 9.127 0.008 1 1143 131 131 GLY HA2 H 3.726 0.023 2 1144 131 131 GLY HA3 H 4.452 0.029 2 1145 131 131 GLY N N 114.87 0.044 1 stop_ save_