data_17420 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Chr148 from Cytophaga hutchinsonii. Northeast Structural Genomics Consortium Target Chr148 ; _BMRB_accession_number 17420 _BMRB_flat_file_name bmr17420.str _Entry_type original _Submission_date 2011-01-21 _Accession_date 2011-01-21 _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 Liu Yizhou . . 2 Lee Dan . . 3 Ciccosanti Colleen . . 4 Nair 'Lei MaoR' . . 5 Rost B. . . 6 Acton T.B. . . 7 Xiao R. . . 8 Everett J.K . . 9 Montelione G.T . . 10 Prestegard James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 626 "13C chemical shifts" 548 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-04 original author . stop_ _Original_release_date 2011-02-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Chr148 from Cytophaga hutchinsonii. Northeast Structural Genomics Consortium Target Chr148' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Yizhou . . 2 Lee Dan . . 3 Ciccosanti Colleen . . 4 Nair 'Lei MaoR' . . 5 Rost B . . 6 Acton T.B. . . 7 Xiao R. . . 8 Everett J.K . . 9 Montelione G.T . . 10 Prestegard James . . stop_ _Journal_abbreviation 'Not known' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Chr148 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Chr148 $Chr148 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_Chr148 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chr148 _Molecular_mass 16413.268 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; GNKITVEVTVYAAIEKVWKY WNEPAHIMKWCQASPEWHVP AAQNDLKAGGTFTTTMAAKD GSMSFDFGGVYDQVKTNDLI EYTIGDGRKVRIVFTHTGDT TNIVESFDPEETNPRELQQS GWQAILNSFKSYTENNLEHH HHHH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASN 3 LYS 4 ILE 5 THR 6 VAL 7 GLU 8 VAL 9 THR 10 VAL 11 TYR 12 ALA 13 ALA 14 ILE 15 GLU 16 LYS 17 VAL 18 TRP 19 LYS 20 TYR 21 TRP 22 ASN 23 GLU 24 PRO 25 ALA 26 HIS 27 ILE 28 MET 29 LYS 30 TRP 31 CYS 32 GLN 33 ALA 34 SER 35 PRO 36 GLU 37 TRP 38 HIS 39 VAL 40 PRO 41 ALA 42 ALA 43 GLN 44 ASN 45 ASP 46 LEU 47 LYS 48 ALA 49 GLY 50 GLY 51 THR 52 PHE 53 THR 54 THR 55 THR 56 MET 57 ALA 58 ALA 59 LYS 60 ASP 61 GLY 62 SER 63 MET 64 SER 65 PHE 66 ASP 67 PHE 68 GLY 69 GLY 70 VAL 71 TYR 72 ASP 73 GLN 74 VAL 75 LYS 76 THR 77 ASN 78 ASP 79 LEU 80 ILE 81 GLU 82 TYR 83 THR 84 ILE 85 GLY 86 ASP 87 GLY 88 ARG 89 LYS 90 VAL 91 ARG 92 ILE 93 VAL 94 PHE 95 THR 96 HIS 97 THR 98 GLY 99 ASP 100 THR 101 THR 102 ASN 103 ILE 104 VAL 105 GLU 106 SER 107 PHE 108 ASP 109 PRO 110 GLU 111 GLU 112 THR 113 ASN 114 PRO 115 ARG 116 GLU 117 LEU 118 GLN 119 GLN 120 SER 121 GLY 122 TRP 123 GLN 124 ALA 125 ILE 126 LEU 127 ASN 128 SER 129 PHE 130 LYS 131 SER 132 TYR 133 THR 134 GLU 135 ASN 136 ASN 137 LEU 138 GLU 139 HIS 140 HIS 141 HIS 142 HIS 143 HIS 144 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L8O "Solution Structure Of Chr148 From Cytophaga Hutchinsonii, Northeast Structural Genomics Consortium Target Chr148" 100.00 144 100.00 100.00 4.73e-103 GB ABG61021 "conserved hypothetical protein [Cytophaga hutchinsonii ATCC 33406]" 94.44 137 100.00 100.00 2.75e-96 REF WP_011587126 "activator of HSP90 ATPase [Cytophaga hutchinsonii]" 94.44 137 100.00 100.00 2.75e-96 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Chr148 'CFb group bacteria' 985 Bacteria . Cytophaga hutchinsonii 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 $Chr148 'recombinant technology' . Escherichia coli . 'pET 21C' 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 $Chr148 1 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_NH-Jmod_9 _Saveframe_category NMR_applied_experiment _Experiment_name NH-Jmod _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.3 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 $entry_citation $entry_citation water H 1 protons ppm 4.773 internal direct . . . 1 $entry_citation $entry_citation water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Chr148 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASN HA H 4.745 0.003 1 2 2 2 ASN HB2 H 2.763 0.001 2 3 2 2 ASN HB3 H 2.620 0.002 2 4 2 2 ASN C C 175.441 0.01 1 5 2 2 ASN CA C 52.968 0.042 1 6 3 3 LYS H H 8.214 0.004 1 7 3 3 LYS HA H 4.103 0.005 1 8 3 3 LYS HB2 H 1.495 0.005 2 9 3 3 LYS HB3 H 1.329 0.01 2 10 3 3 LYS HG2 H 1.359 0.01 2 11 3 3 LYS HG3 H 1.359 0.01 2 12 3 3 LYS HD2 H 1.347 0.01 2 13 3 3 LYS HD3 H 1.347 0.01 2 14 3 3 LYS HE2 H 2.814 0.021 2 15 3 3 LYS C C 177.213 0.01 1 16 3 3 LYS CA C 57.027 0.044 1 17 3 3 LYS CB C 33.620 0.016 1 18 3 3 LYS CG C 25.478 0.081 1 19 3 3 LYS CD C 29.105 0.031 1 20 3 3 LYS N N 120.596 0.015 1 21 4 4 ILE H H 8.136 0.004 1 22 4 4 ILE HA H 3.841 0.003 1 23 4 4 ILE HB H 0.013 0.004 1 24 4 4 ILE HG12 H 1.232 0.002 2 25 4 4 ILE HG13 H 0.678 0.002 2 26 4 4 ILE HG2 H 0.508 0.003 1 27 4 4 ILE HD1 H 0.667 0.005 1 28 4 4 ILE C C 173.940 0.01 1 29 4 4 ILE CA C 60.588 0.054 1 30 4 4 ILE CB C 37.820 0.073 1 31 4 4 ILE CG1 C 27.686 0.044 1 32 4 4 ILE CG2 C 18.505 0.063 1 33 4 4 ILE CD1 C 15.092 0.025 1 34 4 4 ILE N N 123.347 0.026 1 35 5 5 THR H H 8.089 0.004 1 36 5 5 THR HA H 5.380 0.003 1 37 5 5 THR HB H 3.698 0.003 1 38 5 5 THR HG2 H 0.994 0.006 1 39 5 5 THR C C 174.097 0.01 1 40 5 5 THR CA C 61.445 0.149 1 41 5 5 THR CB C 70.979 0.082 1 42 5 5 THR CG2 C 22.182 0.031 1 43 5 5 THR N N 121.494 0.025 1 44 6 6 VAL H H 9.248 0.005 1 45 6 6 VAL HA H 4.692 0.01 1 46 6 6 VAL HB H 2.289 0.004 1 47 6 6 VAL HG1 H 1.095 0.003 1 48 6 6 VAL HG2 H 1.218 0.005 1 49 6 6 VAL C C 173.181 0.01 1 50 6 6 VAL CA C 60.011 0.022 1 51 6 6 VAL CB C 34.896 0.053 1 52 6 6 VAL CG1 C 19.972 0.051 2 53 6 6 VAL CG2 C 24.780 0.107 2 54 6 6 VAL N N 120.387 0.034 1 55 7 7 GLU H H 8.122 0.003 1 56 7 7 GLU HA H 5.615 0.005 1 57 7 7 GLU HG3 H 2.053 0.01 2 58 7 7 GLU C C 175.691 0.01 1 59 7 7 GLU CA C 54.746 0.034 1 60 7 7 GLU CB C 34.516 0.100 1 61 7 7 GLU CG C 35.252 0.010 1 62 7 7 GLU N N 118.268 0.021 1 63 8 8 VAL H H 8.821 0.004 1 64 8 8 VAL HA H 4.588 0.002 1 65 8 8 VAL HB H 2.022 0.004 1 66 8 8 VAL HG1 H 0.929 0.001 1 67 8 8 VAL HG2 H 1.058 0.004 1 68 8 8 VAL C C 172.487 0.01 1 69 8 8 VAL CA C 61.238 0.083 1 70 8 8 VAL CB C 36.648 0.071 1 71 8 8 VAL CG2 C 22.016 0.106 2 72 8 8 VAL N N 119.158 0.017 1 73 9 9 THR H H 8.475 0.004 1 74 9 9 THR HA H 4.834 0.002 1 75 9 9 THR HB H 3.779 0.01 1 76 9 9 THR HG2 H 0.758 0.006 1 77 9 9 THR C C 172.242 0.01 1 78 9 9 THR CA C 62.731 0.098 1 79 9 9 THR CB C 70.248 0.038 1 80 9 9 THR CG2 C 21.457 0.032 1 81 9 9 THR N N 121.866 0.018 1 82 10 10 VAL H H 9.640 0.006 1 83 10 10 VAL HA H 4.243 0.004 1 84 10 10 VAL HB H 2.027 0.01 1 85 10 10 VAL HG1 H 0.928 0.01 1 86 10 10 VAL HG2 H 0.917 0.006 1 87 10 10 VAL C C 175.153 0.01 1 88 10 10 VAL CA C 60.161 0.030 1 89 10 10 VAL CB C 34.191 0.100 1 90 10 10 VAL CG1 C 21.924 0.107 2 91 10 10 VAL CG2 C 22.493 0.103 2 92 10 10 VAL N N 127.000 0.031 1 93 11 11 TYR H H 10.329 0.004 1 94 11 11 TYR HA H 4.844 0.01 1 95 11 11 TYR HB2 H 3.086 0.004 2 96 11 11 TYR HB3 H 2.595 0.001 2 97 11 11 TYR HD2 H 7.125 0.01 3 98 11 11 TYR HE2 H 6.746 0.01 3 99 11 11 TYR C C 174.748 0.01 1 100 11 11 TYR CA C 57.787 0.021 1 101 11 11 TYR CB C 34.854 0.055 1 102 11 11 TYR CE2 C 117.844 0.028 3 103 11 11 TYR N N 133.086 0.018 1 104 12 12 ALA H H 8.087 0.003 1 105 12 12 ALA HA H 4.324 0.004 1 106 12 12 ALA HB H 1.053 0.003 1 107 12 12 ALA C C 174.223 0.01 1 108 12 12 ALA CA C 51.234 0.113 1 109 12 12 ALA CB C 23.064 0.078 1 110 12 12 ALA N N 123.531 0.016 1 111 13 13 ALA H H 8.290 0.004 1 112 13 13 ALA HA H 4.277 0.004 1 113 13 13 ALA HB H 1.483 0.006 1 114 13 13 ALA C C 179.567 0.01 1 115 13 13 ALA CA C 51.445 0.093 1 116 13 13 ALA CB C 19.915 0.096 1 117 13 13 ALA N N 121.417 0.020 1 118 14 14 ILE H H 8.522 0.008 1 119 14 14 ILE HA H 4.059 0.007 1 120 14 14 ILE HB H 1.360 0.003 1 121 14 14 ILE HG12 H 0.859 0.009 1 122 14 14 ILE HG13 H 0.859 0.009 1 123 14 14 ILE HG2 H 0.296 0.004 1 124 14 14 ILE HD1 H 0.816 0.01 1 125 14 14 ILE C C 174.902 0.01 1 126 14 14 ILE CA C 61.088 0.152 1 127 14 14 ILE CB C 37.445 0.063 1 128 14 14 ILE CG1 C 29.454 0.071 1 129 14 14 ILE CG2 C 17.944 0.046 1 130 14 14 ILE CD1 C 15.180 0.040 1 131 14 14 ILE N N 121.967 0.017 1 132 15 15 GLU H H 8.649 0.005 1 133 15 15 GLU HA H 3.877 0.001 1 134 15 15 GLU HB2 H 1.871 0.01 2 135 15 15 GLU HB3 H 1.871 0.01 2 136 15 15 GLU HG2 H 2.299 0.01 2 137 15 15 GLU HG3 H 2.128 0.01 2 138 15 15 GLU C C 179.373 0.01 1 139 15 15 GLU CA C 60.488 0.047 1 140 15 15 GLU CB C 28.251 0.009 1 141 15 15 GLU CG C 36.977 0.044 1 142 15 15 GLU N N 120.557 0.018 1 143 16 16 LYS H H 6.926 0.006 1 144 16 16 LYS HA H 3.842 0.003 1 145 16 16 LYS HB2 H 1.739 0.01 2 146 16 16 LYS HB3 H 1.540 0.01 2 147 16 16 LYS HG2 H 0.875 0.01 2 148 16 16 LYS HG3 H 0.586 0.003 2 149 16 16 LYS C C 176.859 0.01 1 150 16 16 LYS CA C 58.647 0.030 1 151 16 16 LYS CB C 32.505 0.085 1 152 16 16 LYS CG C 24.529 0.142 1 153 16 16 LYS N N 119.167 0.010 1 154 17 17 VAL H H 7.857 0.007 1 155 17 17 VAL HA H 3.542 0.002 1 156 17 17 VAL HB H 2.227 0.01 1 157 17 17 VAL HG1 H 0.942 0.004 1 158 17 17 VAL HG2 H 1.218 0.005 1 159 17 17 VAL C C 176.729 0.01 1 160 17 17 VAL CA C 67.333 0.131 1 161 17 17 VAL CB C 31.760 0.047 1 162 17 17 VAL CG1 C 24.281 0.198 2 163 17 17 VAL CG2 C 21.572 0.104 2 164 17 17 VAL N N 118.316 0.019 1 165 18 18 TRP H H 9.432 0.005 1 166 18 18 TRP HA H 3.689 0.003 1 167 18 18 TRP HB2 H 3.018 0.003 2 168 18 18 TRP HB3 H 3.018 0.003 2 169 18 18 TRP HD1 H 7.137 0.003 1 170 18 18 TRP HE1 H 10.155 0.007 1 171 18 18 TRP HZ2 H 7.198 0.006 1 172 18 18 TRP HZ3 H 6.216 0.002 1 173 18 18 TRP HH2 H 6.955 0.006 1 174 18 18 TRP C C 178.378 0.01 1 175 18 18 TRP CA C 60.935 0.067 1 176 18 18 TRP CB C 29.430 0.049 1 177 18 18 TRP CD1 C 128.334 0.01 1 178 18 18 TRP CZ2 C 114.634 0.054 1 179 18 18 TRP CZ3 C 122.226 0.01 1 180 18 18 TRP CH2 C 124.636 0.01 1 181 18 18 TRP N N 118.599 0.032 1 182 18 18 TRP NE1 N 129.905 0.01 1 183 19 19 LYS H H 7.167 0.007 1 184 19 19 LYS HA H 4.288 0.01 1 185 19 19 LYS HG2 H 1.803 0.01 2 186 19 19 LYS HG3 H 1.528 0.01 2 187 19 19 LYS C C 177.868 0.01 1 188 19 19 LYS CA C 59.601 0.052 1 189 19 19 LYS CB C 32.874 0.061 1 190 19 19 LYS CG C 24.853 0.156 1 191 19 19 LYS N N 117.678 0.025 1 192 20 20 TYR H H 8.690 0.003 1 193 20 20 TYR HA H 4.482 0.006 1 194 20 20 TYR HB2 H 3.354 0.005 2 195 20 20 TYR HB3 H 3.044 0.01 2 196 20 20 TYR HD1 H 6.399 0.001 3 197 20 20 TYR HE1 H 5.344 0.006 3 198 20 20 TYR C C 177.687 0.01 1 199 20 20 TYR CA C 58.438 0.032 1 200 20 20 TYR CB C 36.917 0.132 1 201 20 20 TYR CD1 C 130.618 0.014 3 202 20 20 TYR CE1 C 128.880 0.01 3 203 20 20 TYR N N 118.877 0.022 1 204 21 21 TRP H H 9.097 0.003 1 205 21 21 TRP HA H 4.001 0.005 1 206 21 21 TRP HB2 H 3.043 0.010 2 207 21 21 TRP HB3 H 2.633 0.002 2 208 21 21 TRP HD1 H 6.366 0.006 1 209 21 21 TRP HE1 H 9.319 0.006 1 210 21 21 TRP HZ2 H 7.187 0.005 1 211 21 21 TRP HZ3 H 5.651 0.004 1 212 21 21 TRP HH2 H 6.689 0.017 1 213 21 21 TRP C C 174.868 0.01 1 214 21 21 TRP CA C 59.744 0.050 1 215 21 21 TRP CB C 29.439 0.035 1 216 21 21 TRP CD1 C 126.021 0.01 1 217 21 21 TRP CZ2 C 113.048 0.025 1 218 21 21 TRP CZ3 C 121.119 0.01 1 219 21 21 TRP CH2 C 122.913 0.039 1 220 21 21 TRP N N 118.289 0.022 1 221 21 21 TRP NE1 N 126.501 0.01 1 222 22 22 ASN H H 6.847 0.004 1 223 22 22 ASN HA H 4.566 0.01 1 224 22 22 ASN HB2 H 2.507 0.01 2 225 22 22 ASN HB3 H 2.251 0.001 2 226 22 22 ASN HD21 H 6.115 0.01 2 227 22 22 ASN HD22 H 3.114 0.01 2 228 22 22 ASN C C 177.081 0.01 1 229 22 22 ASN CA C 54.538 0.077 1 230 22 22 ASN CB C 42.789 0.077 1 231 22 22 ASN N N 107.768 0.039 1 232 22 22 ASN ND2 N 107.767 0.003 1 233 23 23 GLU H H 8.319 0.003 1 234 23 23 GLU CA C 54.838 0.01 1 235 23 23 GLU CB C 30.059 0.01 1 236 23 23 GLU N N 123.247 0.027 1 237 24 24 PRO HA H 3.853 0.005 1 238 24 24 PRO C C 175.391 0.01 1 239 24 24 PRO CA C 66.621 0.023 1 240 24 24 PRO CB C 32.501 0.153 1 241 24 24 PRO CG C 28.396 0.01 1 242 24 24 PRO CD C 51.427 0.01 1 243 25 25 ALA H H 8.714 0.004 1 244 25 25 ALA HA H 3.906 0.002 1 245 25 25 ALA HB H 1.107 0.004 1 246 25 25 ALA C C 179.684 0.01 1 247 25 25 ALA CA C 55.063 0.045 1 248 25 25 ALA CB C 18.487 0.090 1 249 25 25 ALA N N 115.991 0.019 1 250 26 26 HIS H H 7.418 0.003 1 251 26 26 HIS HA H 4.535 0.01 1 252 26 26 HIS HB2 H 3.644 0.003 2 253 26 26 HIS HB3 H 3.257 0.01 2 254 26 26 HIS C C 176.941 0.01 1 255 26 26 HIS CA C 58.887 0.025 1 256 26 26 HIS CB C 32.497 0.176 1 257 26 26 HIS N N 113.553 0.035 1 258 27 27 ILE H H 8.207 0.003 1 259 27 27 ILE HA H 1.921 0.004 1 260 27 27 ILE HB H 1.230 0.002 1 261 27 27 ILE HG12 H 1.315 0.007 2 262 27 27 ILE HG13 H 0.531 0.008 2 263 27 27 ILE HG2 H 0.084 0.011 1 264 27 27 ILE HD1 H 0.418 0.002 1 265 27 27 ILE C C 176.912 0.01 1 266 27 27 ILE CA C 65.508 0.072 1 267 27 27 ILE CB C 38.749 0.056 1 268 27 27 ILE CG1 C 28.941 0.079 1 269 27 27 ILE CG2 C 17.124 0.031 1 270 27 27 ILE CD1 C 13.552 0.01 1 271 27 27 ILE N N 124.022 0.026 1 272 28 28 MET H H 7.655 0.003 1 273 28 28 MET HA H 3.566 0.002 1 274 28 28 MET HB2 H 2.223 0.01 2 275 28 28 MET HB3 H 2.084 0.01 2 276 28 28 MET HE H 1.941 0.01 1 277 28 28 MET C C 175.717 0.01 1 278 28 28 MET CA C 57.950 0.044 1 279 28 28 MET CB C 33.990 0.007 1 280 28 28 MET CG C 33.106 0.01 1 281 28 28 MET CE C 16.521 0.01 1 282 28 28 MET N N 110.582 0.012 1 283 29 29 LYS H H 7.739 0.005 1 284 29 29 LYS HA H 4.336 0.01 1 285 29 29 LYS HG2 H 1.615 0.01 2 286 29 29 LYS HG3 H 1.391 0.01 2 287 29 29 LYS HD2 H 1.746 0.01 2 288 29 29 LYS HD3 H 1.746 0.01 2 289 29 29 LYS C C 177.875 0.01 1 290 29 29 LYS CA C 56.128 0.019 1 291 29 29 LYS CB C 34.019 0.042 1 292 29 29 LYS CG C 24.447 0.164 1 293 29 29 LYS CD C 28.523 0.006 1 294 29 29 LYS CE C 42.441 0.01 1 295 29 29 LYS N N 116.606 0.016 1 296 30 30 TRP H H 6.811 0.005 1 297 30 30 TRP HA H 4.721 0.01 1 298 30 30 TRP HB2 H 3.335 0.01 2 299 30 30 TRP HB3 H 2.412 0.01 2 300 30 30 TRP HD1 H 6.507 0.002 1 301 30 30 TRP HE1 H 10.131 0.01 1 302 30 30 TRP HE3 H 7.271 0.003 1 303 30 30 TRP HZ2 H 7.111 0.001 1 304 30 30 TRP HZ3 H 6.447 0.002 1 305 30 30 TRP HH2 H 5.221 0.002 1 306 30 30 TRP C C 177.536 0.01 1 307 30 30 TRP CA C 56.207 0.01 1 308 30 30 TRP CB C 31.939 0.009 1 309 30 30 TRP CD1 C 130.460 0.009 1 310 30 30 TRP CE3 C 119.957 0.036 1 311 30 30 TRP CZ2 C 115.656 0.042 1 312 30 30 TRP CZ3 C 122.030 0.033 1 313 30 30 TRP CH2 C 124.789 0.005 1 314 30 30 TRP N N 112.611 0.016 1 315 30 30 TRP NE1 N 128.218 0.01 1 316 31 31 CYS H H 7.305 0.004 1 317 31 31 CYS HA H 4.055 0.01 1 318 31 31 CYS C C 170.121 0.01 1 319 31 31 CYS CA C 60.526 0.039 1 320 31 31 CYS CB C 24.642 0.013 1 321 31 31 CYS N N 126.522 0.028 1 322 32 32 GLN H H 8.007 0.003 1 323 32 32 GLN HA H 4.397 0.002 1 324 32 32 GLN HG2 H 2.272 0.01 2 325 32 32 GLN HG3 H 2.039 0.01 2 326 32 32 GLN C C 175.231 0.01 1 327 32 32 GLN CA C 54.232 0.024 1 328 32 32 GLN CB C 29.706 0.211 1 329 32 32 GLN CG C 31.430 0.044 1 330 32 32 GLN N N 116.734 0.102 1 331 33 33 ALA H H 8.663 0.014 1 332 33 33 ALA HA H 3.971 0.011 1 333 33 33 ALA HB H 1.066 0.017 1 334 33 33 ALA C C 176.210 0.01 1 335 33 33 ALA CA C 52.363 0.095 1 336 33 33 ALA CB C 19.313 0.079 1 337 33 33 ALA N N 123.132 0.011 1 338 34 34 SER H H 7.398 0.005 1 339 34 34 SER HA H 4.899 0.009 1 340 34 34 SER HB2 H 4.110 0.001 2 341 34 34 SER HB3 H 3.619 0.003 2 342 34 34 SER CA C 55.177 0.033 1 343 34 34 SER CB C 64.585 0.049 1 344 34 34 SER N N 111.877 0.016 1 345 35 35 PRO HA H 4.670 0.01 1 346 35 35 PRO HG2 H 2.042 0.01 2 347 35 35 PRO HG3 H 2.042 0.01 2 348 35 35 PRO HD2 H 3.872 0.006 2 349 35 35 PRO HD3 H 3.872 0.006 2 350 35 35 PRO C C 176.568 0.01 1 351 35 35 PRO CA C 64.096 0.047 1 352 35 35 PRO CB C 31.850 0.01 1 353 35 35 PRO CG C 27.424 0.016 1 354 35 35 PRO CD C 51.156 0.050 1 355 36 36 GLU H H 8.157 0.003 1 356 36 36 GLU HA H 4.389 0.003 1 357 36 36 GLU HB2 H 2.221 0.01 2 358 36 36 GLU HB3 H 1.945 0.01 2 359 36 36 GLU HG2 H 2.268 0.01 2 360 36 36 GLU HG3 H 2.268 0.01 2 361 36 36 GLU C C 175.389 0.01 1 362 36 36 GLU CA C 56.747 0.009 1 363 36 36 GLU CB C 29.175 0.083 1 364 36 36 GLU CG C 36.862 0.01 1 365 36 36 GLU N N 115.186 0.020 1 366 37 37 TRP H H 8.177 0.011 1 367 37 37 TRP HA H 5.125 0.005 1 368 37 37 TRP HB2 H 3.406 0.002 2 369 37 37 TRP HB3 H 3.091 0.002 2 370 37 37 TRP HD1 H 7.085 0.001 1 371 37 37 TRP HE1 H 10.308 0.010 1 372 37 37 TRP HZ2 H 7.509 0.003 1 373 37 37 TRP HZ3 H 6.763 0.009 1 374 37 37 TRP HH2 H 7.074 0.002 1 375 37 37 TRP C C 173.121 0.01 1 376 37 37 TRP CA C 57.184 0.048 1 377 37 37 TRP CB C 32.709 0.087 1 378 37 37 TRP CD1 C 125.597 0.01 1 379 37 37 TRP CZ2 C 114.679 0.057 1 380 37 37 TRP CZ3 C 120.694 0.01 1 381 37 37 TRP CH2 C 124.054 0.048 1 382 37 37 TRP N N 123.569 0.021 1 383 37 37 TRP NE1 N 130.337 0.01 1 384 38 38 HIS H H 9.630 0.003 1 385 38 38 HIS HA H 5.051 0.006 1 386 38 38 HIS HB2 H 3.258 0.013 2 387 38 38 HIS HB3 H 2.957 0.007 2 388 38 38 HIS C C 173.714 0.01 1 389 38 38 HIS CA C 54.263 0.072 1 390 38 38 HIS CB C 33.356 0.100 1 391 38 38 HIS N N 115.814 0.023 1 392 39 39 VAL H H 8.113 0.002 1 393 39 39 VAL HA H 5.199 0.003 1 394 39 39 VAL HB H 2.041 0.01 1 395 39 39 VAL HG1 H 0.624 0.001 1 396 39 39 VAL HG2 H 0.660 0.003 1 397 39 39 VAL CA C 58.272 0.042 1 398 39 39 VAL CB C 32.944 0.01 1 399 39 39 VAL CG1 C 21.570 0.01 2 400 39 39 VAL CG2 C 23.217 0.047 2 401 39 39 VAL N N 121.440 0.050 1 402 40 40 PRO HA H 4.121 0.005 1 403 40 40 PRO HB2 H 1.738 0.007 2 404 40 40 PRO HB3 H 2.014 0.01 2 405 40 40 PRO HG2 H 1.540 0.01 2 406 40 40 PRO HG3 H 1.421 0.01 2 407 40 40 PRO HD2 H 3.773 0.001 2 408 40 40 PRO HD3 H 2.383 0.01 2 409 40 40 PRO C C 175.956 0.01 1 410 40 40 PRO CA C 63.165 0.037 1 411 40 40 PRO CB C 32.550 0.074 1 412 40 40 PRO CG C 26.613 0.057 1 413 40 40 PRO CD C 49.963 0.096 1 414 41 41 ALA H H 6.866 0.006 1 415 41 41 ALA HA H 4.433 0.002 1 416 41 41 ALA HB H 1.167 0.005 1 417 41 41 ALA C C 173.731 0.01 1 418 41 41 ALA CA C 52.307 0.090 1 419 41 41 ALA CB C 21.936 0.098 1 420 41 41 ALA N N 116.839 0.015 1 421 42 42 ALA H H 7.910 0.005 1 422 42 42 ALA HA H 4.960 0.006 1 423 42 42 ALA HB H 1.175 0.01 1 424 42 42 ALA C C 174.675 0.01 1 425 42 42 ALA CA C 52.137 0.070 1 426 42 42 ALA CB C 21.754 0.073 1 427 42 42 ALA N N 120.622 0.019 1 428 43 43 GLN H H 8.963 0.004 1 429 43 43 GLN HA H 4.572 0.01 1 430 43 43 GLN HB2 H 2.096 0.01 2 431 43 43 GLN HB3 H 1.906 0.01 2 432 43 43 GLN HG2 H 2.286 0.01 2 433 43 43 GLN HG3 H 2.286 0.01 2 434 43 43 GLN C C 175.375 0.01 1 435 43 43 GLN CA C 54.689 0.047 1 436 43 43 GLN CB C 32.301 0.039 1 437 43 43 GLN CG C 33.408 0.01 1 438 43 43 GLN N N 118.382 0.022 1 439 44 44 ASN H H 9.283 0.004 1 440 44 44 ASN HA H 5.124 0.002 1 441 44 44 ASN HB2 H 2.898 0.01 2 442 44 44 ASN HB3 H 2.515 0.01 2 443 44 44 ASN HD21 H 8.627 0.006 2 444 44 44 ASN HD22 H 6.191 0.003 2 445 44 44 ASN C C 172.131 0.01 1 446 44 44 ASN CA C 53.691 0.047 1 447 44 44 ASN CB C 40.471 0.031 1 448 44 44 ASN N N 122.736 0.010 1 449 44 44 ASN ND2 N 109.758 0.056 1 450 45 45 ASP H H 8.274 0.006 1 451 45 45 ASP HA H 4.833 0.01 1 452 45 45 ASP HB2 H 3.339 0.010 2 453 45 45 ASP HB3 H 2.625 0.016 2 454 45 45 ASP C C 174.148 0.01 1 455 45 45 ASP CA C 52.901 0.044 1 456 45 45 ASP CB C 40.205 0.095 1 457 45 45 ASP N N 128.812 0.025 1 458 46 46 LEU H H 7.700 0.007 1 459 46 46 LEU HA H 3.894 0.005 1 460 46 46 LEU HB2 H 1.905 0.002 2 461 46 46 LEU HB3 H 0.815 0.01 2 462 46 46 LEU HG H 1.204 0.001 1 463 46 46 LEU HD1 H 0.123 0.008 1 464 46 46 LEU HD2 H 0.668 0.003 1 465 46 46 LEU C C 174.426 0.01 1 466 46 46 LEU CA C 55.018 0.081 1 467 46 46 LEU CB C 41.099 0.064 1 468 46 46 LEU CG C 26.803 0.01 1 469 46 46 LEU CD1 C 22.520 0.091 2 470 46 46 LEU CD2 C 26.114 0.045 2 471 46 46 LEU N N 122.478 0.010 1 472 47 47 LYS H H 8.036 0.008 1 473 47 47 LYS HA H 4.285 0.01 1 474 47 47 LYS C C 175.127 0.01 1 475 47 47 LYS CA C 55.122 0.029 1 476 47 47 LYS CB C 33.864 0.076 1 477 47 47 LYS CG C 21.802 0.01 1 478 47 47 LYS N N 124.658 0.027 1 479 48 48 ALA H H 9.182 0.007 1 480 48 48 ALA HA H 3.851 0.006 1 481 48 48 ALA HB H 1.453 0.004 1 482 48 48 ALA C C 178.698 0.01 1 483 48 48 ALA CA C 54.840 0.106 1 484 48 48 ALA CB C 17.607 0.043 1 485 48 48 ALA N N 125.349 0.031 1 486 49 49 GLY H H 9.124 0.004 1 487 49 49 GLY HA2 H 3.717 0.001 1 488 49 49 GLY HA3 H 4.352 0.003 2 489 49 49 GLY C C 174.543 0.01 1 490 49 49 GLY CA C 45.686 0.050 1 491 49 49 GLY N N 113.498 0.020 1 492 50 50 GLY H H 8.948 0.003 1 493 50 50 GLY HA2 H 4.408 0.01 1 494 50 50 GLY HA3 H 4.499 0.01 2 495 50 50 GLY C C 172.146 0.01 1 496 50 50 GLY CA C 44.363 0.042 1 497 50 50 GLY N N 110.570 0.011 1 498 51 51 THR H H 8.357 0.004 1 499 51 51 THR HA H 5.206 0.006 1 500 51 51 THR HB H 4.054 0.002 1 501 51 51 THR HG2 H 1.097 0.01 1 502 51 51 THR C C 173.950 0.01 1 503 51 51 THR CA C 60.553 0.030 1 504 51 51 THR CB C 72.277 0.044 1 505 51 51 THR CG2 C 22.004 0.066 1 506 51 51 THR N N 111.412 0.029 1 507 52 52 PHE H H 7.817 0.003 1 508 52 52 PHE HA H 5.079 0.003 1 509 52 52 PHE HB2 H 3.228 0.007 2 510 52 52 PHE HB3 H 2.995 0.005 2 511 52 52 PHE HD1 H 6.295 0.002 3 512 52 52 PHE HE1 H 5.863 0.012 3 513 52 52 PHE C C 173.891 0.01 1 514 52 52 PHE CA C 56.136 0.065 1 515 52 52 PHE CB C 42.343 0.054 1 516 52 52 PHE CD1 C 132.031 0.056 3 517 52 52 PHE CE1 C 129.647 0.004 3 518 52 52 PHE N N 118.437 0.019 1 519 53 53 THR H H 8.295 0.004 1 520 53 53 THR HB H 3.762 0.003 1 521 53 53 THR HG2 H 0.903 0.002 1 522 53 53 THR C C 172.831 0.01 1 523 53 53 THR CA C 62.012 0.01 1 524 53 53 THR CB C 71.842 0.092 1 525 53 53 THR CG2 C 21.423 0.003 1 526 53 53 THR N N 115.320 0.017 1 527 54 54 THR H H 9.770 0.010 1 528 54 54 THR HA H 4.424 0.01 1 529 54 54 THR HB H 4.075 0.01 1 530 54 54 THR HG2 H 1.111 0.01 1 531 54 54 THR C C 173.225 0.01 1 532 54 54 THR CA C 62.043 0.040 1 533 54 54 THR CB C 70.856 0.038 1 534 54 54 THR CG2 C 23.842 0.01 1 535 54 54 THR N N 128.201 0.012 1 536 55 55 THR H H 8.610 0.003 1 537 55 55 THR HA H 4.742 0.01 1 538 55 55 THR HB H 3.757 0.002 1 539 55 55 THR HG2 H 0.985 0.01 1 540 55 55 THR C C 171.845 0.01 1 541 55 55 THR CA C 63.304 0.017 1 542 55 55 THR CB C 69.703 0.092 1 543 55 55 THR CG2 C 21.676 0.095 1 544 55 55 THR N N 126.561 0.046 1 545 56 56 MET H H 8.785 0.004 1 546 56 56 MET HA H 4.811 0.01 1 547 56 56 MET HG2 H 2.322 0.01 2 548 56 56 MET HG3 H 2.322 0.01 2 549 56 56 MET HE H 1.581 0.004 1 550 56 56 MET C C 174.029 0.01 1 551 56 56 MET CA C 54.354 0.001 1 552 56 56 MET CB C 33.939 0.065 1 553 56 56 MET CG C 32.844 0.01 1 554 56 56 MET CE C 17.716 0.039 1 555 56 56 MET N N 125.646 0.025 1 556 57 57 ALA H H 8.714 0.004 1 557 57 57 ALA HA H 4.768 0.01 1 558 57 57 ALA HB H 1.028 0.002 1 559 57 57 ALA C C 175.565 0.01 1 560 57 57 ALA CA C 50.563 0.116 1 561 57 57 ALA CB C 22.978 0.057 1 562 57 57 ALA N N 123.591 0.014 1 563 58 58 ALA H H 7.526 0.005 1 564 58 58 ALA HA H 3.172 0.008 1 565 58 58 ALA HB H 0.823 0.006 1 566 58 58 ALA C C 180.315 0.01 1 567 58 58 ALA CA C 51.584 0.123 1 568 58 58 ALA CB C 19.000 0.093 1 569 58 58 ALA N N 125.242 0.030 1 570 59 59 LYS H H 8.854 0.004 1 571 59 59 LYS HA H 3.413 0.004 1 572 59 59 LYS HB2 H 1.568 0.01 2 573 59 59 LYS HB3 H 1.405 0.01 2 574 59 59 LYS HG2 H 0.842 0.01 2 575 59 59 LYS HG3 H 0.593 0.01 2 576 59 59 LYS C C 176.880 0.01 1 577 59 59 LYS CA C 59.917 0.096 1 578 59 59 LYS CB C 32.157 0.033 1 579 59 59 LYS CG C 26.797 0.094 1 580 59 59 LYS CD C 29.515 0.01 1 581 59 59 LYS CE C 42.109 0.01 1 582 59 59 LYS N N 125.916 0.020 1 583 60 60 ASP H H 8.034 0.002 1 584 60 60 ASP HA H 4.313 0.002 1 585 60 60 ASP HB2 H 3.003 0.01 2 586 60 60 ASP HB3 H 2.468 0.001 2 587 60 60 ASP C C 177.617 0.01 1 588 60 60 ASP CA C 53.484 0.034 1 589 60 60 ASP CB C 39.530 0.029 1 590 60 60 ASP N N 115.610 0.066 1 591 61 61 GLY H H 7.816 0.004 1 592 61 61 GLY HA2 H 3.718 0.002 1 593 61 61 GLY HA3 H 4.059 0.001 2 594 61 61 GLY C C 176.067 0.01 1 595 61 61 GLY CA C 45.700 0.027 1 596 61 61 GLY N N 107.181 0.022 1 597 62 62 SER H H 8.253 0.005 1 598 62 62 SER HB2 H 3.768 0.01 2 599 62 62 SER HB3 H 3.768 0.01 2 600 62 62 SER C C 174.456 0.01 1 601 62 62 SER CA C 60.919 0.057 1 602 62 62 SER CB C 63.313 0.023 1 603 62 62 SER N N 115.018 0.025 1 604 63 63 MET H H 6.788 0.004 1 605 63 63 MET HA H 4.716 0.01 1 606 63 63 MET HB2 H 2.066 0.007 2 607 63 63 MET HB3 H 2.066 0.007 2 608 63 63 MET HG2 H 2.699 0.004 2 609 63 63 MET HG3 H 2.560 0.002 2 610 63 63 MET HE H 2.182 0.01 1 611 63 63 MET C C 174.025 0.01 1 612 63 63 MET CA C 55.379 0.123 1 613 63 63 MET CB C 35.958 0.020 1 614 63 63 MET CG C 32.124 0.01 1 615 63 63 MET CE C 17.197 0.048 1 616 63 63 MET N N 117.872 0.018 1 617 64 64 SER H H 8.295 0.004 1 618 64 64 SER HA H 5.168 0.007 1 619 64 64 SER HB2 H 3.641 0.003 2 620 64 64 SER HB3 H 3.641 0.003 2 621 64 64 SER C C 172.463 0.01 1 622 64 64 SER CA C 57.821 0.046 1 623 64 64 SER CB C 65.175 0.045 1 624 64 64 SER N N 117.090 0.010 1 625 65 65 PHE H H 9.266 0.002 1 626 65 65 PHE HA H 4.887 0.01 1 627 65 65 PHE HB2 H 3.240 0.004 2 628 65 65 PHE HB3 H 3.074 0.003 2 629 65 65 PHE HD1 H 7.099 0.001 3 630 65 65 PHE C C 171.975 0.01 1 631 65 65 PHE CA C 56.877 0.076 1 632 65 65 PHE CB C 41.510 0.058 1 633 65 65 PHE CD1 C 132.145 0.01 3 634 65 65 PHE N N 121.588 0.011 1 635 66 66 ASP H H 8.517 0.010 1 636 66 66 ASP HA H 5.142 0.006 1 637 66 66 ASP HB2 H 2.467 0.009 2 638 66 66 ASP HB3 H 2.203 0.007 2 639 66 66 ASP C C 175.124 0.01 1 640 66 66 ASP CA C 53.156 0.049 1 641 66 66 ASP CB C 41.366 0.046 1 642 66 66 ASP N N 120.590 0.018 1 643 67 67 PHE H H 9.036 0.007 1 644 67 67 PHE HB2 H 3.193 0.01 2 645 67 67 PHE HB3 H 3.003 0.004 2 646 67 67 PHE HD2 H 7.267 0.01 3 647 67 67 PHE C C 173.191 0.01 1 648 67 67 PHE CA C 56.618 0.041 1 649 67 67 PHE CB C 40.935 0.113 1 650 67 67 PHE CD2 C 131.637 0.01 3 651 67 67 PHE N N 128.317 0.050 1 652 68 68 GLY H H 7.424 0.005 1 653 68 68 GLY HA2 H 3.419 0.001 1 654 68 68 GLY HA3 H 3.598 0.01 2 655 68 68 GLY C C 171.281 0.01 1 656 68 68 GLY CA C 44.903 0.048 1 657 68 68 GLY N N 113.002 0.013 1 658 69 69 GLY H H 5.873 0.006 1 659 69 69 GLY HA2 H 3.248 0.001 1 660 69 69 GLY HA3 H 3.920 0.009 2 661 69 69 GLY C C 170.639 0.01 1 662 69 69 GLY CA C 45.320 0.072 1 663 69 69 GLY N N 103.758 0.020 1 664 70 70 VAL H H 7.961 0.005 1 665 70 70 VAL HA H 4.801 0.01 1 666 70 70 VAL HB H 1.758 0.003 1 667 70 70 VAL HG1 H 0.816 0.01 1 668 70 70 VAL HG2 H 0.861 0.010 1 669 70 70 VAL C C 177.382 0.01 1 670 70 70 VAL CA C 59.927 0.039 1 671 70 70 VAL CB C 35.144 0.123 1 672 70 70 VAL CG2 C 20.589 0.121 2 673 70 70 VAL N N 118.114 0.022 1 674 71 71 TYR H H 9.057 0.005 1 675 71 71 TYR HB2 H 3.502 0.002 2 676 71 71 TYR HB3 H 2.749 0.01 2 677 71 71 TYR HD2 H 7.281 0.001 3 678 71 71 TYR HE2 H 6.582 0.006 3 679 71 71 TYR HH H 9.918 0.005 1 680 71 71 TYR C C 176.931 0.01 1 681 71 71 TYR CA C 60.967 0.008 1 682 71 71 TYR CB C 39.006 0.052 1 683 71 71 TYR CD2 C 133.340 0.01 3 684 71 71 TYR CE2 C 118.249 0.051 3 685 71 71 TYR N N 125.819 0.023 1 686 72 72 ASP H H 9.911 0.004 1 687 72 72 ASP HA H 4.908 0.013 1 688 72 72 ASP HB2 H 2.843 0.002 2 689 72 72 ASP HB3 H 2.388 0.01 2 690 72 72 ASP C C 176.271 0.01 1 691 72 72 ASP CA C 56.329 0.014 1 692 72 72 ASP CB C 44.156 0.048 1 693 72 72 ASP N N 125.847 0.030 1 694 73 73 GLN H H 7.994 0.004 1 695 73 73 GLN HA H 4.647 0.011 1 696 73 73 GLN HB2 H 2.242 0.01 2 697 73 73 GLN HB3 H 2.242 0.01 2 698 73 73 GLN C C 173.460 0.01 1 699 73 73 GLN CA C 56.069 0.012 1 700 73 73 GLN CB C 32.724 0.009 1 701 73 73 GLN CG C 34.141 0.01 1 702 73 73 GLN N N 114.589 0.022 1 703 74 74 VAL H H 8.783 0.003 1 704 74 74 VAL HA H 4.626 0.002 1 705 74 74 VAL HB H 1.885 0.002 1 706 74 74 VAL HG1 H 0.502 0.003 1 707 74 74 VAL HG2 H 0.949 0.005 1 708 74 74 VAL C C 174.701 0.01 1 709 74 74 VAL CA C 62.422 0.014 1 710 74 74 VAL CB C 35.879 0.036 1 711 74 74 VAL CG1 C 20.885 0.046 2 712 74 74 VAL CG2 C 21.289 0.277 2 713 74 74 VAL N N 122.928 0.020 1 714 75 75 LYS H H 9.648 0.004 1 715 75 75 LYS HA H 4.812 0.004 1 716 75 75 LYS HG2 H 1.365 0.01 2 717 75 75 LYS HG3 H 1.365 0.01 2 718 75 75 LYS C C 174.929 0.01 1 719 75 75 LYS CA C 54.695 0.063 1 720 75 75 LYS CB C 33.850 0.017 1 721 75 75 LYS CG C 24.465 0.118 1 722 75 75 LYS CD C 29.189 0.01 1 723 75 75 LYS CE C 42.070 0.01 1 724 75 75 LYS N N 128.678 0.020 1 725 76 76 THR H H 8.378 0.002 1 726 76 76 THR HA H 2.732 0.005 1 727 76 76 THR HB H 3.442 0.002 1 728 76 76 THR HG2 H 0.396 0.005 1 729 76 76 THR C C 172.843 0.01 1 730 76 76 THR CA C 65.710 0.041 1 731 76 76 THR CB C 68.469 0.018 1 732 76 76 THR CG2 C 21.325 0.059 1 733 76 76 THR N N 122.397 0.026 1 734 77 77 ASN H H 3.143 0.003 1 735 77 77 ASN HA H 2.923 0.006 1 736 77 77 ASN HB2 H 2.935 0.010 2 737 77 77 ASN HB3 H 2.379 0.009 2 738 77 77 ASN HD21 H 6.917 0.007 2 739 77 77 ASN HD22 H 5.691 0.01 2 740 77 77 ASN C C 171.868 0.01 1 741 77 77 ASN CA C 55.206 0.061 1 742 77 77 ASN CB C 35.982 0.022 1 743 77 77 ASN N N 115.484 0.015 1 744 77 77 ASN ND2 N 105.700 0.054 1 745 78 78 ASP H H 7.550 0.008 1 746 78 78 ASP HA H 5.319 0.004 1 747 78 78 ASP HB2 H 2.524 0.01 2 748 78 78 ASP HB3 H 2.260 0.001 2 749 78 78 ASP C C 175.222 0.01 1 750 78 78 ASP CA C 56.491 0.048 1 751 78 78 ASP CB C 44.726 0.026 1 752 78 78 ASP N N 115.388 0.017 1 753 79 79 LEU H H 8.702 0.007 1 754 79 79 LEU HA H 5.752 0.002 1 755 79 79 LEU HB2 H 1.708 0.004 2 756 79 79 LEU HB3 H 1.592 0.008 2 757 79 79 LEU HG H 1.421 0.002 1 758 79 79 LEU HD1 H 0.808 0.001 1 759 79 79 LEU HD2 H 0.969 0.01 1 760 79 79 LEU C C 174.896 0.01 1 761 79 79 LEU CA C 55.171 0.040 1 762 79 79 LEU CB C 47.336 0.025 1 763 79 79 LEU CG C 27.855 0.019 1 764 79 79 LEU CD1 C 26.375 0.070 2 765 79 79 LEU CD2 C 23.837 0.126 2 766 79 79 LEU N N 120.893 0.036 1 767 80 80 ILE H H 9.439 0.005 1 768 80 80 ILE HA H 4.726 0.01 1 769 80 80 ILE HB H 1.905 0.007 1 770 80 80 ILE HG12 H 1.109 0.01 1 771 80 80 ILE HG13 H 1.109 0.01 1 772 80 80 ILE HG2 H 1.378 0.001 1 773 80 80 ILE HD1 H 0.690 0.004 1 774 80 80 ILE C C 174.264 0.01 1 775 80 80 ILE CA C 61.912 0.024 1 776 80 80 ILE CB C 43.475 0.039 1 777 80 80 ILE CG2 C 19.266 0.033 1 778 80 80 ILE CD1 C 15.131 0.064 1 779 80 80 ILE N N 125.666 0.025 1 780 81 81 GLU H H 9.158 0.003 1 781 81 81 GLU HA H 5.722 0.003 1 782 81 81 GLU HB2 H 2.390 0.012 2 783 81 81 GLU HB3 H 2.127 0.002 2 784 81 81 GLU HG2 H 2.378 0.01 2 785 81 81 GLU HG3 H 2.378 0.01 2 786 81 81 GLU C C 176.739 0.01 1 787 81 81 GLU CA C 54.740 0.054 1 788 81 81 GLU CB C 34.537 0.065 1 789 81 81 GLU CG C 37.608 0.005 1 790 81 81 GLU N N 125.750 0.024 1 791 82 82 TYR H H 9.227 0.008 1 792 82 82 TYR HA H 5.540 0.002 1 793 82 82 TYR HB2 H 2.983 0.01 2 794 82 82 TYR HB3 H 2.773 0.003 2 795 82 82 TYR HD2 H 6.731 0.01 3 796 82 82 TYR HE2 H 6.826 0.003 3 797 82 82 TYR C C 172.480 0.01 1 798 82 82 TYR CA C 56.854 0.056 1 799 82 82 TYR CB C 42.408 0.021 1 800 82 82 TYR CD2 C 132.970 0.01 3 801 82 82 TYR CE2 C 119.272 0.01 3 802 82 82 TYR N N 121.488 0.037 1 803 83 83 THR H H 8.613 0.004 1 804 83 83 THR HA H 5.130 0.001 1 805 83 83 THR HB H 4.061 0.001 1 806 83 83 THR HG2 H 1.127 0.162 1 807 83 83 THR C C 175.572 0.01 1 808 83 83 THR CA C 62.206 0.142 1 809 83 83 THR CB C 70.809 0.043 1 810 83 83 THR CG2 C 21.320 0.838 1 811 83 83 THR N N 116.410 0.021 1 812 84 84 ILE H H 9.821 0.006 1 813 84 84 ILE HA H 4.320 0.010 1 814 84 84 ILE HB H 2.183 0.012 1 815 84 84 ILE HG12 H 2.099 0.01 2 816 84 84 ILE HG13 H 1.244 0.01 2 817 84 84 ILE HG2 H 1.269 0.001 1 818 84 84 ILE HD1 H 1.236 0.01 1 819 84 84 ILE C C 177.382 0.01 1 820 84 84 ILE CA C 62.359 0.044 1 821 84 84 ILE CB C 38.683 0.058 1 822 84 84 ILE CG1 C 29.918 0.059 1 823 84 84 ILE CG2 C 19.117 0.057 1 824 84 84 ILE CD1 C 13.576 0.01 1 825 84 84 ILE N N 131.746 0.035 1 826 85 85 GLY H H 8.370 0.003 1 827 85 85 GLY HA2 H 3.923 0.01 2 828 85 85 GLY HA3 H 3.923 0.01 2 829 85 85 GLY C C 173.820 0.01 1 830 85 85 GLY CA C 47.739 0.002 1 831 85 85 GLY N N 112.873 0.045 1 832 86 86 ASP H H 7.413 0.006 1 833 86 86 ASP HA H 4.593 0.01 1 834 86 86 ASP HB2 H 3.122 0.001 2 835 86 86 ASP HB3 H 2.638 0.001 2 836 86 86 ASP C C 177.490 0.01 1 837 86 86 ASP CA C 53.463 0.026 1 838 86 86 ASP CB C 40.419 0.015 1 839 86 86 ASP N N 118.290 0.016 1 840 87 87 GLY H H 8.746 0.003 1 841 87 87 GLY HA2 H 3.552 0.005 1 842 87 87 GLY HA3 H 4.366 0.01 2 843 87 87 GLY C C 174.892 0.01 1 844 87 87 GLY CA C 45.053 0.038 1 845 87 87 GLY N N 109.483 0.022 1 846 88 88 ARG H H 7.941 0.005 1 847 88 88 ARG HA H 4.282 0.01 1 848 88 88 ARG C C 174.919 0.01 1 849 88 88 ARG CA C 58.115 0.024 1 850 88 88 ARG CB C 31.757 0.071 1 851 88 88 ARG CG C 28.752 0.01 1 852 88 88 ARG CD C 43.644 0.01 1 853 88 88 ARG N N 121.765 0.014 1 854 89 89 LYS H H 9.140 0.006 1 855 89 89 LYS HA H 5.070 0.01 1 856 89 89 LYS HB2 H 1.808 0.01 2 857 89 89 LYS HB3 H 1.691 0.01 2 858 89 89 LYS HG2 H 1.609 0.01 2 859 89 89 LYS HG3 H 1.518 0.01 2 860 89 89 LYS HD2 H 1.690 0.01 2 861 89 89 LYS HD3 H 1.690 0.01 2 862 89 89 LYS C C 176.730 0.01 1 863 89 89 LYS CA C 55.475 0.010 1 864 89 89 LYS CB C 34.842 0.036 1 865 89 89 LYS CG C 25.206 0.132 1 866 89 89 LYS CD C 28.643 0.042 1 867 89 89 LYS CE C 42.416 0.01 1 868 89 89 LYS N N 121.952 0.044 1 869 90 90 VAL H H 8.610 0.003 1 870 90 90 VAL HA H 4.600 0.002 1 871 90 90 VAL HB H 0.328 0.007 1 872 90 90 VAL HG1 H 0.842 0.011 1 873 90 90 VAL HG2 H 0.972 0.017 1 874 90 90 VAL C C 174.381 0.01 1 875 90 90 VAL CA C 61.523 0.01 1 876 90 90 VAL CB C 34.530 0.104 1 877 90 90 VAL N N 121.338 0.021 1 878 91 91 ARG H H 8.848 0.003 1 879 91 91 ARG HA H 5.120 0.004 1 880 91 91 ARG C C 174.057 0.01 1 881 91 91 ARG CA C 55.116 0.046 1 882 91 91 ARG CB C 33.915 0.036 1 883 91 91 ARG CG C 28.682 0.01 1 884 91 91 ARG CD C 43.482 0.01 1 885 91 91 ARG N N 127.674 0.052 1 886 92 92 ILE H H 9.848 0.005 1 887 92 92 ILE HA H 4.735 0.01 1 888 92 92 ILE HB H 1.782 0.01 1 889 92 92 ILE HG12 H 1.594 0.01 2 890 92 92 ILE HG13 H 0.903 0.01 2 891 92 92 ILE HG2 H -0.198 0.007 1 892 92 92 ILE HD1 H 1.229 0.004 1 893 92 92 ILE C C 174.062 0.01 1 894 92 92 ILE CA C 61.163 0.058 1 895 92 92 ILE CB C 39.839 0.035 1 896 92 92 ILE CG1 C 28.006 0.060 1 897 92 92 ILE CG2 C 20.419 0.047 1 898 92 92 ILE CD1 C 16.034 0.041 1 899 92 92 ILE N N 128.680 0.025 1 900 93 93 VAL H H 8.679 0.003 1 901 93 93 VAL HA H 4.626 0.01 1 902 93 93 VAL HB H 1.830 0.004 1 903 93 93 VAL HG2 H 0.912 0.012 1 904 93 93 VAL C C 175.425 0.01 1 905 93 93 VAL CA C 61.398 0.071 1 906 93 93 VAL CB C 34.364 0.061 1 907 93 93 VAL N N 125.847 0.019 1 908 94 94 PHE H H 8.810 0.013 1 909 94 94 PHE HA H 5.201 0.002 1 910 94 94 PHE HB2 H 3.188 0.006 2 911 94 94 PHE HB3 H 2.475 0.005 2 912 94 94 PHE HD1 H 6.783 0.004 3 913 94 94 PHE C C 175.730 0.01 1 914 94 94 PHE CA C 56.207 0.052 1 915 94 94 PHE CB C 40.890 0.038 1 916 94 94 PHE CD1 C 131.431 0.164 3 917 94 94 PHE N N 127.810 0.027 1 918 95 95 THR H H 9.262 0.003 1 919 95 95 THR HB H 4.133 0.002 1 920 95 95 THR HG2 H 1.161 0.01 1 921 95 95 THR C C 173.774 0.01 1 922 95 95 THR CA C 60.856 0.025 1 923 95 95 THR CB C 71.291 0.048 1 924 95 95 THR N N 116.491 0.017 1 925 96 96 HIS H H 8.873 0.005 1 926 96 96 HIS HA H 5.606 0.012 1 927 96 96 HIS HB2 H 3.455 0.003 2 928 96 96 HIS HB3 H 3.190 0.004 2 929 96 96 HIS C C 173.940 0.01 1 930 96 96 HIS CA C 54.692 0.099 1 931 96 96 HIS CB C 32.431 0.125 1 932 96 96 HIS N N 120.986 0.037 1 933 97 97 THR H H 8.346 0.005 1 934 97 97 THR HA H 4.484 0.002 1 935 97 97 THR HB H 4.216 0.001 1 936 97 97 THR HG2 H 1.121 0.005 1 937 97 97 THR CA C 60.716 0.040 1 938 97 97 THR CB C 70.306 0.076 1 939 97 97 THR CG2 C 20.679 0.050 1 940 97 97 THR N N 116.340 0.028 1 941 98 98 GLY HA2 H 3.830 0.01 1 942 98 98 GLY HA3 H 3.983 0.01 2 943 98 98 GLY C C 174.863 0.01 1 944 98 98 GLY CA C 47.419 0.01 1 945 99 99 ASP H H 8.508 0.005 1 946 99 99 ASP HA H 4.689 0.01 1 947 99 99 ASP HB2 H 2.789 0.001 2 948 99 99 ASP HB3 H 2.608 0.005 2 949 99 99 ASP C C 174.182 0.01 1 950 99 99 ASP CA C 53.986 0.164 1 951 99 99 ASP CB C 41.093 0.015 1 952 99 99 ASP N N 124.741 0.023 1 953 100 100 THR H H 7.611 0.003 1 954 100 100 THR HB H 3.907 0.01 1 955 100 100 THR HG2 H 0.863 0.012 1 956 100 100 THR C C 173.852 0.01 1 957 100 100 THR CA C 61.889 0.020 1 958 100 100 THR CB C 72.079 0.072 1 959 100 100 THR CG2 C 22.193 0.036 1 960 100 100 THR N N 111.060 0.015 1 961 101 101 THR H H 9.263 0.003 1 962 101 101 THR HA H 5.064 0.01 1 963 101 101 THR HB H 3.933 0.001 1 964 101 101 THR HG2 H 1.311 0.009 1 965 101 101 THR C C 172.258 0.01 1 966 101 101 THR CA C 62.819 0.060 1 967 101 101 THR CB C 71.716 0.083 1 968 101 101 THR CG2 C 22.942 0.097 1 969 101 101 THR N N 121.305 0.045 1 970 102 102 ASN H H 9.573 0.010 1 971 102 102 ASN HA H 5.353 0.006 1 972 102 102 ASN HB2 H 2.629 0.010 2 973 102 102 ASN HB3 H 2.629 0.010 2 974 102 102 ASN C C 172.865 0.01 1 975 102 102 ASN CA C 52.417 0.038 1 976 102 102 ASN CB C 41.719 0.026 1 977 102 102 ASN N N 127.218 0.016 1 978 103 103 ILE H H 8.843 0.004 1 979 103 103 ILE HA H 4.233 0.002 1 980 103 103 ILE HB H 1.364 0.01 1 981 103 103 ILE HG12 H 1.272 0.01 2 982 103 103 ILE HG13 H 0.313 0.01 2 983 103 103 ILE HG2 H -0.308 0.006 1 984 103 103 ILE HD1 H 0.414 0.004 1 985 103 103 ILE C C 174.369 0.01 1 986 103 103 ILE CA C 60.849 0.008 1 987 103 103 ILE CB C 40.468 0.024 1 988 103 103 ILE CG1 C 26.791 0.093 1 989 103 103 ILE CG2 C 16.414 0.057 1 990 103 103 ILE CD1 C 15.014 0.059 1 991 103 103 ILE N N 124.895 0.018 1 992 104 104 VAL H H 8.191 0.004 1 993 104 104 VAL HA H 4.473 0.01 1 994 104 104 VAL HB H 1.743 0.003 1 995 104 104 VAL HG1 H 0.777 0.01 1 996 104 104 VAL HG2 H 0.801 0.007 1 997 104 104 VAL C C 175.063 0.01 1 998 104 104 VAL CA C 61.412 0.082 1 999 104 104 VAL CB C 34.084 0.051 1 1000 104 104 VAL CG1 C 21.636 0.01 2 1001 104 104 VAL CG2 C 21.342 0.01 2 1002 104 104 VAL N N 125.673 0.041 1 1003 105 105 GLU H H 9.310 0.004 1 1004 105 105 GLU HA H 5.418 0.003 1 1005 105 105 GLU C C 173.342 0.01 1 1006 105 105 GLU CA C 53.829 0.037 1 1007 105 105 GLU CB C 32.301 0.002 1 1008 105 105 GLU CG C 34.095 0.01 1 1009 105 105 GLU N N 129.176 0.032 1 1010 106 106 SER H H 9.307 0.008 1 1011 106 106 SER HA H 5.901 0.002 1 1012 106 106 SER HB2 H 3.564 0.018 2 1013 106 106 SER HB3 H 3.494 0.002 2 1014 106 106 SER C C 173.696 0.01 1 1015 106 106 SER CA C 55.815 0.068 1 1016 106 106 SER CB C 65.542 0.048 1 1017 106 106 SER N N 120.356 0.027 1 1018 107 107 PHE H H 9.040 0.009 1 1019 107 107 PHE HA H 5.603 0.01 1 1020 107 107 PHE HB2 H 2.437 0.002 2 1021 107 107 PHE HB3 H 2.437 0.002 2 1022 107 107 PHE HD2 H 6.236 0.005 3 1023 107 107 PHE C C 173.543 0.01 1 1024 107 107 PHE CA C 54.313 0.027 1 1025 107 107 PHE CB C 44.123 0.021 1 1026 107 107 PHE CD2 C 131.909 0.065 3 1027 107 107 PHE N N 121.038 0.050 1 1028 108 108 ASP H H 7.864 0.008 1 1029 108 108 ASP CA C 52.317 0.01 1 1030 108 108 ASP CB C 41.382 0.01 1 1031 108 108 ASP N N 121.591 0.026 1 1032 109 109 PRO HA H 4.604 0.01 1 1033 109 109 PRO HG2 H 1.984 0.01 2 1034 109 109 PRO HG3 H 1.811 0.003 2 1035 109 109 PRO HD2 H 3.771 0.012 2 1036 109 109 PRO HD3 H 3.771 0.012 2 1037 109 109 PRO C C 177.223 0.01 1 1038 109 109 PRO CA C 62.296 0.01 1 1039 109 109 PRO CB C 31.898 0.01 1 1040 109 109 PRO CG C 27.067 0.067 1 1041 109 109 PRO CD C 51.008 0.001 1 1042 110 110 GLU H H 9.362 0.004 1 1043 110 110 GLU HA H 4.587 0.01 1 1044 110 110 GLU HB2 H 2.175 0.01 2 1045 110 110 GLU HB3 H 2.016 0.01 2 1046 110 110 GLU C C 178.493 0.01 1 1047 110 110 GLU CA C 55.459 0.01 1 1048 110 110 GLU CB C 30.097 0.085 1 1049 110 110 GLU CG C 35.234 0.01 1 1050 110 110 GLU N N 119.630 0.015 1 1051 111 111 GLU H H 8.930 0.004 1 1052 111 111 GLU HA H 4.316 0.008 1 1053 111 111 GLU HB2 H 1.921 0.009 2 1054 111 111 GLU HB3 H 1.921 0.009 2 1055 111 111 GLU HG2 H 2.758 0.01 2 1056 111 111 GLU HG3 H 2.501 0.01 2 1057 111 111 GLU C C 177.424 0.01 1 1058 111 111 GLU CA C 57.864 0.071 1 1059 111 111 GLU CB C 30.267 0.104 1 1060 111 111 GLU CG C 36.687 0.149 1 1061 111 111 GLU N N 120.339 0.037 1 1062 112 112 THR H H 8.332 0.008 1 1063 112 112 THR HA H 4.156 0.001 1 1064 112 112 THR HB H 4.239 0.001 1 1065 112 112 THR HG2 H 1.152 0.003 1 1066 112 112 THR C C 174.313 0.01 1 1067 112 112 THR CA C 63.725 0.061 1 1068 112 112 THR CB C 69.337 0.055 1 1069 112 112 THR CG2 C 22.105 0.023 1 1070 112 112 THR N N 112.287 0.017 1 1071 113 113 ASN H H 8.316 0.006 1 1072 113 113 ASN HA H 5.173 0.009 1 1073 113 113 ASN HB2 H 2.672 0.01 2 1074 113 113 ASN HB3 H 2.439 0.01 2 1075 113 113 ASN CA C 51.378 0.064 1 1076 113 113 ASN N N 120.568 0.017 1 1077 114 114 PRO HA H 4.465 0.013 1 1078 114 114 PRO HB2 H 2.611 0.004 2 1079 114 114 PRO HB3 H 2.611 0.004 2 1080 114 114 PRO HG2 H 2.220 0.01 2 1081 114 114 PRO HG3 H 2.135 0.005 2 1082 114 114 PRO HD2 H 4.050 0.011 2 1083 114 114 PRO HD3 H 3.629 0.004 2 1084 114 114 PRO C C 178.148 0.01 1 1085 114 114 PRO CA C 63.471 0.075 1 1086 114 114 PRO CB C 32.804 0.045 1 1087 114 114 PRO CG C 27.870 0.010 1 1088 114 114 PRO CD C 51.044 0.066 1 1089 115 115 ARG H H 9.135 0.004 1 1090 115 115 ARG HA H 3.757 0.003 1 1091 115 115 ARG HB2 H 1.835 0.01 2 1092 115 115 ARG HB3 H 1.835 0.01 2 1093 115 115 ARG C C 178.354 0.01 1 1094 115 115 ARG CA C 60.695 0.037 1 1095 115 115 ARG CB C 30.596 0.089 1 1096 115 115 ARG CG C 28.863 0.01 1 1097 115 115 ARG CD C 43.232 0.01 1 1098 115 115 ARG N N 126.303 0.026 1 1099 116 116 GLU H H 9.636 0.004 1 1100 116 116 GLU HA H 4.106 0.005 1 1101 116 116 GLU HB2 H 2.050 0.004 2 1102 116 116 GLU HB3 H 2.050 0.004 2 1103 116 116 GLU C C 178.884 0.01 1 1104 116 116 GLU CA C 60.145 0.107 1 1105 116 116 GLU CB C 28.544 0.011 1 1106 116 116 GLU CG C 36.579 0.01 1 1107 116 116 GLU N N 117.459 0.014 1 1108 117 117 LEU H H 6.821 0.003 1 1109 117 117 LEU HA H 4.318 0.004 1 1110 117 117 LEU HB2 H 1.725 0.01 2 1111 117 117 LEU HB3 H 1.725 0.01 2 1112 117 117 LEU HG H 1.648 0.01 1 1113 117 117 LEU HD1 H 0.895 0.016 1 1114 117 117 LEU HD2 H 0.930 0.002 1 1115 117 117 LEU C C 180.096 0.01 1 1116 117 117 LEU CA C 57.141 0.022 1 1117 117 117 LEU CB C 42.153 0.051 1 1118 117 117 LEU CG C 27.307 0.035 1 1119 117 117 LEU CD1 C 24.246 0.01 2 1120 117 117 LEU CD2 C 24.227 0.078 2 1121 117 117 LEU N N 119.695 0.020 1 1122 118 118 GLN H H 7.574 0.006 1 1123 118 118 GLN HA H 4.386 0.01 1 1124 118 118 GLN HG2 H 2.433 0.01 2 1125 118 118 GLN HG3 H 2.433 0.01 2 1126 118 118 GLN C C 177.777 0.01 1 1127 118 118 GLN CA C 59.494 0.027 1 1128 118 118 GLN CB C 29.978 0.032 1 1129 118 118 GLN CG C 35.570 0.01 1 1130 118 118 GLN N N 119.927 0.048 1 1131 119 119 GLN H H 8.774 0.004 1 1132 119 119 GLN HA H 3.860 0.01 1 1133 119 119 GLN HB2 H 2.264 0.01 2 1134 119 119 GLN HB3 H 2.086 0.01 2 1135 119 119 GLN C C 177.195 0.01 1 1136 119 119 GLN CA C 60.713 0.029 1 1137 119 119 GLN CB C 28.531 0.058 1 1138 119 119 GLN CG C 33.700 0.01 1 1139 119 119 GLN N N 119.254 0.027 1 1140 120 120 SER H H 8.143 0.005 1 1141 120 120 SER HA H 4.308 0.01 1 1142 120 120 SER HB2 H 4.024 0.001 2 1143 120 120 SER HB3 H 4.024 0.001 2 1144 120 120 SER C C 177.897 0.01 1 1145 120 120 SER CA C 61.802 0.041 1 1146 120 120 SER CB C 62.759 0.073 1 1147 120 120 SER N N 112.096 0.016 1 1148 121 121 GLY H H 8.230 0.004 1 1149 121 121 GLY HA2 H 3.929 0.01 2 1150 121 121 GLY HA3 H 3.929 0.01 2 1151 121 121 GLY C C 175.674 0.01 1 1152 121 121 GLY CA C 47.585 0.007 1 1153 121 121 GLY N N 111.378 0.052 1 1154 122 122 TRP H H 8.490 0.007 1 1155 122 122 TRP HA H 4.090 0.007 1 1156 122 122 TRP HB2 H 3.055 0.009 2 1157 122 122 TRP HB3 H 3.055 0.009 2 1158 122 122 TRP HD1 H 7.428 0.002 1 1159 122 122 TRP HE1 H 9.806 0.01 1 1160 122 122 TRP HZ2 H 6.874 0.01 1 1161 122 122 TRP C C 180.156 0.01 1 1162 122 122 TRP CA C 61.967 0.127 1 1163 122 122 TRP CB C 28.124 0.051 1 1164 122 122 TRP CD1 C 127.650 0.01 1 1165 122 122 TRP CZ2 C 113.296 0.01 1 1166 122 122 TRP N N 121.520 0.036 1 1167 122 122 TRP NE1 N 129.891 0.01 1 1168 123 123 GLN H H 8.926 0.004 1 1169 123 123 GLN HA H 3.934 0.002 1 1170 123 123 GLN HB2 H 2.547 0.003 2 1171 123 123 GLN HB3 H 2.274 0.014 2 1172 123 123 GLN C C 177.498 0.01 1 1173 123 123 GLN CA C 58.612 0.027 1 1174 123 123 GLN CB C 29.452 0.051 1 1175 123 123 GLN CG C 34.158 0.01 1 1176 123 123 GLN N N 120.843 0.025 1 1177 124 124 ALA H H 8.342 0.004 1 1178 124 124 ALA HA H 4.237 0.01 1 1179 124 124 ALA HB H 1.739 0.004 1 1180 124 124 ALA C C 181.496 0.01 1 1181 124 124 ALA CA C 55.627 0.068 1 1182 124 124 ALA CB C 18.251 0.070 1 1183 124 124 ALA N N 122.100 0.015 1 1184 125 125 ILE H H 7.551 0.004 1 1185 125 125 ILE HA H 3.816 0.003 1 1186 125 125 ILE HB H 1.805 0.002 1 1187 125 125 ILE HG12 H 0.559 0.005 2 1188 125 125 ILE HG13 H 1.444 0.006 2 1189 125 125 ILE HG2 H 1.054 0.01 1 1190 125 125 ILE HD1 H 0.196 0.009 1 1191 125 125 ILE C C 177.883 0.01 1 1192 125 125 ILE CA C 65.666 0.020 1 1193 125 125 ILE CB C 37.759 0.059 1 1194 125 125 ILE CG1 C 29.467 0.064 1 1195 125 125 ILE CG2 C 19.468 0.028 1 1196 125 125 ILE CD1 C 12.445 0.038 1 1197 125 125 ILE N N 120.310 0.011 1 1198 126 126 LEU H H 7.625 0.003 1 1199 126 126 LEU HA H 4.185 0.002 1 1200 126 126 LEU HB2 H 2.050 0.01 2 1201 126 126 LEU HB3 H 1.448 0.001 2 1202 126 126 LEU HG H 1.897 0.01 1 1203 126 126 LEU HD1 H 0.856 0.008 1 1204 126 126 LEU C C 179.489 0.01 1 1205 126 126 LEU CA C 58.332 0.042 1 1206 126 126 LEU CB C 41.108 0.056 1 1207 126 126 LEU CG C 26.733 0.01 1 1208 126 126 LEU CD1 C 23.504 0.131 2 1209 126 126 LEU N N 120.093 0.029 1 1210 127 127 ASN H H 8.953 0.008 1 1211 127 127 ASN HB2 H 3.072 0.01 2 1212 127 127 ASN HB3 H 2.962 0.003 2 1213 127 127 ASN HD21 H 7.755 0.006 2 1214 127 127 ASN HD22 H 7.128 0.003 2 1215 127 127 ASN C C 178.726 0.01 1 1216 127 127 ASN CA C 55.879 0.031 1 1217 127 127 ASN CB C 37.105 0.019 1 1218 127 127 ASN N N 119.275 0.036 1 1219 127 127 ASN ND2 N 109.925 0.003 1 1220 128 128 SER H H 8.300 0.003 1 1221 128 128 SER HA H 4.902 0.01 1 1222 128 128 SER C C 177.704 0.01 1 1223 128 128 SER CA C 60.877 0.039 1 1224 128 128 SER CB C 62.879 0.01 1 1225 128 128 SER N N 118.677 0.011 1 1226 129 129 PHE H H 8.849 0.005 1 1227 129 129 PHE HA H 3.717 0.191 1 1228 129 129 PHE HB2 H 3.100 0.004 2 1229 129 129 PHE HB3 H 2.602 0.001 2 1230 129 129 PHE C C 178.061 0.01 1 1231 129 129 PHE CA C 62.818 0.070 1 1232 129 129 PHE CB C 37.907 0.017 1 1233 129 129 PHE N N 121.825 0.031 1 1234 130 130 LYS H H 8.597 0.013 1 1235 130 130 LYS HA H 3.575 0.001 1 1236 130 130 LYS HG2 H 1.700 0.01 2 1237 130 130 LYS HG3 H 1.067 0.01 2 1238 130 130 LYS C C 176.682 0.01 1 1239 130 130 LYS CA C 60.148 0.036 1 1240 130 130 LYS CB C 33.524 0.088 1 1241 130 130 LYS CG C 24.851 0.163 1 1242 130 130 LYS N N 121.637 0.027 1 1243 131 131 SER H H 7.986 0.003 1 1244 131 131 SER C C 176.860 0.01 1 1245 131 131 SER CA C 61.319 0.081 1 1246 131 131 SER CB C 63.141 0.043 1 1247 131 131 SER N N 112.227 0.022 1 1248 132 132 TYR H H 8.596 0.005 1 1249 132 132 TYR HA H 4.139 0.01 1 1250 132 132 TYR HB2 H 3.318 0.005 2 1251 132 132 TYR HB3 H 2.808 0.01 2 1252 132 132 TYR C C 177.789 0.01 1 1253 132 132 TYR CA C 61.530 0.01 1 1254 132 132 TYR CB C 39.482 0.061 1 1255 132 132 TYR N N 121.273 0.046 1 1256 133 133 THR H H 8.202 0.004 1 1257 133 133 THR HA H 3.385 0.003 1 1258 133 133 THR HB H 3.454 0.01 1 1259 133 133 THR HG2 H 0.585 0.009 1 1260 133 133 THR C C 175.942 0.01 1 1261 133 133 THR CA C 67.000 0.116 1 1262 133 133 THR CB C 67.562 0.040 1 1263 133 133 THR CG2 C 21.712 0.023 1 1264 133 133 THR N N 116.728 0.011 1 1265 134 134 GLU H H 8.003 0.004 1 1266 134 134 GLU HA H 3.864 0.01 1 1267 134 134 GLU HB2 H 2.036 0.01 2 1268 134 134 GLU HB3 H 2.036 0.01 2 1269 134 134 GLU C C 177.757 0.01 1 1270 134 134 GLU CA C 58.313 0.023 1 1271 134 134 GLU CB C 29.410 0.055 1 1272 134 134 GLU CG C 35.933 0.01 1 1273 134 134 GLU N N 116.916 0.050 1 1274 135 135 ASN H H 7.589 0.004 1 1275 135 135 ASN HA H 4.686 0.01 1 1276 135 135 ASN HB2 H 2.792 0.01 2 1277 135 135 ASN HB3 H 2.792 0.01 2 1278 135 135 ASN C C 175.094 0.01 1 1279 135 135 ASN CA C 54.198 0.01 1 1280 135 135 ASN CB C 39.378 0.01 1 1281 135 135 ASN N N 115.343 0.018 1 1282 136 136 ASN H H 7.820 0.004 1 1283 136 136 ASN HA H 4.604 0.01 1 1284 136 136 ASN HB2 H 2.595 0.01 2 1285 136 136 ASN HB3 H 2.389 0.01 2 1286 136 136 ASN C C 175.057 0.01 1 1287 136 136 ASN CA C 54.203 0.033 1 1288 136 136 ASN CB C 39.182 0.050 1 1289 136 136 ASN N N 119.411 0.019 1 1290 137 137 LEU H H 8.140 0.005 1 1291 137 137 LEU HA H 4.274 0.003 1 1292 137 137 LEU HB2 H 1.607 0.01 2 1293 137 137 LEU HB3 H 1.481 0.01 2 1294 137 137 LEU HG H 1.627 0.01 1 1295 137 137 LEU HD1 H 0.824 0.027 1 1296 137 137 LEU HD2 H 0.823 0.035 1 1297 137 137 LEU C C 177.210 0.01 1 1298 137 137 LEU CA C 55.387 0.056 1 1299 137 137 LEU CB C 42.217 0.027 1 1300 137 137 LEU CG C 27.070 0.301 1 1301 137 137 LEU CD1 C 23.243 0.083 2 1302 137 137 LEU CD2 C 23.346 0.019 2 1303 137 137 LEU N N 123.230 0.030 1 1304 138 138 GLU H H 8.225 0.022 1 1305 138 138 GLU HA H 4.165 0.006 1 1306 138 138 GLU C C 176.350 0.01 1 1307 138 138 GLU CA C 56.912 0.071 1 1308 138 138 GLU CB C 30.053 0.082 1 1309 138 138 GLU CG C 36.367 0.01 1 1310 138 138 GLU N N 120.588 0.019 1 1311 139 139 HIS H H 8.160 0.003 1 1312 139 139 HIS CA C 56.362 0.01 1 1313 139 139 HIS CB C 30.685 0.01 1 1314 139 139 HIS N N 119.438 0.009 1 stop_ save_