data_11591 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of chitosan-binding module 1 derived from chitosanase/glucanase from Paenibacillus sp. IK-5 ; _BMRB_accession_number 11591 _BMRB_flat_file_name bmr11591.str _Entry_type original _Submission_date 2015-05-12 _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" 551 "13C chemical shifts" 457 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11592 'Solution structure of chitosan-binding module 2 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 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $DD1 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_DD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DD1 _Molecular_mass 14093.350 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; NLALNKTATASSIEGAGFEA SRAFDGSSTTRWASAEGVDP QWIYVNLGSSQTVNRVKLNW EAAYASSYTIQVSNDSGTPT NWTTVYTTTTGDGGIDDITF TARTAKYVRVHGTVRGTPYG YSLWEFEVYG ; 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 THR 8 8 ALA 9 9 THR 10 10 ALA 11 11 SER 12 12 SER 13 13 ILE 14 14 GLU 15 15 GLY 16 16 ALA 17 17 GLY 18 18 PHE 19 19 GLU 20 20 ALA 21 21 SER 22 22 ARG 23 23 ALA 24 24 PHE 25 25 ASP 26 26 GLY 27 27 SER 28 28 SER 29 29 THR 30 30 THR 31 31 ARG 32 32 TRP 33 33 ALA 34 34 SER 35 35 ALA 36 36 GLU 37 37 GLY 38 38 VAL 39 39 ASP 40 40 PRO 41 41 GLN 42 42 TRP 43 43 ILE 44 44 TYR 45 45 VAL 46 46 ASN 47 47 LEU 48 48 GLY 49 49 SER 50 50 SER 51 51 GLN 52 52 THR 53 53 VAL 54 54 ASN 55 55 ARG 56 56 VAL 57 57 LYS 58 58 LEU 59 59 ASN 60 60 TRP 61 61 GLU 62 62 ALA 63 63 ALA 64 64 TYR 65 65 ALA 66 66 SER 67 67 SER 68 68 TYR 69 69 THR 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 THR 79 79 PRO 80 80 THR 81 81 ASN 82 82 TRP 83 83 THR 84 84 THR 85 85 VAL 86 86 TYR 87 87 THR 88 88 THR 89 89 THR 90 90 THR 91 91 GLY 92 92 ASP 93 93 GLY 94 94 GLY 95 95 ILE 96 96 ASP 97 97 ASP 98 98 ILE 99 99 THR 100 100 PHE 101 101 THR 102 102 ALA 103 103 ARG 104 104 THR 105 105 ALA 106 106 LYS 107 107 TYR 108 108 VAL 109 109 ARG 110 110 VAL 111 111 HIS 112 112 GLY 113 113 THR 114 114 VAL 115 115 ARG 116 116 GLY 117 117 THR 118 118 PRO 119 119 TYR 120 120 GLY 121 121 TYR 122 122 SER 123 123 LEU 124 124 TRP 125 125 GLU 126 126 PHE 127 127 GLU 128 128 VAL 129 129 TYR 130 130 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 $DD1 '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 $DD1 '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 $DD1 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 $DD1 0.4 mM '[U-95% 13C; U-95% 15N]' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'backbone angle prediction' 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_ ######################### # 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '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 CA C 51.964 0.097 1 2 1 1 ASN CB C 36.978 0.077 1 3 1 1 ASN C C 176.141 0.009 1 4 1 1 ASN H H 8.439 0.008 1 5 1 1 ASN HA H 4.164 0.025 1 6 1 1 ASN HB2 H 2.837 0.064 2 7 1 1 ASN HB3 H 2.699 0.016 2 8 1 1 ASN N N 120.614 0.065 1 9 2 2 LEU CA C 55.777 0.08 1 10 2 2 LEU CB C 42.812 0.052 1 11 2 2 LEU C C 176.763 0.009 1 12 2 2 LEU HA H 3.791 0.018 1 13 2 2 LEU HB2 H 1.334 0.022 2 14 2 2 LEU HB3 H 1.2 0.01 2 15 2 2 LEU H H 9.199 0.001 1 16 2 2 LEU N N 129.595 0.053 1 17 3 3 ALA CA C 51.449 0.067 1 18 3 3 ALA CB C 21.05 0.072 1 19 3 3 ALA C C 175.472 0 1 20 3 3 ALA H H 7.694 0.008 1 21 3 3 ALA HA H 3.815 0.01 1 22 3 3 ALA N N 117.353 0.052 1 23 3 3 ALA HB H 1.406 0.017 1 24 4 4 LEU CA C 56.415 0.081 1 25 4 4 LEU CB C 41.998 0.073 1 26 4 4 LEU CD1 C 22.451 0.097 1 27 4 4 LEU CG C 25.858 0.075 1 28 4 4 LEU C C 177.732 0 1 29 4 4 LEU H H 6.324 0.01 1 30 4 4 LEU HA H 3.911 0.023 1 31 4 4 LEU HB2 H 1.675 0.011 2 32 4 4 LEU HB3 H 1.303 0.01 2 33 4 4 LEU HG H 0.788 0.013 1 34 4 4 LEU N N 118.311 0.031 1 35 4 4 LEU HD1 H 0.675 0.012 1 36 5 5 ASN CA C 54.875 0.075 1 37 5 5 ASN CB C 37.059 0.068 1 38 5 5 ASN C C 174.419 0.032 1 39 5 5 ASN HA H 4.325 0.01 1 40 5 5 ASN HB2 H 2.985 0.017 2 41 5 5 ASN HB3 H 2.811 0.011 2 42 5 5 ASN HD21 H 7.552 0.011 2 43 5 5 ASN HD22 H 6.986 0.02 2 44 5 5 ASN H H 9.905 0.001 1 45 5 5 ASN N N 120.467 0.031 1 46 5 5 ASN ND2 N 113.207 0.006 1 47 6 6 LYS CA C 53.227 0.086 1 48 6 6 LYS CB C 31.387 0.06 1 49 6 6 LYS C C 175.945 0.005 1 50 6 6 LYS HA H 4.328 0.011 1 51 6 6 LYS HB2 H 1.95 0.014 2 52 6 6 LYS HB3 H 1.33 0.01 2 53 6 6 LYS H H 7.31 0.001 1 54 6 6 LYS N N 118.852 0.045 1 55 7 7 THR CA C 64.157 0.097 1 56 7 7 THR CB C 69.536 0.073 1 57 7 7 THR CG2 C 22.074 0.012 1 58 7 7 THR C C 173.222 0.009 1 59 7 7 THR HA H 3.905 0.021 1 60 7 7 THR HB H 3.925 0.016 1 61 7 7 THR H H 7.737 0.004 1 62 7 7 THR N N 114.143 0.069 1 63 7 7 THR HG2 H 1.182 0.011 1 64 8 8 ALA CA C 50.437 0.084 1 65 8 8 ALA CB C 25.732 0.038 1 66 8 8 ALA C C 176.244 0.002 1 67 8 8 ALA HA H 4.906 0.022 1 68 8 8 ALA H H 8.473 0 1 69 8 8 ALA N N 131.108 0.025 1 70 8 8 ALA HB H 0.959 0.016 1 71 9 9 THR CA C 61.808 0.102 1 72 9 9 THR CB C 71.495 0.13 1 73 9 9 THR CG2 C 20.909 0.131 1 74 9 9 THR C C 170.617 0.002 1 75 9 9 THR HA H 4.1 0.022 1 76 9 9 THR HB H 2.374 0.008 1 77 9 9 THR H H 8.321 0.001 1 78 9 9 THR N N 117.415 0.047 1 79 9 9 THR HG2 H 1.11 0.013 1 80 10 10 ALA CA C 49.858 0.12 1 81 10 10 ALA CB C 24.45 0.035 1 82 10 10 ALA C C 176.743 0.005 1 83 10 10 ALA HA H 4.811 0.013 1 84 10 10 ALA H H 8.518 0.001 1 85 10 10 ALA N N 126.13 0.08 1 86 10 10 ALA HB H 1.02 0.018 1 87 11 11 SER CA C 60.038 0.119 1 88 11 11 SER CB C 59.921 0.132 1 89 11 11 SER C C 175.281 0 1 90 11 11 SER HA H 3.394 0.008 1 91 11 11 SER HB2 H 2.812 0.008 2 92 11 11 SER HB3 H 1.205 0.004 2 93 11 11 SER H H 7.84 0 1 94 11 11 SER N N 115.243 0.05 1 95 12 12 SER CA C 58.145 0.13 1 96 12 12 SER CB C 65.034 0.081 1 97 12 12 SER C C 172.191 0 1 98 12 12 SER HA H 4.445 0.011 1 99 12 12 SER HB2 H 4.137 0.015 2 100 12 12 SER HB3 H 3.727 0.027 2 101 12 12 SER H H 7.339 0 1 102 12 12 SER N N 110.709 0.08 1 103 13 13 ILE CA C 58.854 0.13 1 104 13 13 ILE CB C 42.955 0.121 1 105 13 13 ILE CD1 C 13.907 0.144 1 106 13 13 ILE CG1 C 25.429 0.161 1 107 13 13 ILE CG2 C 18.849 0.091 1 108 13 13 ILE C C 176.336 0.006 1 109 13 13 ILE HA H 5.355 0.013 1 110 13 13 ILE HB H 1.849 0.014 1 111 13 13 ILE H H 8.264 0.001 1 112 13 13 ILE N N 111.516 0.04 1 113 13 13 ILE HD1 H 0.827 0.014 1 114 13 13 ILE HG12 H 1.15 0.016 1 115 13 13 ILE HG13 H 1.15 0.016 1 116 13 13 ILE HG2 H 1.157 0.011 1 117 14 14 GLU CA C 58.399 0.17 1 118 14 14 GLU CB C 29.518 0.103 1 119 14 14 GLU CG C 35.355 0.163 1 120 14 14 GLU C C 176.407 0.005 1 121 14 14 GLU HA H 3.535 0.017 1 122 14 14 GLU HB2 H 1.522 0.04 2 123 14 14 GLU HB3 H 1.001 0.014 2 124 14 14 GLU HG2 H 1.829 0.016 1 125 14 14 GLU H H 8.435 0.001 1 126 14 14 GLU N N 124.303 0.055 1 127 15 15 GLY CA C 43.467 0.063 1 128 15 15 GLY C C 171.062 0.041 1 129 15 15 GLY HA2 H 4.2 0.011 2 130 15 15 GLY HA3 H 3.775 0.008 2 131 15 15 GLY H H 6.745 0 1 132 15 15 GLY N N 99.595 0.041 1 133 16 16 ALA CA C 53.323 0.143 1 134 16 16 ALA CB C 17.94 0.059 1 135 16 16 ALA C C 178.529 0 1 136 16 16 ALA HA H 4.154 0.011 1 137 16 16 ALA H H 8.348 0.001 1 138 16 16 ALA N N 122.492 0.016 1 139 16 16 ALA HB H 1.27 0.015 1 140 17 17 GLY CA C 44.562 0.183 1 141 17 17 GLY C C 173.533 0.003 1 142 17 17 GLY H H 9.257 0.006 1 143 17 17 GLY HA2 H 3.86 0.009 2 144 17 17 GLY HA3 H 3.35 0.011 2 145 17 17 GLY N N 112.883 0.062 1 146 18 18 PHE CA C 56.678 0.131 1 147 18 18 PHE CB C 39.673 0.059 1 148 18 18 PHE CD1 C 132.341 0 1 149 18 18 PHE C C 175.201 0.019 1 150 18 18 PHE HA H 5.66 0.014 1 151 18 18 PHE HB2 H 3.631 0.025 2 152 18 18 PHE HB3 H 2.586 0.02 2 153 18 18 PHE HD1 H 6.792 0.013 1 154 18 18 PHE H H 7.508 0.001 1 155 18 18 PHE N N 119.02 0.057 1 156 19 19 GLU CA C 59.13 0.097 1 157 19 19 GLU CB C 29.308 0.064 1 158 19 19 GLU CG C 36.632 0.063 1 159 19 19 GLU C C 177.048 0.01 1 160 19 19 GLU HA H 4.174 0.018 1 161 19 19 GLU HB2 H 2.197 0.01 2 162 19 19 GLU H H 8.543 0.001 1 163 19 19 GLU N N 115.527 0.052 1 164 20 20 ALA CA C 54.998 0.139 1 165 20 20 ALA CB C 18.101 0.091 1 166 20 20 ALA C C 178.746 0.005 1 167 20 20 ALA HA H 3.91 0.025 1 168 20 20 ALA H H 8.608 0 1 169 20 20 ALA N N 123.05 0.065 1 170 20 20 ALA HB H 1.002 0.032 1 171 21 21 SER CA C 60.408 0.133 1 172 21 21 SER CB C 62.307 0.071 1 173 21 21 SER C C 177.01 0 1 174 21 21 SER HA H 3.983 0.013 1 175 21 21 SER H H 7.941 0 1 176 21 21 SER N N 108.629 0.037 1 177 21 21 SER HB2 H 4.158 0.023 1 178 21 21 SER HB3 H 4.158 0.023 1 179 22 22 ARG CA C 56.329 0.127 1 180 22 22 ARG CB C 29.281 0.212 1 181 22 22 ARG CD C 41.054 0 1 182 22 22 ARG CG C 26.111 0.074 1 183 22 22 ARG C C 177.926 0.01 1 184 22 22 ARG HA H 4.04 0.013 1 185 22 22 ARG HB2 H 1.935 0.067 2 186 22 22 ARG HB3 H 1.603 0.026 2 187 22 22 ARG HD2 H 3.123 0.007 2 188 22 22 ARG HG2 H 1.558 0.01 2 189 22 22 ARG HG3 H 1.946 0.007 2 190 22 22 ARG H H 7.995 0.002 1 191 22 22 ARG N N 119.921 0.064 1 192 23 23 ALA CA C 52.178 0.065 1 193 23 23 ALA CB C 17.733 0.077 1 194 23 23 ALA C C 173.539 0.01 1 195 23 23 ALA HA H 4.378 0.015 1 196 23 23 ALA H H 7.95 0.001 1 197 23 23 ALA N N 124.74 0.089 1 198 23 23 ALA HB H 0.845 0.02 1 199 24 24 PHE CA C 56.069 0.111 1 200 24 24 PHE CB C 39.72 0.171 1 201 24 24 PHE CD1 C 133.555 0.004 1 202 24 24 PHE CE1 C 130.362 0.004 1 203 24 24 PHE C C 175.842 0.009 1 204 24 24 PHE CZ C 129.74 0.148 1 205 24 24 PHE HA H 5.466 0.015 1 206 24 24 PHE HB2 H 3.906 0.007 2 207 24 24 PHE HB3 H 2.368 0.012 2 208 24 24 PHE H H 7.205 0.001 1 209 24 24 PHE HZ H 6.693 0.014 1 210 24 24 PHE N N 115.93 0.072 1 211 24 24 PHE HD1 H 7.061 0.021 1 212 24 24 PHE HD2 H 7.061 0.021 1 213 24 24 PHE HE1 H 6.145 0.013 1 214 24 24 PHE HE2 H 6.145 0.013 1 215 25 25 ASP CA C 52.022 0.085 1 216 25 25 ASP CB C 40.928 0.125 1 217 25 25 ASP C C 177.857 0.006 1 218 25 25 ASP HA H 4.923 0.01 1 219 25 25 ASP HB2 H 3.087 0.042 2 220 25 25 ASP HB3 H 2.581 0.017 2 221 25 25 ASP H H 8.257 0.003 1 222 25 25 ASP N N 117.882 0.07 1 223 26 26 GLY CA C 45.647 0.094 1 224 26 26 GLY C C 173.586 0.016 1 225 26 26 GLY HA2 H 3.876 0.012 2 226 26 26 GLY HA3 H 3.573 0.139 2 227 26 26 GLY H H 9.318 0.002 1 228 26 26 GLY N N 113.407 0.056 1 229 27 27 SER CA C 55.232 0.13 1 230 27 27 SER CB C 62.883 0.117 1 231 27 27 SER C C 177.881 0 1 232 27 27 SER HA H 4.943 0.03 1 233 27 27 SER HB2 H 3.893 0.006 2 234 27 27 SER HB3 H 3.572 0.016 2 235 27 27 SER H H 7.728 0.004 1 236 27 27 SER N N 111.779 0.024 1 237 28 28 SER CA C 59.808 0.03 1 238 28 28 SER CB C 62.122 0.012 1 239 28 28 SER C C 170.941 0 1 240 28 28 SER H H 9.784 0 1 241 28 28 SER HA H 4.192 0.011 1 242 28 28 SER HB2 H 3.666 0.042 2 243 28 28 SER HB3 H 3.582 0.022 2 244 28 28 SER N N 130.08 0 1 245 29 29 THR CA C 61.926 0.217 1 246 29 29 THR CB C 67.869 0.149 1 247 29 29 THR CG2 C 21.246 0.095 1 248 29 29 THR C C 174.836 0.003 1 249 29 29 THR HA H 4.193 0.009 1 250 29 29 THR HB H 4.434 0.006 1 251 29 29 THR H H 8.081 0.001 1 252 29 29 THR N N 106.702 0.035 1 253 29 29 THR HG2 H 0.846 0.012 1 254 30 30 THR CA C 57.987 0.061 1 255 30 30 THR CB C 71.159 0.132 1 256 30 30 THR CG2 C 21.539 0.019 1 257 30 30 THR C C 175.48 0.016 1 258 30 30 THR HA H 4.927 0.02 1 259 30 30 THR HB H 4.237 0.016 1 260 30 30 THR H H 7.435 0.002 1 261 30 30 THR N N 111.456 0.057 1 262 30 30 THR HG2 H 1.174 0.017 1 263 31 31 ARG CA C 53.506 0.082 1 264 31 31 ARG CB C 32.65 0.174 1 265 31 31 ARG C C 174.739 0.002 1 266 31 31 ARG H H 10.328 0.013 1 267 31 31 ARG HA H 5.141 0.014 1 268 31 31 ARG HB2 H 2.298 0.015 2 269 31 31 ARG H H 10.33 0.001 1 270 31 31 ARG N N 126.096 0.056 1 271 32 32 TRP CA C 56.017 0.134 1 272 32 32 TRP CB C 30.256 0.136 1 273 32 32 TRP CD1 C 127.345 0.095 1 274 32 32 TRP C C 177.428 0.033 1 275 32 32 TRP CZ2 C 114.498 0.046 1 276 32 32 TRP HA H 4.669 0.023 1 277 32 32 TRP HB2 H 3.174 0.021 2 278 32 32 TRP HB3 H 2.678 0.017 2 279 32 32 TRP HD1 H 7.51 0.006 1 280 32 32 TRP HE1 H 9.999 0.004 1 281 32 32 TRP H H 7.485 0.001 1 282 32 32 TRP HZ2 H 7.075 0.01 1 283 32 32 TRP N N 118.961 0.079 1 284 32 32 TRP NE1 N 130.253 0.028 1 285 33 33 ALA CA C 51.308 0.082 1 286 33 33 ALA CB C 21.575 0.123 1 287 33 33 ALA C C 174.704 0.004 1 288 33 33 ALA HA H 4.014 0.02 1 289 33 33 ALA H H 7.753 0.003 1 290 33 33 ALA N N 135.712 0.032 1 291 33 33 ALA HB H 0.654 0.015 1 292 34 34 SER CA C 57.231 0.137 1 293 34 34 SER CB C 65.996 0.184 1 294 34 34 SER C C 173.182 0.002 1 295 34 34 SER HA H 4.051 0.012 1 296 34 34 SER HB2 H 3.784 0.014 2 297 34 34 SER HB3 H 3.417 0.01 2 298 34 34 SER H H 7.811 0.002 1 299 34 34 SER N N 117.328 0.044 1 300 35 35 ALA CA C 52.738 0.052 1 301 35 35 ALA CB C 18.196 0.08 1 302 35 35 ALA C C 179.335 0.04 1 303 35 35 ALA HA H 4.064 0.013 1 304 35 35 ALA H H 8.292 0.001 1 305 35 35 ALA N N 118.691 0.06 1 306 35 35 ALA HB H 1.176 0.017 1 307 36 36 GLU CA C 56.426 0.096 1 308 36 36 GLU CB C 31.257 0.068 1 309 36 36 GLU CG C 36.21 0.128 1 310 36 36 GLU C C 176.954 0.008 1 311 36 36 GLU HA H 3.666 0.009 1 312 36 36 GLU HB2 H 1.703 0.016 2 313 36 36 GLU HG2 H 2.046 0.015 2 314 36 36 GLU H H 8.949 0.001 1 315 36 36 GLU N N 123.701 0.034 1 316 37 37 GLY CA C 46.367 0.196 1 317 37 37 GLY C C 173.848 0.006 1 318 37 37 GLY HA2 H 3.815 0.13 2 319 37 37 GLY HA3 H 3.55 0.132 2 320 37 37 GLY H H 7.354 0.001 1 321 37 37 GLY N N 107.322 0.045 1 322 38 38 VAL CA C 61.692 0.061 1 323 38 38 VAL CB C 36.049 0.081 1 324 38 38 VAL CG1 C 20.406 0.224 1 325 38 38 VAL C C 174.413 0.005 1 326 38 38 VAL HA H 4.248 0.012 1 327 38 38 VAL HB H 1.301 0.012 1 328 38 38 VAL H H 8.136 0.002 1 329 38 38 VAL N N 118.967 0.086 1 330 38 38 VAL HG1 H 0.689 0.011 2 331 38 38 VAL HG2 H 0.725 0.004 2 332 39 39 ASP CA C 51.786 0.067 1 333 39 39 ASP CB C 43.872 0.095 1 334 39 39 ASP C C 173.693 0 1 335 39 39 ASP HA H 5.962 0.005 1 336 39 39 ASP HB2 H 2.693 0.015 2 337 39 39 ASP HB3 H 2.312 0.028 2 338 39 39 ASP H H 8.956 0 1 339 39 39 ASP N N 129.581 0.08 1 340 40 40 PRO CA C 62.984 0.06 1 341 40 40 PRO CB C 37.33 0.047 1 342 40 40 PRO CD C 50.072 0.034 1 343 40 40 PRO CG C 23.571 0.02 1 344 40 40 PRO C C 175.779 0 1 345 40 40 PRO HA H 4.79 0.022 1 346 40 40 PRO HB2 H 2.212 0.025 2 347 40 40 PRO HB3 H 1.577 0.009 2 348 40 40 PRO HD2 H 3.495 0.02 2 349 40 40 PRO HD3 H 3.407 0.001 2 350 40 40 PRO HG2 H 2.02 0.007 2 351 40 40 PRO HG3 H 1.562 0.012 2 352 41 41 GLN CA C 54.084 0.151 1 353 41 41 GLN CB C 30.534 0.197 1 354 41 41 GLN C C 172.67 0.008 1 355 41 41 GLN HA H 4.147 0.015 1 356 41 41 GLN HB2 H 2.686 0.019 1 357 41 41 GLN HE21 H 7.762 0.013 2 358 41 41 GLN HE22 H 6.912 0.005 2 359 41 41 GLN HG2 H 1.278 0.014 1 360 41 41 GLN H H 8.029 0.001 1 361 41 41 GLN N N 112.108 0.046 1 362 41 41 GLN NE2 N 116.968 0.046 1 363 42 42 TRP CA C 54.11 0.12 1 364 42 42 TRP CB C 34.017 0.177 1 365 42 42 TRP CD1 C 119.8 0.131 1 366 42 42 TRP C C 173.365 0.01 1 367 42 42 TRP CZ2 C 115.319 0.048 1 368 42 42 TRP HA H 5.43 0.014 1 369 42 42 TRP HB2 H 3.282 0.011 2 370 42 42 TRP HB3 H 3.039 0.008 2 371 42 42 TRP HD1 H 7.045 0.021 1 372 42 42 TRP HE1 H 10.353 0.005 1 373 42 42 TRP H H 8.922 0 1 374 42 42 TRP HZ2 H 7.429 0.006 1 375 42 42 TRP N N 113.33 0.057 1 376 42 42 TRP NE1 N 131.24 0.016 1 377 43 43 ILE CA C 59.434 0.178 1 378 43 43 ILE CB C 39.824 0.145 1 379 43 43 ILE CD1 C 15.056 0.079 1 380 43 43 ILE CG1 C 27.83 0.057 1 381 43 43 ILE CG2 C 14.903 0.026 1 382 43 43 ILE C C 172.836 0.008 1 383 43 43 ILE HA H 4.846 0.012 1 384 43 43 ILE HB H 0.191 0.02 1 385 43 43 ILE H H 8.555 0.002 1 386 43 43 ILE N N 115.853 0.045 1 387 43 43 ILE HD1 H 0.078 0.017 1 388 43 43 ILE HG2 H 0.514 0.014 1 389 44 44 TYR CA C 55.118 0.066 1 390 44 44 TYR CB C 43.903 0.255 1 391 44 44 TYR C C 171.256 0.001 1 392 44 44 TYR HA H 6.139 0.011 1 393 44 44 TYR HB2 H 3.313 0.012 2 394 44 44 TYR HB3 H 2.289 0.009 2 395 44 44 TYR H H 9.662 0.001 1 396 44 44 TYR N N 124.145 0.033 1 397 45 45 VAL CA C 57.534 0.117 1 398 45 45 VAL CB C 34.363 0.112 1 399 45 45 VAL CG1 C 22.483 0.092 1 400 45 45 VAL CG2 C 17.085 0.061 1 401 45 45 VAL C C 172.163 0.003 1 402 45 45 VAL HA H 4.482 0.014 1 403 45 45 VAL HB H 0.839 0.023 1 404 45 45 VAL H H 8.608 0 1 405 45 45 VAL N N 117.495 0.048 1 406 45 45 VAL HG1 H 0.024 0.014 2 407 45 45 VAL HG2 H 0.4 0.094 2 408 46 46 ASN CA C 50.398 0.126 1 409 46 46 ASN CB C 39.072 0.123 1 410 46 46 ASN C C 175.542 0.023 1 411 46 46 ASN HA H 4.754 0.027 1 412 46 46 ASN HB2 H 3.085 0.016 2 413 46 46 ASN HB3 H 2.654 0.026 2 414 46 46 ASN HD21 H 7.427 0.003 2 415 46 46 ASN HD22 H 6.553 0.005 2 416 46 46 ASN H H 7.925 0.001 1 417 46 46 ASN N N 124.23 0.041 1 418 46 46 ASN ND2 N 106.991 0.024 1 419 47 47 LEU CA C 56.134 0.125 1 420 47 47 LEU CB C 41.177 0.117 1 421 47 47 LEU CD1 C 25.771 0.073 1 422 47 47 LEU CD2 C 22.016 0.079 1 423 47 47 LEU CG C 22.869 0 1 424 47 47 LEU C C 178.398 0 1 425 47 47 LEU HA H 3.743 0.014 1 426 47 47 LEU HB2 H 1.941 0.023 2 427 47 47 LEU HB3 H 1.463 0.017 2 428 47 47 LEU HG H 0.934 0.022 1 429 47 47 LEU H H 9.342 0.002 1 430 47 47 LEU N N 122.386 0.049 1 431 47 47 LEU HD1 H 0.61 0.016 2 432 47 47 LEU HD2 H 0.407 0.012 2 433 48 48 GLY CA C 45.524 0.089 1 434 48 48 GLY C C 173.027 0.007 1 435 48 48 GLY HA2 H 4.22 0.015 2 436 48 48 GLY HA3 H 3.193 0.009 2 437 48 48 GLY H H 8.658 0 1 438 48 48 GLY N N 108.598 0.05 1 439 49 49 SER CA C 56.455 0.137 1 440 49 49 SER CB C 63.761 0.148 1 441 49 49 SER C C 172.665 0.008 1 442 49 49 SER HA H 4.231 0.015 1 443 49 49 SER HB2 H 3.904 0.016 2 444 49 49 SER HB3 H 3.692 0.01 2 445 49 49 SER H H 7.352 0 1 446 49 49 SER N N 112.064 0.027 1 447 50 50 SER CA C 60.094 0.094 1 448 50 50 SER CB C 62.292 0.073 1 449 50 50 SER C C 174.126 0 1 450 50 50 SER HA H 4.075 0.015 1 451 50 50 SER H H 8.505 0 1 452 50 50 SER N N 116.218 0.051 1 453 50 50 SER HB2 H 3.506 0.009 1 454 50 50 SER HB3 H 3.506 0.009 1 455 51 51 GLN CA C 53.574 0.138 1 456 51 51 GLN CB C 32.895 0.062 1 457 51 51 GLN C C 174.156 0.001 1 458 51 51 GLN H H 8.779 0.01 1 459 51 51 GLN HA H 4.593 0.02 1 460 51 51 GLN HB2 H 1.978 0.016 2 461 51 51 GLN HB3 H 1.685 0.017 2 462 51 51 GLN HE21 H 7.047 0.007 2 463 51 51 GLN HE22 H 6.241 0.005 2 464 51 51 GLN HG2 H 2.311 0.018 1 465 51 51 GLN N N 126.06 0.056 1 466 51 51 GLN NE2 N 110.073 0.01 1 467 52 52 THR CA C 63.813 0.11 1 468 52 52 THR CB C 68.69 0.096 1 469 52 52 THR CG2 C 22.56 0.148 1 470 52 52 THR C C 173.559 0.012 1 471 52 52 THR HA H 4.384 0.008 1 472 52 52 THR HB H 3.914 0.007 1 473 52 52 THR H H 8.377 0 1 474 52 52 THR N N 118.237 0.074 1 475 52 52 THR HG2 H 1.054 0.018 1 476 53 53 VAL CA C 59.756 0.162 1 477 53 53 VAL CB C 35.853 0.15 1 478 53 53 VAL CG1 C 21.067 0.136 1 479 53 53 VAL C C 174.466 0.008 1 480 53 53 VAL HA H 4.671 0.016 1 481 53 53 VAL HB H 1.989 0.019 1 482 53 53 VAL H H 8.931 0.002 1 483 53 53 VAL N N 121.529 0.031 1 484 53 53 VAL HG1 H 0.838 0.006 1 485 54 54 ASN CA C 52.037 0.117 1 486 54 54 ASN CB C 40.372 0.046 1 487 54 54 ASN C C 172.658 0.003 1 488 54 54 ASN HA H 4.006 0.024 1 489 54 54 ASN HB2 H 3.225 0.01 2 490 54 54 ASN HB3 H 2.226 0.019 2 491 54 54 ASN HD21 H 6.971 0.008 2 492 54 54 ASN HD22 H 6.16 0.01 2 493 54 54 ASN H H 9.261 0 1 494 54 54 ASN N N 119.064 0.058 1 495 54 54 ASN ND2 N 108.231 0.02 1 496 55 55 ARG CA C 54.62 0.098 1 497 55 55 ARG CB C 33.04 0.061 1 498 55 55 ARG C C 174.31 0.008 1 499 55 55 ARG HA H 5.133 0.014 1 500 55 55 ARG HB2 H 1.674 0.017 2 501 55 55 ARG HB3 H 1.365 0.01 2 502 55 55 ARG H H 7.478 0 1 503 55 55 ARG N N 120.216 0.041 1 504 56 56 VAL CA C 59.757 0.128 1 505 56 56 VAL CB C 37.118 0.127 1 506 56 56 VAL CG1 C 21.699 0.133 1 507 56 56 VAL C C 173.071 0 1 508 56 56 VAL HA H 5.197 0.02 1 509 56 56 VAL HB H 1.852 0.014 1 510 56 56 VAL H H 9.176 0.002 1 511 56 56 VAL N N 125.73 0.068 1 512 56 56 VAL HG1 H 0.848 0.027 1 513 57 57 LYS CA C 54.429 0.087 1 514 57 57 LYS CB C 36.085 0.111 1 515 57 57 LYS CG C 25.022 0 1 516 57 57 LYS C C 174.595 0 1 517 57 57 LYS H H 8.74 0.007 1 518 57 57 LYS HA H 5.346 0.015 1 519 57 57 LYS HB2 H 1.829 0.029 2 520 57 57 LYS HB3 H 1.531 0.012 2 521 57 57 LYS N N 125.83 0.062 1 522 58 58 LEU CA C 52.442 0.087 1 523 58 58 LEU CB C 42.691 0.062 1 524 58 58 LEU CD1 C 23.091 0.061 1 525 58 58 LEU CD2 C 25.756 0 1 526 58 58 LEU C C 174.073 0 1 527 58 58 LEU HA H 4.502 0.017 1 528 58 58 LEU HB2 H 1.499 0.016 2 529 58 58 LEU H H 9.246 0.002 1 530 58 58 LEU N N 126.897 0.083 1 531 58 58 LEU HD1 H -0.125 0.014 1 532 58 58 LEU HD2 H 0.521 0.014 1 533 59 59 ASN CA C 51.085 0.272 1 534 59 59 ASN CB C 38.619 0.077 1 535 59 59 ASN C C 174.758 0 1 536 59 59 ASN HA H 5.013 0.024 1 537 59 59 ASN HB2 H 2.919 0.102 2 538 59 59 ASN HB3 H 2.503 0.02 2 539 59 59 ASN HD21 H 7.164 0.005 2 540 59 59 ASN HD22 H 6.544 0.005 2 541 59 59 ASN H H 8.097 0 1 542 59 59 ASN N N 120.859 0.089 1 543 59 59 ASN ND2 N 106.768 0.033 1 544 60 60 TRP CA C 58.412 0.144 1 545 60 60 TRP CB C 30.28 0.089 1 546 60 60 TRP CD1 C 129.626 0.069 1 547 60 60 TRP C C 177.084 0.023 1 548 60 60 TRP HA H 4.621 0.009 1 549 60 60 TRP HB2 H 3.797 0.093 2 550 60 60 TRP HB3 H 3.504 0.007 2 551 60 60 TRP HD1 H 7.194 0.008 1 552 60 60 TRP HE1 H 9.471 0.005 1 553 60 60 TRP H H 8.67 0.001 1 554 60 60 TRP N N 124.216 0.056 1 555 60 60 TRP NE1 N 129.517 0.007 1 556 61 61 GLU CA C 55.746 0.066 1 557 61 61 GLU CB C 27.363 0.171 1 558 61 61 GLU C C 175.764 0.008 1 559 61 61 GLU HA H 4.533 0.014 1 560 61 61 GLU HB2 H 1.767 0.016 1 561 61 61 GLU H H 7.73 0.003 1 562 61 61 GLU N N 122.716 0.051 1 563 62 62 ALA CA C 55.452 0.084 1 564 62 62 ALA CB C 18.195 0.115 1 565 62 62 ALA C C 177.815 0.01 1 566 62 62 ALA HA H 3.936 0.01 1 567 62 62 ALA H H 6.711 0.001 1 568 62 62 ALA N N 121.043 0.017 1 569 62 62 ALA HB H 1.329 0.013 1 570 63 63 ALA CA C 50.74 0.089 1 571 63 63 ALA CB C 16.07 0.111 1 572 63 63 ALA C C 173.854 0.006 1 573 63 63 ALA HA H 4.333 0.01 1 574 63 63 ALA H H 8.141 0.001 1 575 63 63 ALA N N 119.356 0.064 1 576 63 63 ALA HB H 0.914 0.009 1 577 64 64 TYR CA C 54.955 0 1 578 64 64 TYR CB C 40.225 0 1 579 64 64 TYR C C 175.59 0 1 580 64 64 TYR HB2 H 2.69 0 1 581 64 64 TYR H H 7.02 0 1 582 64 64 TYR N N 117.874 0.064 1 583 65 65 ALA CA C 50.088 0.073 1 584 65 65 ALA CB C 20.945 0.082 1 585 65 65 ALA C C 175.079 0 1 586 65 65 ALA HA H 4.501 0.007 1 587 65 65 ALA HB H 1.37 0.015 1 588 66 66 SER CA C 58.711 0.175 1 589 66 66 SER CB C 64.127 0.228 1 590 66 66 SER C C 175.808 0 1 591 66 66 SER HA H 4.539 0.035 1 592 66 66 SER HB2 H 3.778 0.106 2 593 66 66 SER HB3 H 3.341 0.017 2 594 66 66 SER H H 8.451 0.002 1 595 66 66 SER N N 119.198 0.068 1 596 67 67 SER CA C 57.352 0.122 1 597 67 67 SER CB C 64.877 0.038 1 598 67 67 SER C C 173.377 0.016 1 599 67 67 SER HA H 5.699 0.016 1 600 67 67 SER HB2 H 3.818 0 1 601 67 67 SER H H 7.618 0.001 1 602 67 67 SER N N 115.7 0.09 1 603 68 68 TYR CA C 57.11 0.156 1 604 68 68 TYR CB C 39.758 0.033 1 605 68 68 TYR C C 172.865 0 1 606 68 68 TYR HA H 5.84 0.015 1 607 68 68 TYR HB2 H 3.139 0.013 1 608 68 68 TYR H H 8.074 0.001 1 609 68 68 TYR N N 120.108 0.063 1 610 69 69 THR CA C 58.749 0.145 1 611 69 69 THR CB C 72.999 0.094 1 612 69 69 THR CG2 C 22.333 0.202 1 613 69 69 THR C C 175.195 0 1 614 69 69 THR H H 9.367 0.005 1 615 69 69 THR HA H 5.302 0.015 1 616 69 69 THR HB H 4.173 0.011 1 617 69 69 THR N N 107.357 0.008 1 618 69 69 THR HG2 H 1.29 0.028 1 619 70 70 ILE CA C 59.062 0.144 1 620 70 70 ILE CB C 38.384 0.205 1 621 70 70 ILE CD1 C 12.738 0.11 1 622 70 70 ILE CG1 C 27.612 0.126 1 623 70 70 ILE CG2 C 17.368 0.167 1 624 70 70 ILE C C 175.92 0.005 1 625 70 70 ILE HA H 5.247 0.019 1 626 70 70 ILE HB H 1.691 0.013 1 627 70 70 ILE HG12 H 1.857 0.013 2 628 70 70 ILE HG13 H 1.572 0.006 2 629 70 70 ILE H H 8.549 0.006 1 630 70 70 ILE N N 118.381 0.041 1 631 70 70 ILE HD1 H 0.878 0.012 4 632 70 70 ILE HG2 H 0.708 0.012 4 633 71 71 GLN CA C 52.667 0.06 1 634 71 71 GLN CB C 34.444 0.045 1 635 71 71 GLN C C 174.938 0.001 1 636 71 71 GLN HA H 5.612 0.015 1 637 71 71 GLN HB2 H 1.902 0.015 2 638 71 71 GLN HB3 H 1.548 0.038 2 639 71 71 GLN HE21 H 6.745 0.006 2 640 71 71 GLN HE22 H 6.45 0.007 2 641 71 71 GLN H H 9.583 0.002 1 642 71 71 GLN N N 125.82 0.064 1 643 71 71 GLN NE2 N 111.188 0.094 1 644 72 72 VAL CA C 58.193 0.194 1 645 72 72 VAL CB C 35.393 0.104 1 646 72 72 VAL CG1 C 21.133 0.086 2 647 72 72 VAL CG2 C 18.21 0.039 2 648 72 72 VAL C C 175.202 0.032 1 649 72 72 VAL HA H 5.842 0.01 1 650 72 72 VAL HB H 2.311 0.013 1 651 72 72 VAL H H 9.233 0.002 1 652 72 72 VAL N N 111.45 0.024 1 653 72 72 VAL HG1 H 0.82 0.012 2 654 72 72 VAL HG2 H 0.733 0.009 2 655 73 73 SER CA C 56.738 0 1 656 73 73 SER CB C 65.268 0.084 1 657 73 73 SER C C 175.089 0 1 658 73 73 SER HB2 H 2.529 0.028 2 659 73 73 SER HB3 H 2.408 0.026 2 660 73 73 SER H H 8.487 0.002 1 661 73 73 SER N N 113.642 0.031 1 662 74 74 ASN CA C 51.973 0.146 1 663 74 74 ASN CB C 39.943 0.035 1 664 74 74 ASN C C 174.263 0 1 665 74 74 ASN H H 9.395 0 1 666 74 74 ASN HA H 5.148 0.011 1 667 74 74 ASN HB2 H 2.74 0.011 2 668 74 74 ASN HB3 H 2.323 0.013 2 669 74 74 ASN HD21 H 7.404 0.004 2 670 74 74 ASN HD22 H 6.62 0.009 2 671 74 74 ASN N N 129.742 0 1 672 74 74 ASN ND2 N 111.257 0.058 1 673 75 75 ASP CA C 55.49 0.093 1 674 75 75 ASP CB C 41.297 0.071 1 675 75 75 ASP C C 174.62 0.002 1 676 75 75 ASP HA H 4.176 0.008 1 677 75 75 ASP HB2 H 2.44 0.013 2 678 75 75 ASP HB3 H 1.829 0.016 2 679 75 75 ASP H H 7.778 0.001 1 680 75 75 ASP N N 121.858 0.017 1 681 76 76 SER CA C 59.527 0.091 1 682 76 76 SER CB C 63.383 0.096 1 683 76 76 SER C C 176.492 0 1 684 76 76 SER HA H 4.133 0.007 1 685 76 76 SER HB2 H 3.708 0.009 1 686 76 76 SER H H 8.194 0 1 687 76 76 SER N N 113.122 0.044 1 688 77 77 GLY CA C 43.592 0.081 1 689 77 77 GLY C C 173.383 0 1 690 77 77 GLY HA2 H 4.154 0.003 2 691 77 77 GLY HA3 H 3.5 0.01 2 692 77 77 GLY N N 111.661 0.072 1 693 78 78 THR CA C 60.685 0.1 1 694 78 78 THR CB C 69.159 0.195 1 695 78 78 THR CG2 C 21.655 0.119 1 696 78 78 THR C C 172.858 0 1 697 78 78 THR HA H 3.896 0.015 1 698 78 78 THR H H 8.203 0.001 1 699 78 78 THR N N 121.326 0.052 1 700 78 78 THR HG2 H 0.997 0.005 1 701 79 79 PRO CA C 62.643 0.023 1 702 79 79 PRO CB C 31.065 0.126 1 703 79 79 PRO CD C 49.945 0.066 1 704 79 79 PRO CG C 27.817 0.003 1 705 79 79 PRO C C 176.447 0 1 706 79 79 PRO HA H 3.764 0.014 1 707 79 79 PRO HB2 H 0.047 0.009 2 708 79 79 PRO HB3 H 0.283 0.017 2 709 79 79 PRO HD2 H 3.223 0.011 2 710 79 79 PRO HD3 H 2.461 0.01 2 711 79 79 PRO HG2 H -0.156 0.012 2 712 80 80 THR CA C 61.953 0.084 1 713 80 80 THR CB C 70.75 0.07 1 714 80 80 THR CG2 C 20.912 0.062 1 715 80 80 THR C C 172.93 0.007 1 716 80 80 THR HA H 3.96 0.008 1 717 80 80 THR HB H 3.798 0.005 1 718 80 80 THR N N 114.651 0.046 1 719 80 80 THR HG2 H 0.812 0.008 1 720 81 81 ASN CA C 52.92 0.113 1 721 81 81 ASN CB C 38.529 0.065 1 722 81 81 ASN C C 173.512 0.013 1 723 81 81 ASN HA H 4.604 0.012 1 724 81 81 ASN HB2 H 2.845 0.028 2 725 81 81 ASN HB3 H 2.337 0.011 2 726 81 81 ASN HD21 H 8.42 0.005 2 727 81 81 ASN HD22 H 6.756 0.005 2 728 81 81 ASN H H 8.899 0 1 729 81 81 ASN N N 124.222 0.057 1 730 81 81 ASN ND2 N 118.597 0.014 1 731 82 82 TRP CA C 54.971 0.098 1 732 82 82 TRP CB C 32.262 0.051 1 733 82 82 TRP CD1 C 128.07 0.077 1 734 82 82 TRP C C 176.48 0.001 1 735 82 82 TRP CZ2 C 114.216 0.04 1 736 82 82 TRP HA H 4.806 0.009 1 737 82 82 TRP HB2 H 2.694 0.033 2 738 82 82 TRP HB3 H 2.564 0.008 2 739 82 82 TRP HD1 H 6.621 0.027 1 740 82 82 TRP HE1 H 9.261 0.01 1 741 82 82 TRP H H 8.418 0.001 1 742 82 82 TRP HZ2 H 6.075 0.01 1 743 82 82 TRP N N 125.083 0.045 1 744 82 82 TRP NE1 N 127.576 0 1 745 83 83 THR CA C 61.573 0.082 1 746 83 83 THR CB C 70.639 0.097 1 747 83 83 THR CG2 C 20.964 0 1 748 83 83 THR C C 174.757 0.001 1 749 83 83 THR HA H 4.48 0.014 1 750 83 83 THR HB H 3.815 0.017 1 751 83 83 THR H H 9.573 0.002 1 752 83 83 THR N N 121.069 0.029 1 753 83 83 THR HG2 H 0.976 0.015 1 754 84 84 THR CA C 64.66 0.141 1 755 84 84 THR CB C 68.832 0.112 1 756 84 84 THR CG2 C 22.857 0.151 1 757 84 84 THR C C 174.367 0.056 1 758 84 84 THR HA H 4.297 0.013 1 759 84 84 THR HB H 4.01 0.019 1 760 84 84 THR H H 9.37 0.001 1 761 84 84 THR N N 127.248 0.027 1 762 84 84 THR HG2 H 1.137 0.016 1 763 85 85 VAL CA C 60.057 0.105 1 764 85 85 VAL CB C 32.756 0.068 1 765 85 85 VAL CG1 C 22.076 0.05 2 766 85 85 VAL CG2 C 16.972 0.054 2 767 85 85 VAL C C 174.667 0.008 1 768 85 85 VAL H H 8.888 0.007 1 769 85 85 VAL HA H 4.432 0.006 1 770 85 85 VAL HB H 1.68 0.027 1 771 85 85 VAL N N 119.647 0.027 1 772 85 85 VAL HG1 H 0.542 0.01 2 773 85 85 VAL HG2 H -0.353 0.013 2 774 86 86 TYR CA C 58.59 0.1 1 775 86 86 TYR CB C 41.875 0.094 1 776 86 86 TYR C C 172.366 0.009 1 777 86 86 TYR HA H 4.559 0.007 1 778 86 86 TYR HB2 H 3.085 0.024 2 779 86 86 TYR HB3 H 2.275 0.019 2 780 86 86 TYR HD1 H 6.969 0 1 781 86 86 TYR H H 7.469 0.002 1 782 86 86 TYR N N 121.833 0.018 1 783 87 87 THR CA C 60.423 0.093 1 784 87 87 THR CB C 71.245 0.116 1 785 87 87 THR CG2 C 20.172 0.068 1 786 87 87 THR C C 171.293 0.007 1 787 87 87 THR HA H 4.481 0.01 1 788 87 87 THR HB H 3.519 0.006 1 789 87 87 THR H H 7.306 0.001 1 790 87 87 THR N N 123.02 0.036 1 791 87 87 THR HG2 H 0.912 0.016 1 792 88 88 THR CA C 59.947 0.156 1 793 88 88 THR CB C 69.789 0.169 1 794 88 88 THR CG2 C 19.06 0.136 1 795 88 88 THR C C 173.175 0 1 796 88 88 THR HA H 4.519 0.013 1 797 88 88 THR HB H 3.785 0.015 1 798 88 88 THR H H 8.001 0.002 1 799 88 88 THR N N 117.844 0.042 1 800 88 88 THR HG2 H 0.472 0.099 1 801 89 89 THR CA C 61.745 0.131 1 802 89 89 THR CB C 69.234 0.177 1 803 89 89 THR CG2 C 20.868 0.03 1 804 89 89 THR C C 176.356 0.006 1 805 89 89 THR HA H 5.212 0.01 1 806 89 89 THR HB H 4.345 0.008 1 807 89 89 THR H H 8.39 0.002 1 808 89 89 THR N N 116.76 0.057 1 809 89 89 THR HG2 H 1.01 0.015 1 810 90 90 THR CA C 59.676 0.102 1 811 90 90 THR CB C 68.045 0.03 1 812 90 90 THR CG2 C 19.692 0.044 1 813 90 90 THR C C 175.173 0.007 1 814 90 90 THR HA H 4.511 0.018 1 815 90 90 THR HB H 4.515 0.012 1 816 90 90 THR H H 8.78 0.002 1 817 90 90 THR N N 116.127 0.027 1 818 90 90 THR HG2 H 0.973 0.005 1 819 91 91 GLY CA C 46.65 0.038 1 820 91 91 GLY C C 173.549 0.001 1 821 91 91 GLY H H 9.469 0.009 1 822 91 91 GLY HA2 H 4.088 0.079 2 823 91 91 GLY HA3 H 3.849 0.011 2 824 91 91 GLY N N 114.229 0.019 1 825 92 92 ASP CA C 51.594 0.01 1 826 92 92 ASP CB C 41.577 0 1 827 92 92 ASP C C 176.955 0.022 1 828 92 92 ASP H H 8.385 0.014 1 829 92 92 ASP N N 122.884 0.051 1 830 93 93 GLY CA C 44.205 0.126 1 831 93 93 GLY H H 8.777 0.006 1 832 93 93 GLY N N 112.363 0.072 1 833 94 94 GLY CA C 46.267 0.031 1 834 94 94 GLY C C 173.068 0 1 835 94 94 GLY H H 9.085 0.011 1 836 94 94 GLY N N 112.007 0 1 837 94 94 GLY HA2 H 3.8 0.005 1 838 94 94 GLY HA3 H 3.8 0.005 1 839 95 95 ILE CA C 59.473 0.097 1 840 95 95 ILE CB C 37.69 0.003 1 841 95 95 ILE CD1 C 11.265 0 1 842 95 95 ILE CG1 C 27.407 0 4 843 95 95 ILE CG2 C 17.879 0.003 4 844 95 95 ILE C C 178.404 0.002 1 845 95 95 ILE HA H 5.095 0.017 1 846 95 95 ILE HB H 1.845 0.012 1 847 95 95 ILE H H 8.187 0.003 1 848 95 95 ILE N N 123.384 0.04 1 849 95 95 ILE HD1 H 0.715 0.021 1 850 95 95 ILE HG12 H 1.522 0.015 1 851 95 95 ILE HG13 H 1.522 0.015 1 852 95 95 ILE HG2 H 0.741 0.019 1 853 96 96 ASP CA C 53.388 0.05 1 854 96 96 ASP CB C 42.319 0.112 1 855 96 96 ASP C C 172.932 0.128 1 856 96 96 ASP HA H 5.042 0.019 1 857 96 96 ASP HB2 H 2.89 0.041 1 858 96 96 ASP HB3 H 2.753 0.069 1 859 96 96 ASP H H 9.348 0 1 860 96 96 ASP N N 132.185 0.043 1 861 97 97 ASP CA C 53.252 0.088 1 862 97 97 ASP CB C 41.628 0.11 1 863 97 97 ASP C C 174.747 0.077 1 864 97 97 ASP HA H 5.018 0.02 1 865 97 97 ASP HB2 H 2.926 0.009 1 866 97 97 ASP HB3 H 2.029 0.013 1 867 97 97 ASP H H 8.719 0.018 1 868 97 97 ASP N N 126.099 0.132 1 869 98 98 ILE CA C 59.974 0.104 1 870 98 98 ILE CB C 40.264 0.112 1 871 98 98 ILE CD1 C 13.463 0.128 1 872 98 98 ILE CG1 C 26.643 0.102 1 873 98 98 ILE CG2 C 18.278 0.056 1 874 98 98 ILE C C 174.579 0.015 1 875 98 98 ILE HA H 4.118 0.005 1 876 98 98 ILE HB H 1.796 0.014 1 877 98 98 ILE HG12 H 0.905 0.01 1 878 98 98 ILE H H 9.102 0.002 1 879 98 98 ILE N N 128.341 0.024 1 880 98 98 ILE HD1 H 0.597 0.026 1 881 98 98 ILE HG2 H 0.298 0.008 1 882 99 99 THR CA C 60.227 0.088 1 883 99 99 THR CB C 70.791 0.105 1 884 99 99 THR CG2 C 21.314 0.094 1 885 99 99 THR C C 173.509 0.006 1 886 99 99 THR HA H 4.906 0.007 1 887 99 99 THR HB H 3.937 0.003 1 888 99 99 THR H H 8.023 0 1 889 99 99 THR N N 119.292 0.076 1 890 99 99 THR HG2 H 0.98 0.017 1 891 100 100 PHE CA C 54.747 0.091 1 892 100 100 PHE CB C 40.57 0.081 1 893 100 100 PHE C C 174.61 0.005 1 894 100 100 PHE HA H 4.983 0.01 1 895 100 100 PHE HB2 H 3.264 0.014 2 896 100 100 PHE HB3 H 3.015 0.031 2 897 100 100 PHE H H 7.903 0.001 1 898 100 100 PHE N N 121.124 0.033 1 899 101 101 THR CA C 64.474 0.104 1 900 101 101 THR CB C 68.935 0.085 1 901 101 101 THR CG2 C 22.647 0.057 1 902 101 101 THR C C 174.578 0.013 1 903 101 101 THR HA H 3.891 0.02 1 904 101 101 THR HB H 4.067 0.02 1 905 101 101 THR H H 8.441 0.001 1 906 101 101 THR N N 115.768 0.042 1 907 101 101 THR HG2 H 1.306 0.009 1 908 102 102 ALA CA C 52.97 0.188 1 909 102 102 ALA CB C 19.079 0.119 1 910 102 102 ALA C C 177.926 0.006 1 911 102 102 ALA HA H 4.539 0.019 1 912 102 102 ALA H H 8.337 0 1 913 102 102 ALA N N 127.861 0.045 1 914 102 102 ALA HB H 1.243 0.007 1 915 103 103 ARG CA C 53.41 0.061 1 916 103 103 ARG CB C 34.341 0.07 1 917 103 103 ARG C C 174.675 0.016 1 918 103 103 ARG HA H 4.709 0.028 1 919 103 103 ARG HB2 H 1.917 0.01 2 920 103 103 ARG HB3 H 1.667 0.019 2 921 103 103 ARG H H 8.745 0.001 1 922 103 103 ARG N N 119.005 0.017 1 923 104 104 THR CA C 62.153 0.099 1 924 104 104 THR CB C 69.089 0.083 1 925 104 104 THR CG2 C 21.227 0 1 926 104 104 THR C C 173.874 0.005 1 927 104 104 THR HA H 4.565 0.014 1 928 104 104 THR HB H 3.765 0.009 1 929 104 104 THR H H 8.279 0.001 1 930 104 104 THR N N 116.538 0.04 1 931 104 104 THR HG2 H 0.938 0.022 1 932 105 105 ALA CA C 52.084 0.089 1 933 105 105 ALA CB C 23.219 0.107 1 934 105 105 ALA C C 174.269 0.001 1 935 105 105 ALA HA H 4.297 0.012 1 936 105 105 ALA H H 9.399 0.001 1 937 105 105 ALA N N 128.042 0.036 1 938 105 105 ALA HB H 1.221 0.009 1 939 106 106 LYS CA C 56.139 0.084 1 940 106 106 LYS CB C 35.637 0.052 1 941 106 106 LYS C C 173.191 0.013 1 942 106 106 LYS HA H 4.54 0.019 1 943 106 106 LYS HB2 H 1.352 0.041 1 944 106 106 LYS H H 8.236 0.003 1 945 106 106 LYS N N 120.268 0.035 1 946 107 107 TYR CA C 54.605 0.058 1 947 107 107 TYR CB C 42.903 0.043 1 948 107 107 TYR C C 176.458 0 1 949 107 107 TYR HA H 5.949 0.023 1 950 107 107 TYR HB2 H 2.706 0.015 2 951 107 107 TYR HB3 H 2.367 0.015 2 952 107 107 TYR H H 8.135 0.001 1 953 107 107 TYR N N 113.442 0.074 1 954 108 108 VAL CA C 61.185 0.093 1 955 108 108 VAL CB C 34.086 0.074 1 956 108 108 VAL C C 173.558 0.012 1 957 108 108 VAL HA H 5.155 0.019 1 958 108 108 VAL HB H 1.967 0.009 1 959 108 108 VAL H H 8.07 0.002 1 960 108 108 VAL N N 119.703 0.035 1 961 109 109 ARG CA C 54.265 0.099 1 962 109 109 ARG CB C 38.293 0.082 1 963 109 109 ARG C C 174.925 0.001 1 964 109 109 ARG HA H 5.602 0.01 1 965 109 109 ARG HB2 H 1.09 0.015 2 966 109 109 ARG HB3 H 0.869 0.05 2 967 109 109 ARG H H 9.842 0.001 1 968 109 109 ARG N N 128.122 0.021 1 969 110 110 VAL CA C 61.472 0.07 1 970 110 110 VAL CB C 33.138 0.1 1 971 110 110 VAL CG1 C 20.109 0.009 1 972 110 110 VAL CG2 C 23.234 0.028 1 973 110 110 VAL C C 173.649 0.001 1 974 110 110 VAL HA H 4.812 0.021 1 975 110 110 VAL HB H 1.612 0.012 1 976 110 110 VAL H H 8.842 0.003 1 977 110 110 VAL N N 125.108 0.04 1 978 110 110 VAL HG1 H 0.684 0.007 2 979 110 110 VAL HG2 H 0.297 0.014 2 980 111 111 HIS CA C 55.985 0.084 1 981 111 111 HIS C C 173.563 0.011 1 982 111 111 HIS HA H 4.859 0.011 1 983 111 111 HIS HB2 H 1.66 0.004 1 984 111 111 HIS H H 8.992 0.002 1 985 111 111 HIS N N 130.747 0.042 1 986 112 112 GLY CA C 44.66 0.086 1 987 112 112 GLY C C 171.172 0 1 988 112 112 GLY HA2 H 4.87 0.011 2 989 112 112 GLY HA3 H 3.356 0.018 2 990 112 112 GLY H H 9.208 0 1 991 112 112 GLY N N 113.865 0.015 1 992 113 113 THR CA C 61.597 0.112 1 993 113 113 THR CB C 70.428 0.066 1 994 113 113 THR CG2 C 22.769 0 1 995 113 113 THR C C 175.039 0.025 1 996 113 113 THR HA H 4.463 0.009 1 997 113 113 THR HB H 4.179 0.01 1 998 113 113 THR H H 8.075 0.003 1 999 113 113 THR N N 108.769 0.043 1 1000 114 114 VAL CA C 61.492 0.08 1 1001 114 114 VAL CB C 35.135 0.061 1 1002 114 114 VAL CG1 C 20.989 0 1 1003 114 114 VAL C C 176.264 0.004 1 1004 114 114 VAL HA H 4.36 0.009 1 1005 114 114 VAL HB H 1.594 0.009 1 1006 114 114 VAL H H 7.372 0.001 1 1007 114 114 VAL N N 119.373 0.041 1 1008 114 114 VAL HG1 H 0.761 0.043 2 1009 114 114 VAL HG2 H 0.801 0.012 2 1010 115 115 ARG CA C 55.927 0.089 1 1011 115 115 ARG CB C 32.804 0.062 1 1012 115 115 ARG CG C 31.464 0.011 1 1013 115 115 ARG C C 176.905 0.009 1 1014 115 115 ARG H H 8.744 0.011 1 1015 115 115 ARG HA H 3.556 0.009 1 1016 115 115 ARG HB2 H 1.966 0.027 2 1017 115 115 ARG HB3 H 1.266 0.022 2 1018 115 115 ARG HG2 H 2.279 0.017 2 1019 115 115 ARG HG3 H 2.235 0.005 2 1020 115 115 ARG N N 128.637 0.049 1 1021 116 116 GLY CA C 43.595 0.087 1 1022 116 116 GLY C C 172.007 0.032 1 1023 116 116 GLY HA2 H 3.698 0.015 2 1024 116 116 GLY HA3 H 2.168 0.025 2 1025 116 116 GLY H H 7.658 0 1 1026 116 116 GLY N N 104.507 0.031 1 1027 117 117 THR CA C 59.856 0.087 1 1028 117 117 THR CB C 70.209 0.043 1 1029 117 117 THR CG2 C 22.065 0 1 1030 117 117 THR C C 173.033 0 1 1031 117 117 THR HA H 4.696 0.008 1 1032 117 117 THR HB H 4.043 0.015 1 1033 117 117 THR H H 6.925 0.001 1 1034 117 117 THR N N 109.59 0.027 1 1035 117 117 THR HG2 H 0.982 0.035 1 1036 118 118 PRO CA C 61.883 0.256 1 1037 118 118 PRO CB C 30.876 0.119 1 1038 118 118 PRO CD C 50.51 0.081 1 1039 118 118 PRO C C 175.833 0 1 1040 118 118 PRO HA H 4.191 0.011 1 1041 118 118 PRO HB2 H 1.846 0.012 2 1042 118 118 PRO HB3 H 1.194 0.006 2 1043 118 118 PRO HD2 H 2.869 0.01 2 1044 118 118 PRO HD3 H 3.392 0.023 2 1045 119 119 TYR CA C 56.432 0.074 1 1046 119 119 TYR CB C 35.277 0.091 1 1047 119 119 TYR C C 174.612 0 1 1048 119 119 TYR HA H 4.407 0.01 1 1049 119 119 TYR HB2 H 3.041 0.017 2 1050 119 119 TYR HB3 H 2.372 0.011 2 1051 119 119 TYR H H 7.144 0 1 1052 119 119 TYR N N 120.715 0.046 1 1053 120 120 GLY CA C 44.621 0.092 1 1054 120 120 GLY C C 168.878 0 1 1055 120 120 GLY H H 8.277 0.01 1 1056 120 120 GLY HA2 H 4.816 0.02 2 1057 120 120 GLY HA3 H 2.687 0.012 2 1058 120 120 GLY N N 116.695 0.109 1 1059 121 121 TYR CA C 56.115 0.152 1 1060 121 121 TYR CB C 41.256 0.17 1 1061 121 121 TYR C C 175.768 0.007 1 1062 121 121 TYR HA H 4.409 0.013 1 1063 121 121 TYR HB2 H 2.422 0.014 2 1064 121 121 TYR H H 7.562 0.001 1 1065 121 121 TYR N N 121.161 0.048 1 1066 122 122 SER CA C 55.92 0.178 1 1067 122 122 SER CB C 63.216 0.049 1 1068 122 122 SER C C 172.875 0.008 1 1069 122 122 SER HA H 4.617 0.013 1 1070 122 122 SER HB2 H 3.675 0.016 2 1071 122 122 SER HB3 H 3.135 0.011 2 1072 122 122 SER H H 8.781 0 1 1073 122 122 SER N N 112.696 0.076 1 1074 123 123 LEU CA C 53.204 0.086 1 1075 123 123 LEU CB C 47.472 0.031 1 1076 123 123 LEU CD1 C 26.373 0.039 2 1077 123 123 LEU CD2 C 25.238 0.113 2 1078 123 123 LEU CG C 26.664 0.036 1 1079 123 123 LEU C C 175.469 0.017 1 1080 123 123 LEU HA H 4.634 0.024 1 1081 123 123 LEU HB2 H 1.497 0.013 2 1082 123 123 LEU HB3 H 0.907 0.011 2 1083 123 123 LEU HG H 1.144 0.01 1 1084 123 123 LEU H H 7.514 0.002 1 1085 123 123 LEU N N 126.041 0.077 1 1086 123 123 LEU HD1 H 0.454 0.01 2 1087 123 123 LEU HD2 H -0.609 0.014 2 1088 124 124 TRP CA C 58.067 0.123 1 1089 124 124 TRP CB C 30.845 0.11 1 1090 124 124 TRP CD1 C 129.168 0.037 1 1091 124 124 TRP C C 178.393 0.004 1 1092 124 124 TRP CZ2 C 114.638 0.198 1 1093 124 124 TRP HA H 4.778 0.027 1 1094 124 124 TRP HB2 H 3.163 0.009 2 1095 124 124 TRP HB3 H 2.926 0.015 2 1096 124 124 TRP HD1 H 6.84 0.005 1 1097 124 124 TRP HE1 H 10.291 0.005 1 1098 124 124 TRP H H 8.807 0.002 1 1099 124 124 TRP HZ2 H 7.436 0.013 1 1100 124 124 TRP N N 122.342 0.059 1 1101 124 124 TRP NE1 N 129.243 0.027 1 1102 125 125 GLU CA C 54.973 0.136 1 1103 125 125 GLU CB C 38.347 0.083 1 1104 125 125 GLU C C 173.385 0.009 1 1105 125 125 GLU HA H 4.645 0.026 1 1106 125 125 GLU HB2 H 1.891 0.035 1 1107 125 125 GLU HB3 H 1.966 0.002 1 1108 125 125 GLU H H 7.367 0.001 1 1109 125 125 GLU N N 115.477 0.06 1 1110 126 126 PHE CA C 53.533 0.084 1 1111 126 126 PHE CB C 40.123 0.096 1 1112 126 126 PHE C C 172.95 0.01 1 1113 126 126 PHE HA H 4.859 0.019 1 1114 126 126 PHE HB2 H 2.645 0.019 2 1115 126 126 PHE HB3 H 2.186 0.015 2 1116 126 126 PHE H H 8.355 0 1 1117 126 126 PHE N N 126.946 0.073 1 1118 127 127 GLU CA C 53.647 0.135 1 1119 127 127 GLU CB C 33.264 0.058 1 1120 127 127 GLU C C 175.637 0.033 1 1121 127 127 GLU HA H 4.708 0.029 1 1122 127 127 GLU HB2 H 2.131 0.012 2 1123 127 127 GLU HB3 H 1.548 0.037 2 1124 127 127 GLU H H 9.36 0.002 1 1125 127 127 GLU N N 124.159 0.053 1 1126 128 128 VAL CA C 61.199 0.128 1 1127 128 128 VAL CB C 35.697 0.133 1 1128 128 128 VAL CG1 C 20.846 0.068 1 1129 128 128 VAL C C 172.011 0.002 1 1130 128 128 VAL HA H 4.856 0.028 1 1131 128 128 VAL HB H 1.511 0.043 1 1132 128 128 VAL H H 7.254 0.001 1 1133 128 128 VAL N N 119.897 0.069 1 1134 128 128 VAL HG1 H 0.679 0.022 1 1135 129 129 TYR CA C 56.202 0.07 1 1136 129 129 TYR CB C 43.677 0.147 1 1137 129 129 TYR C C 173.899 0.005 1 1138 129 129 TYR HA H 5.062 0.02 1 1139 129 129 TYR HB2 H 3.251 0.017 2 1140 129 129 TYR HB3 H 2.518 0.022 2 1141 129 129 TYR H H 9.254 0.002 1 1142 129 129 TYR N N 123.471 0.039 1 1143 130 130 GLY CA C 46.375 0.048 1 1144 130 130 GLY C C 179.236 0 1 1145 130 130 GLY HA2 H 4.105 0.013 2 1146 130 130 GLY HA3 H 3.767 0 2 1147 130 130 GLY H H 8.711 0.002 1 1148 130 130 GLY N N 114.537 0.073 1 stop_ save_