data_28037 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shift assignments of FKBP12 protein from the pathogenic fungi Candida glabrata ; _BMRB_accession_number 28037 _BMRB_flat_file_name bmr28037.str _Entry_type original _Submission_date 2019-11-05 _Accession_date 2019-11-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, 15N chemical shift assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bashir Qamar . . 2 LeMaster David M. . 3 Hernandez Griselda . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 645 "13C chemical shifts" 496 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-16 update BMRB 'update entry citation' 2020-02-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 28038 'FKBP12 protein from the pathogenic fungi Candida auris' stop_ _Original_release_date 2019-11-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15 N chemical shift assignments of the FKBP12 protein from the pathogenic fungi Candida auris and Candida glabrata ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31950462 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bashir Qamar . . 2 LeMaster David M. . 3 Hernandez Griselda . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 105 _Page_last 109 _Year 2020 _Details . loop_ _Keyword 'Candida Glabrata' 'Chemical Shifts' FKBP12 NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 stop_ _System_molecular_weight 12156.89 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FKBP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12 _Molecular_mass 12156.89 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MSETIEGGVKIDRLSPGDGK TFPKQGDLVTIHYTGTLENG QKFDSSVDRGSPFQCNIGVG QVIKGWDAGIPKLSVGEKAR LTIPGPYAYGPRGFPGLIPP NATLIFDVELLKVN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 THR 5 ILE 6 GLU 7 GLY 8 GLY 9 VAL 10 LYS 11 ILE 12 ASP 13 ARG 14 LEU 15 SER 16 PRO 17 GLY 18 ASP 19 GLY 20 LYS 21 THR 22 PHE 23 PRO 24 LYS 25 GLN 26 GLY 27 ASP 28 LEU 29 VAL 30 THR 31 ILE 32 HIS 33 TYR 34 THR 35 GLY 36 THR 37 LEU 38 GLU 39 ASN 40 GLY 41 GLN 42 LYS 43 PHE 44 ASP 45 SER 46 SER 47 VAL 48 ASP 49 ARG 50 GLY 51 SER 52 PRO 53 PHE 54 GLN 55 CYS 56 ASN 57 ILE 58 GLY 59 VAL 60 GLY 61 GLN 62 VAL 63 ILE 64 LYS 65 GLY 66 TRP 67 ASP 68 ALA 69 GLY 70 ILE 71 PRO 72 LYS 73 LEU 74 SER 75 VAL 76 GLY 77 GLU 78 LYS 79 ALA 80 ARG 81 LEU 82 THR 83 ILE 84 PRO 85 GLY 86 PRO 87 TYR 88 ALA 89 TYR 90 GLY 91 PRO 92 ARG 93 GLY 94 PHE 95 PRO 96 GLY 97 LEU 98 ILE 99 PRO 100 PRO 101 ASN 102 ALA 103 THR 104 LEU 105 ILE 106 PHE 107 ASP 108 VAL 109 GLU 110 LEU 111 LEU 112 LYS 113 VAL 114 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI 5478 FKBP12 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP12 'budding yeasts' 5478 Eukaryota Fungi Candida glabrata 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 $FKBP12 'recombinant technology' . Escherichia coli . pET11-a 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 $FKBP12 1 mM '[U-99% 15N]' DTT 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 1 mM '[U-99% 13C; U-99% 15N]' DTT 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version ND loop_ _Vendor _Address _Electronic_address 'Felix NMR' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2.7 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298.1 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298.1 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0 na indirect . . . 0.2514502 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 na indirect . . . 0.10132912 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 'The error for 13C is 0.1 and for 13C(O) is 0.15' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '2D DQF-COSY' '3D 1H-15N TOCSY' 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 FKBP12 _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 SER HB2 H 3.852 0.01 . 2 2 2 SER HB3 H 3.547 0.01 . 3 2 2 SER C C 170.798 0.15 1 4 2 2 SER CA C 57.742 0.1 1 5 2 2 SER CB C 63.551 0.1 1 6 3 3 GLU H H 8.708 0.01 1 7 3 3 GLU HA H 4.534 0.01 1 8 3 3 GLU HB2 H 1.98 0.01 . 9 3 3 GLU HB3 H 1.848 0.01 . 10 3 3 GLU HG2 H 2.202 0.01 . 11 3 3 GLU HG3 H 2.098 0.01 . 12 3 3 GLU C C 172.201 0.15 1 13 3 3 GLU CA C 55.53 0.1 1 14 3 3 GLU CB C 32.112 0.1 1 15 3 3 GLU CG C 35.346 0.1 1 16 3 3 GLU N N 122.628 0.1 1 17 4 4 THR H H 8.64 0.01 1 18 4 4 THR HA H 4.939 0.01 1 19 4 4 THR HB H 3.856 0.01 1 20 4 4 THR HG2 H 1.028 0.01 1 21 4 4 THR C C 174.749 0.15 1 22 4 4 THR CA C 62.195 0.1 1 23 4 4 THR CB C 69.409 0.1 1 24 4 4 THR CG2 C 21.444 0.1 1 25 4 4 THR N N 120.392 0.1 1 26 5 5 ILE H H 8.874 0.01 1 27 5 5 ILE HA H 4.641 0.01 1 28 5 5 ILE HB H 2.125 0.01 1 29 5 5 ILE HG12 H 1.629 0.01 . 30 5 5 ILE HG13 H 0.838 0.01 . 31 5 5 ILE HG2 H 0.723 0.01 1 32 5 5 ILE HD1 H 0.654 0.01 1 33 5 5 ILE C C 174.528 0.15 1 34 5 5 ILE CA C 59.693 0.1 1 35 5 5 ILE CB C 39.197 0.1 1 36 5 5 ILE CG1 C 26.604 0.1 1 37 5 5 ILE CG2 C 17.856 0.1 1 38 5 5 ILE CD1 C 15.131 0.1 1 39 5 5 ILE N N 123.447 0.1 1 40 6 6 GLU H H 8.297 0.01 1 41 6 6 GLU HA H 3.928 0.01 1 42 6 6 GLU HB2 H 1.929 0.01 . 43 6 6 GLU HB3 H 1.923 0.01 . 44 6 6 GLU HG2 H 2.241 0.01 . 45 6 6 GLU HG3 H 2.239 0.01 . 46 6 6 GLU C C 175.027 0.15 1 47 6 6 GLU CA C 57.748 0.1 1 48 6 6 GLU CB C 30.214 0.1 1 49 6 6 GLU CG C 36.023 0.1 1 50 6 6 GLU N N 120.421 0.1 1 51 7 7 GLY H H 8.233 0.01 1 52 7 7 GLY HA2 H 3.003 0.01 . 53 7 7 GLY HA3 H 2.498 0.01 . 54 7 7 GLY C C 174.251 0.15 1 55 7 7 GLY CA C 44.675 0.1 1 56 7 7 GLY N N 107.782 0.1 1 57 8 8 GLY H H 7.695 0.01 1 58 8 8 GLY HA2 H 3.882 0.01 . 59 8 8 GLY HA3 H 3.274 0.01 . 60 8 8 GLY C C 174.198 0.15 1 61 8 8 GLY CA C 45.046 0.1 1 62 8 8 GLY N N 104.188 0.1 1 63 9 9 VAL H H 6.81 0.01 1 64 9 9 VAL HA H 4.011 0.01 1 65 9 9 VAL HB H 2.009 0.01 1 66 9 9 VAL HG1 H 1.008 0.01 . 67 9 9 VAL HG2 H 0.795 0.01 . 68 9 9 VAL C C 173.63 0.15 1 69 9 9 VAL CA C 63.194 0.1 1 70 9 9 VAL CB C 31.344 0.1 1 71 9 9 VAL CG1 C 24.119 0.1 . 72 9 9 VAL CG2 C 20.605 0.1 . 73 9 9 VAL N N 120.958 0.1 1 74 10 10 LYS H H 8.462 0.1 1 75 10 10 LYS HA H 5.537 0.01 1 76 10 10 LYS HB2 H 1.627 0.01 . 77 10 10 LYS HB3 H 1.627 0.01 . 78 10 10 LYS HG2 H 1.287 0.01 . 79 10 10 LYS HG3 H 1.287 0.01 . 80 10 10 LYS HD2 H 1.544 0.01 . 81 10 10 LYS HD3 H 1.544 0.01 . 82 10 10 LYS HE2 H 2.844 0.01 . 83 10 10 LYS HE3 H 2.844 0.01 . 84 10 10 LYS C C 175.845 0.15 1 85 10 10 LYS CA C 54.22 0.1 1 86 10 10 LYS CB C 35.517 0.1 1 87 10 10 LYS CG C 24.974 0.1 1 88 10 10 LYS CD C 29.398 0.1 1 89 10 10 LYS CE C 41.788 0.1 1 90 10 10 LYS N N 126.768 0.1 1 91 11 11 ILE H H 9.086 0.01 1 92 11 11 ILE HA H 4.798 0.01 1 93 11 11 ILE HB H 1.609 0.01 1 94 11 11 ILE HG12 H 1.426 0.01 . 95 11 11 ILE HG13 H 0.676 0.01 . 96 11 11 ILE HG2 H 0.532 0.01 1 97 11 11 ILE HD1 H 0.67 0.01 1 98 11 11 ILE C C 175.266 0.15 1 99 11 11 ILE CA C 60.388 0.1 1 100 11 11 ILE CB C 40.948 0.1 1 101 11 11 ILE CG1 C 27.034 0.1 1 102 11 11 ILE CG2 C 16.917 0.1 1 103 11 11 ILE CD1 C 13.968 0.1 1 104 11 11 ILE N N 122.274 0.1 1 105 12 12 ASP H H 9.156 0.01 1 106 12 12 ASP HA H 5.061 0.01 1 107 12 12 ASP HB2 H 2.53 0.01 . 108 12 12 ASP HB3 H 2.473 0.01 . 109 12 12 ASP C C 174.737 0.15 1 110 12 12 ASP CA C 53.266 0.1 1 111 12 12 ASP CB C 43.345 0.1 1 112 12 12 ASP N N 127.373 0.1 1 113 13 13 ARG H H 9.076 0.01 1 114 13 13 ARG HA H 4.131 0.01 1 115 13 13 ARG HB2 H 1.745 0.01 . 116 13 13 ARG HB3 H 1.745 0.01 . 117 13 13 ARG HG2 H 1.598 0.01 . 118 13 13 ARG HG3 H 1.598 0.01 . 119 13 13 ARG HD2 H 3.056 0.01 . 120 13 13 ARG HD3 H 3.056 0.01 . 121 13 13 ARG C C 175.992 0.15 1 122 13 13 ARG CA C 56.887 0.1 1 123 13 13 ARG CB C 28.607 0.1 1 124 13 13 ARG CG C 28.219 0.1 1 125 13 13 ARG CD C 43.048 0.1 1 126 13 13 ARG N N 125.307 0.1 1 127 14 14 LEU H H 8.395 0.01 1 128 14 14 LEU HA H 4.473 0.01 1 129 14 14 LEU HB2 H 1.47 0.01 . 130 14 14 LEU HB3 H 1.47 0.01 . 131 14 14 LEU HG H 1.491 0.01 1 132 14 14 LEU HD1 H 0.649 0.01 . 133 14 14 LEU HD2 H 0.649 0.01 . 134 14 14 LEU C C 176.897 0.15 1 135 14 14 LEU CA C 56.321 0.1 1 136 14 14 LEU CB C 42.249 0.1 1 137 14 14 LEU CG C 25.052 0.1 1 138 14 14 LEU CD1 C 21.979 0.1 . 139 14 14 LEU CD2 C 21.979 0.1 . 140 14 14 LEU N N 125.52 0.1 1 141 15 15 SER H H 8.178 0.01 1 142 15 15 SER HA H 4.866 0.01 1 143 15 15 SER HB2 H 3.766 0.01 . 144 15 15 SER HB3 H 3.766 0.01 . 145 15 15 SER C C 172.617 0.15 1 146 15 15 SER CA C 56.165 0.1 1 147 15 15 SER CB C 63.639 0.1 1 148 15 15 SER N N 114.335 0.1 1 149 16 16 PRO HA H 4.463 0.01 1 150 16 16 PRO HB2 H 1.547 0.01 . 151 16 16 PRO HB3 H 2.183 0.01 . 152 16 16 PRO HG2 H 1.947 0.01 . 153 16 16 PRO HG3 H 1.947 0.01 . 154 16 16 PRO HD2 H 3.713 0.01 . 155 16 16 PRO HD3 H 3.713 0.01 . 156 16 16 PRO C C 178.06 0.15 1 157 16 16 PRO CA C 63.885 0.1 1 158 16 16 PRO CB C 32.958 0.1 1 159 16 16 PRO CG C 27.012 0.1 1 160 16 16 PRO CD C 51.119 0.1 1 161 17 17 GLY H H 8.254 0.01 1 162 17 17 GLY HA2 H 4.107 0.01 . 163 17 17 GLY HA3 H 3.394 0.01 . 164 17 17 GLY C C 174.083 0.15 1 165 17 17 GLY CA C 44.101 0.1 1 166 17 17 GLY N N 108.984 0.1 1 167 18 18 ASP H H 8.132 0.01 1 168 18 18 ASP HA H 4.238 0.01 1 169 18 18 ASP HB2 H 2.887 0.01 . 170 18 18 ASP HB3 H 2.887 0.01 . 171 18 18 ASP C C 178.171 0.15 1 172 18 18 ASP CA C 54.261 0.1 1 173 18 18 ASP CB C 39.376 0.1 1 174 18 18 ASP N N 119.85 0.1 1 175 19 19 GLY H H 8.767 0.01 1 176 19 19 GLY HA2 H 3.911 0.01 . 177 19 19 GLY HA3 H 3.381 0.01 . 178 19 19 GLY C C 173.017 0.1 1 179 19 19 GLY CA C 45.948 0.1 1 180 19 19 GLY N N 108.715 0.1 1 181 20 20 LYS H H 8.389 0.01 1 182 20 20 LYS HA H 4.658 0.01 1 183 20 20 LYS HB2 H 1.644 0.01 . 184 20 20 LYS HB3 H 1.458 0.01 . 185 20 20 LYS HG2 H 1.15 0.01 . 186 20 20 LYS HG3 H 1.15 0.01 . 187 20 20 LYS HD2 H 1.265 0.01 . 188 20 20 LYS HD3 H 1.265 0.01 . 189 20 20 LYS HE2 H 2.858 0.01 . 190 20 20 LYS HE3 H 2.858 0.01 . 191 20 20 LYS C C 175.138 0.15 1 192 20 20 LYS CA C 56.37 0.1 1 193 20 20 LYS CB C 36.629 0.1 1 194 20 20 LYS CG C 23.795 0.1 1 195 20 20 LYS CD C 24.176 0.1 1 196 20 20 LYS CE C 42.099 0.1 1 197 20 20 LYS N N 118.016 0.1 1 198 21 21 THR H H 10.138 0.01 1 199 21 21 THR HA H 4.134 0.01 1 200 21 21 THR HB H 4.137 0.01 1 201 21 21 THR HG2 H 0.984 0.01 1 202 21 21 THR C C 172.216 0.15 1 203 21 21 THR CA C 61.894 0.1 1 204 21 21 THR CB C 66.437 0.1 1 205 21 21 THR CG2 C 21.719 0.1 1 206 21 21 THR N N 125.053 0.1 1 207 22 22 PHE H H 7.996 0.01 1 208 22 22 PHE HA H 5.203 0.01 1 209 22 22 PHE HB2 H 3.114 0.01 . 210 22 22 PHE HB3 H 2.508 0.01 . 211 22 22 PHE HD1 H 6.992 0.01 . 212 22 22 PHE HD2 H 6.992 0.01 . 213 22 22 PHE HE1 H 6.983 0.01 . 214 22 22 PHE HE2 H 6.983 0.01 . 215 22 22 PHE HZ H 6.968 0.01 1 216 22 22 PHE C C 174.56 0.15 1 217 22 22 PHE CA C 54.108 0.1 1 218 22 22 PHE CB C 39.763 0.1 1 219 22 22 PHE CD1 C 133.007 0.1 . 220 22 22 PHE CD2 C 133.007 0.1 . 221 22 22 PHE CE1 C 130.703 0.1 . 222 22 22 PHE CE2 C 130.703 0.1 . 223 22 22 PHE CZ C 128.572 0.1 1 224 22 22 PHE N N 124.201 0.1 1 225 23 23 PRO HA H 4.478 0.01 1 226 23 23 PRO HB2 H 1.998 0.01 . 227 23 23 PRO HB3 H 1.547 0.01 . 228 23 23 PRO HG2 H 1.627 0.01 . 229 23 23 PRO HG3 H 1.627 0.01 . 230 23 23 PRO HD2 H 4.091 0.01 . 231 23 23 PRO HD3 H 4.091 0.01 . 232 23 23 PRO C C 174.858 0.15 1 233 23 23 PRO CA C 62.532 0.1 1 234 23 23 PRO CB C 32.882 0.1 1 235 23 23 PRO CG C 27.701 0.1 1 236 23 23 PRO CD C 51.337 0.1 1 237 24 24 LYS H H 9.325 0.01 1 238 24 24 LYS HA H 4.449 0.01 1 239 24 24 LYS HB2 H 1.693 0.01 . 240 24 24 LYS HB3 H 1.693 0.01 . 241 24 24 LYS HG2 H 1.433 0.01 . 242 24 24 LYS HG3 H 1.365 0.01 . 243 24 24 LYS HD2 H 1.616 0.01 . 244 24 24 LYS HD3 H 1.616 0.01 . 245 24 24 LYS HE2 H 2.986 0.01 . 246 24 24 LYS HE3 H 2.986 0.01 . 247 24 24 LYS C C 175.399 0.15 1 248 24 24 LYS CA C 53.478 0.1 1 249 24 24 LYS CB C 34.495 0.1 1 250 24 24 LYS CG C 24.125 0.1 1 251 24 24 LYS CD C 28.828 0.1 1 252 24 24 LYS CE C 42.174 0.1 1 253 24 24 LYS N N 123.632 0.1 1 254 25 25 GLN H H 8.201 0.01 1 255 25 25 GLN HA H 3.754 0.01 1 256 25 25 GLN HB2 H 1.851 0.01 . 257 25 25 GLN HB3 H 1.851 0.01 . 258 25 25 GLN HG2 H 2.093 0.01 . 259 25 25 GLN HG3 H 2.093 0.01 . 260 25 25 GLN HE21 H 6.778 0.01 . 261 25 25 GLN HE22 H 7.339 0.01 . 262 25 25 GLN C C 176.796 0.15 1 263 25 25 GLN CA C 58.78 0.1 1 264 25 25 GLN CB C 28.402 0.1 1 265 25 25 GLN CG C 33.572 0.1 1 266 25 25 GLN CD C 179.719 0.1 1 267 25 25 GLN N N 118.68 0.1 1 268 25 25 GLN NE2 N 111.635 0.1 1 269 26 26 GLY H H 9.247 0.01 1 270 26 26 GLY HA2 H 4.394 0.01 . 271 26 26 GLY HA3 H 3.332 0.01 . 272 26 26 GLY C C 174.742 0.15 1 273 26 26 GLY CA C 45.022 0.1 1 274 26 26 GLY N N 115.491 0.1 1 275 27 27 ASP H H 8.475 0.01 1 276 27 27 ASP HA H 4.535 0.01 1 277 27 27 ASP HB2 H 2.7 0.01 . 278 27 27 ASP HB3 H 2.7 0.01 . 279 27 27 ASP C C 175.484 0.15 1 280 27 27 ASP CA C 55.335 0.1 1 281 27 27 ASP CB C 41.984 0.1 1 282 27 27 ASP N N 122.495 0.1 1 283 28 28 LEU H H 8.142 0.01 1 284 28 28 LEU HA H 4.605 0.01 1 285 28 28 LEU HB2 H 1.673 0.01 . 286 28 28 LEU HB3 H 1.349 0.01 . 287 28 28 LEU HG H 1.203 0.01 1 288 28 28 LEU HD1 H 0.547 0.01 . 289 28 28 LEU HD2 H 0.547 0.01 . 290 28 28 LEU C C 176.989 0.15 1 291 28 28 LEU CA C 54.118 0.1 1 292 28 28 LEU CB C 43.565 0.1 1 293 28 28 LEU CG C 24.815 0.1 1 294 28 28 LEU CD1 C 23.79 0.1 . 295 28 28 LEU CD2 C 23.79 0.1 . 296 28 28 LEU N N 122.006 0.1 1 297 29 29 VAL H H 9.347 0.01 1 298 29 29 VAL HA H 4.999 0.01 1 299 29 29 VAL HB H 1.845 0.01 1 300 29 29 VAL HG1 H 0.754 0.01 . 301 29 29 VAL HG2 H 0.808 0.01 . 302 29 29 VAL C C 173.543 0.15 1 303 29 29 VAL CA C 58.99 0.1 1 304 29 29 VAL CB C 33.817 0.1 1 305 29 29 VAL CG1 C 22.971 0.1 . 306 29 29 VAL CG2 C 20.215 0.1 . 307 29 29 VAL N N 120.953 0.1 1 308 30 30 THR H H 7.997 0.01 1 309 30 30 THR HA H 4.988 0.01 1 310 30 30 THR HB H 3.746 0.01 1 311 30 30 THR HG2 H 0.902 0.01 1 312 30 30 THR C C 174.333 0.15 1 313 30 30 THR CA C 61.594 0.1 1 314 30 30 THR CB C 69.328 0.1 1 315 30 30 THR CG2 C 21.492 0.1 1 316 30 30 THR N N 117.964 0.1 1 317 31 31 ILE H H 9.53 0.01 1 318 31 31 ILE HA H 5.432 0.01 1 319 31 31 ILE HB H 1.69 0.01 1 320 31 31 ILE HG12 H 1.426 0.01 . 321 31 31 ILE HG13 H 1.006 0.01 . 322 31 31 ILE HG2 H 0.626 0.01 1 323 31 31 ILE HD1 H -0.038 0.01 1 324 31 31 ILE C C 174.254 0.15 1 325 31 31 ILE CA C 58.568 0.1 1 326 31 31 ILE CB C 42.764 0.1 1 327 31 31 ILE CG1 C 25.762 0.1 1 328 31 31 ILE CG2 C 17.438 0.1 1 329 31 31 ILE CD1 C 13.303 0.1 1 330 31 31 ILE N N 120.459 0.1 1 331 32 32 HIS H H 8.58 0.01 1 332 32 32 HIS HA H 5.736 0.01 1 333 32 32 HIS HB2 H 2.759 0.01 . 334 32 32 HIS HB3 H 2.759 0.01 . 335 32 32 HIS HD2 H 6.858 0.01 1 336 32 32 HIS HE1 H 6.962 0.01 1 337 32 32 HIS C C 176.376 0.15 1 338 32 32 HIS CA C 53.709 0.1 1 339 32 32 HIS CB C 35.335 0.1 1 340 32 32 HIS CD2 C 117.081 0.1 1 341 32 32 HIS CE1 C 136.9 0.1 1 342 32 32 HIS N N 120.822 0.1 1 343 33 33 TYR H H 9.613 0.01 1 344 33 33 TYR HA H 6.174 0.01 1 345 33 33 TYR HB2 H 2.585 0.01 . 346 33 33 TYR HB3 H 2.585 0.01 . 347 33 33 TYR HD1 H 6.816 0.01 . 348 33 33 TYR HD2 H 6.816 0.01 . 349 33 33 TYR HE1 H 6.581 0.01 . 350 33 33 TYR HE2 H 6.581 0.01 . 351 33 33 TYR C C 173.834 0.15 1 352 33 33 TYR CA C 56.129 0.1 1 353 33 33 TYR CB C 42.67 0.1 1 354 33 33 TYR CD1 C 132.79 0.1 . 355 33 33 TYR CD2 C 132.79 0.1 . 356 33 33 TYR CE1 C 117.374 0.1 . 357 33 33 TYR CE2 C 117.374 0.1 . 358 33 33 TYR N N 118.301 0.1 1 359 34 34 THR H H 8.62 0.01 1 360 34 34 THR HA H 4.46 0.01 1 361 34 34 THR HB H 3.988 0.01 1 362 34 34 THR HG2 H 1.116 0.01 1 363 34 34 THR C C 173.12 0.15 1 364 34 34 THR CA C 63.551 0.1 1 365 34 34 THR CB C 71.975 0.1 1 366 34 34 THR CG2 C 21.884 0.1 1 367 34 34 THR N N 116.136 0.1 1 368 35 35 GLY H H 9.337 0.01 1 369 35 35 GLY HA2 H 4.76 0.01 . 370 35 35 GLY HA3 H 2.309 0.01 . 371 35 35 GLY C C 171.599 0.15 1 372 35 35 GLY CA C 45.393 0.1 1 373 35 35 GLY N N 116.312 0.1 1 374 36 36 THR H H 9.469 0.01 1 375 36 36 THR HA H 5.198 0.01 1 376 36 36 THR HB H 3.858 0.01 1 377 36 36 THR HG2 H 0.884 0.01 1 378 36 36 THR C C 174.224 0.15 1 379 36 36 THR CA C 59.519 0.1 1 380 36 36 THR CB C 72.619 0.1 1 381 36 36 THR CG2 C 21.131 0.1 1 382 36 36 THR N N 118.077 0.1 1 383 37 37 LEU H H 8.455 0.01 1 384 37 37 LEU HA H 4.789 0.01 1 385 37 37 LEU HB2 H 2.149 0.01 . 386 37 37 LEU HB3 H 2.136 0.01 . 387 37 37 LEU HG H 1.904 0.01 1 388 37 37 LEU HD1 H 0.989 0.01 . 389 37 37 LEU HD2 H 0.779 0.01 . 390 37 37 LEU C C 179.887 0.15 1 391 37 37 LEU CA C 53.854 0.1 1 392 37 37 LEU CB C 41.842 0.1 1 393 37 37 LEU CG C 27.663 0.1 1 394 37 37 LEU CD1 C 25.487 0.1 . 395 37 37 LEU CD2 C 22.982 0.1 . 396 37 37 LEU N N 119.115 0.1 1 397 38 38 GLU H H 9.324 0.01 1 398 38 38 GLU HA H 3.809 0.01 1 399 38 38 GLU HB2 H 1.996 0.01 . 400 38 38 GLU HB3 H 1.996 0.01 . 401 38 38 GLU HG2 H 2.258 0.01 . 402 38 38 GLU HG3 H 2.129 0.01 . 403 38 38 GLU C C 176.721 0.15 1 404 38 38 GLU CA C 59.957 0.1 1 405 38 38 GLU CB C 29.878 0.1 1 406 38 38 GLU CG C 37.707 0.1 1 407 38 38 GLU N N 121.825 0.1 1 408 39 39 ASN H H 7.675 0.01 1 409 39 39 ASN HA H 4.452 0.01 1 410 39 39 ASN HB2 H 3.18 0.01 . 411 39 39 ASN HB3 H 2.733 0.01 . 412 39 39 ASN HD21 H 6.64 0.01 . 413 39 39 ASN HD22 H 7.311 0.01 . 414 39 39 ASN C C 176.411 0.15 1 415 39 39 ASN CA C 52.658 0.1 1 416 39 39 ASN CB C 37.167 0.1 1 417 39 39 ASN CG C 175.946 0.1 1 418 39 39 ASN N N 114.155 0.1 1 419 39 39 ASN ND2 N 107.971 0.1 1 420 40 40 GLY H H 8.081 0.01 1 421 40 40 GLY HA2 H 4.243 0.01 . 422 40 40 GLY HA3 H 3.567 0.01 . 423 40 40 GLY C C 174.093 0.15 1 424 40 40 GLY CA C 44.707 0.1 1 425 40 40 GLY N N 108.008 0.1 1 426 41 41 GLN H H 7.887 0.01 1 427 41 41 GLN HA H 4.113 0.01 1 428 41 41 GLN HB2 H 2.069 0.01 . 429 41 41 GLN HB3 H 2.015 0.01 . 430 41 41 GLN HG2 H 2.246 0.01 . 431 41 41 GLN HG3 H 2.246 0.01 . 432 41 41 GLN HE21 H 6.862 0.01 . 433 41 41 GLN HE22 H 7.555 0.01 . 434 41 41 GLN C C 175.423 0.15 1 435 41 41 GLN CA C 56.329 0.1 1 436 41 41 GLN CB C 29.18 0.1 1 437 41 41 GLN CG C 33.513 0.1 1 438 41 41 GLN CD C 180.324 0.1 1 439 41 41 GLN N N 120.419 0.1 1 440 41 41 GLN NE2 N 112.755 0.1 1 441 42 42 LYS H H 8.71 0.01 1 442 42 42 LYS HA H 4.466 0.01 1 443 42 42 LYS HB2 H 1.659 0.01 . 444 42 42 LYS HB3 H 1.659 0.01 . 445 42 42 LYS HE2 H 2.731 0.01 . 446 42 42 LYS HE3 H 2.731 0.01 . 447 42 42 LYS C C 176.534 0.15 1 448 42 42 LYS CA C 56.825 0.1 1 449 42 42 LYS CB C 32.691 0.1 1 450 42 42 LYS CE C 41.65 0.1 1 451 42 42 LYS N N 128.715 0.1 1 452 43 43 PHE H H 8.199 0.01 1 453 43 43 PHE HA H 5.11 0.01 1 454 43 43 PHE HB2 H 3.223 0.01 . 455 43 43 PHE HB3 H 3.223 0.01 . 456 43 43 PHE HD1 H 6.94 0.01 . 457 43 43 PHE HD2 H 6.94 0.01 . 458 43 43 PHE HE1 H 7.22 0.01 . 459 43 43 PHE HE2 H 7.22 0.01 . 460 43 43 PHE HZ H 6.744 0.01 1 461 43 43 PHE C C 173.669 0.15 1 462 43 43 PHE CA C 56.34 0.1 1 463 43 43 PHE CB C 41.356 0.1 1 464 43 43 PHE CD1 C 132.614 0.1 . 465 43 43 PHE CD2 C 132.614 0.1 . 466 43 43 PHE CE1 C 131.147 0.1 . 467 43 43 PHE CE2 C 131.147 0.1 . 468 43 43 PHE CZ C 132.751 0.1 1 469 43 43 PHE N N 120.953 0.1 1 470 44 44 ASP H H 6.649 0.01 1 471 44 44 ASP HA H 4.79 0.01 1 472 44 44 ASP HB2 H 3.346 0.01 . 473 44 44 ASP HB3 H 2.134 0.01 . 474 44 44 ASP C C 174.59 0.15 1 475 44 44 ASP CA C 55.044 0.1 1 476 44 44 ASP CB C 44.334 0.1 1 477 44 44 ASP N N 117.891 0.1 1 478 45 45 SER H H 8.121 0.01 1 479 45 45 SER HA H 4.629 0.01 1 480 45 45 SER HB2 H 4.011 0.01 . 481 45 45 SER HB3 H 3.578 0.01 . 482 45 45 SER C C 174.707 0.15 1 483 45 45 SER CA C 57.019 0.1 1 484 45 45 SER CB C 64.458 0.1 1 485 45 45 SER N N 118.495 0.1 1 486 46 46 SER H H 7.925 0.01 1 487 46 46 SER HA H 3.983 0.01 . 488 46 46 SER C C 176.198 0.15 1 489 46 46 SER CA C 61.76 0.1 1 490 46 46 SER N N 125.82 0.1 1 491 47 47 VAL H H 7.14 0.01 1 492 47 47 VAL HA H 2.925 0.01 1 493 47 47 VAL HB H 1.454 0.01 1 494 47 47 VAL HG1 H 0.309 0.01 . 495 47 47 VAL HG2 H 0.519 0.01 . 496 47 47 VAL C C 179.848 0.15 1 497 47 47 VAL CA C 65.796 0.1 1 498 47 47 VAL CB C 31.497 0.1 1 499 47 47 VAL CG1 C 21.345 0.1 . 500 47 47 VAL CG2 C 20.486 0.1 . 501 47 47 VAL N N 126.163 0.1 1 502 48 48 ASP H H 7.297 0.01 1 503 48 48 ASP HA H 4.152 0.01 1 504 48 48 ASP HB2 H 2.669 0.01 . 505 48 48 ASP HB3 H 2.488 0.01 . 506 48 48 ASP C C 177.471 0.15 1 507 48 48 ASP CA C 56.51 0.1 1 508 48 48 ASP CB C 40.109 0.1 1 509 48 48 ASP N N 119.414 0.1 1 510 49 49 ARG H H 6.945 0.01 1 511 49 49 ARG HA H 4.251 0.01 1 512 49 49 ARG HB2 H 2.072 0.01 . 513 49 49 ARG HB3 H 1.949 0.01 . 514 49 49 ARG HG2 H 1.865 0.01 . 515 49 49 ARG HG3 H 1.553 0.01 . 516 49 49 ARG HD2 H 3.492 0.01 . 517 49 49 ARG HD3 H 3.245 0.01 . 518 49 49 ARG C C 177.387 0.15 1 519 49 49 ARG CA C 57.781 0.1 1 520 49 49 ARG CB C 31.622 0.1 1 521 49 49 ARG CG C 29.025 0.1 1 522 49 49 ARG CD C 43.784 0.1 1 523 49 49 ARG N N 115.818 0.1 1 524 50 50 GLY H H 7.801 0.01 1 525 50 50 GLY HA2 H 4.173 0.01 . 526 50 50 GLY HA3 H 3.772 0.01 . 527 50 50 GLY C C 173.839 0.15 1 528 50 50 GLY CA C 45.552 0.1 1 529 50 50 GLY N N 107.115 0.1 1 530 51 51 SER H H 7.321 0.01 1 531 51 51 SER HA H 5.003 0.01 1 532 51 51 SER HB2 H 3.741 0.01 . 533 51 51 SER HB3 H 3.623 0.01 . 534 51 51 SER C C 170.786 0.15 1 535 51 51 SER CA C 55.058 0.1 1 536 51 51 SER CB C 64.895 0.1 1 537 51 51 SER N N 112.369 0.1 1 538 52 52 PRO HA H 3.907 0.01 1 539 52 52 PRO HB2 H 1.33 0.01 . 540 52 52 PRO HB3 H 1.017 0.01 . 541 52 52 PRO HG2 H 1.544 0.01 . 542 52 52 PRO HG3 H 1.213 0.01 . 543 52 52 PRO HD2 H 3.587 0.01 . 544 52 52 PRO HD3 H 3.524 0.01 . 545 52 52 PRO C C 174.131 0.15 1 546 52 52 PRO CA C 62.742 0.1 1 547 52 52 PRO CB C 32.34 0.1 1 548 52 52 PRO CG C 26.733 0.1 1 549 52 52 PRO CD C 50.459 0.1 1 550 53 53 PHE H H 8.972 0.01 1 551 53 53 PHE HA H 4.772 0.01 1 552 53 53 PHE HB2 H 3.384 0.01 . 553 53 53 PHE HB3 H 3.384 0.01 . 554 53 53 PHE HD1 H 7.214 0.01 . 555 53 53 PHE HD2 H 7.214 0.01 . 556 53 53 PHE HE1 H 7.357 0.01 . 557 53 53 PHE HE2 H 7.357 0.01 . 558 53 53 PHE HZ H 7.30 0.01 1 559 53 53 PHE C C 173.25 0.15 1 560 53 53 PHE CA C 57.285 0.1 1 561 53 53 PHE CB C 42.841 0.1 1 562 53 53 PHE CD1 C 131.207 0.1 . 563 53 53 PHE CD2 C 131.207 0.1 . 564 53 53 PHE CE1 C 131.735 0.1 . 565 53 53 PHE CE2 C 131.735 0.1 . 566 53 53 PHE CZ C 131.911 0.1 1 567 53 53 PHE N N 123.45 0.1 1 568 54 54 GLN H H 7.576 0.01 1 569 54 54 GLN HA H 5.646 0.01 1 570 54 54 GLN HB2 H 1.579 0.01 . 571 54 54 GLN HB3 H 1.579 0.01 . 572 54 54 GLN HG2 H 2.149 0.01 . 573 54 54 GLN HG3 H 1.994 0.01 . 574 54 54 GLN HE21 H 6.715 0.01 . 575 54 54 GLN HE22 H 7.208 0.01 . 576 54 54 GLN C C 173.968 0.15 1 577 54 54 GLN CA C 53.22 0.1 1 578 54 54 GLN CB C 32.439 0.1 1 579 54 54 GLN CG C 34.329 0.1 1 580 54 54 GLN CD C 180.608 0.1 1 581 54 54 GLN N N 124.489 0.1 1 582 54 54 GLN NE2 N 112.965 0.1 1 583 55 55 CYS H H 8.243 0.01 1 584 55 55 CYS HA H 4.597 0.01 1 585 55 55 CYS HB2 H 2.953 0.01 . 586 55 55 CYS HB3 H 2.877 0.01 . 587 55 55 CYS C C 172.075 0.15 1 588 55 55 CYS CA C 55.182 0.1 1 589 55 55 CYS CB C 30.65 0.1 1 590 55 55 CYS N N 113.329 0.1 1 591 56 56 ASN H H 8.52 0.01 1 592 56 56 ASN HA H 5.469 0.01 1 593 56 56 ASN HB2 H 2.113 0.01 . 594 56 56 ASN HB3 H 2.113 0.01 . 595 56 56 ASN HD21 H 6.928 0.01 . 596 56 56 ASN HD22 H 7.038 0.01 . 597 56 56 ASN C C 174.266 0.15 1 598 56 56 ASN CA C 53.553 0.1 1 599 56 56 ASN CB C 40.117 0.1 1 600 56 56 ASN CG C 176.198 0.1 1 601 56 56 ASN N N 119.222 0.1 1 602 56 56 ASN ND2 N 110.265 0.1 1 603 57 57 ILE H H 8.908 0.01 1 604 57 57 ILE HA H 4.539 0.01 1 605 57 57 ILE HB H 1.568 0.01 1 606 57 57 ILE HG12 H 1.386 0.01 . 607 57 57 ILE HG13 H 1.038 0.01 . 608 57 57 ILE HG2 H 0.808 0.01 1 609 57 57 ILE HD1 H 0.978 0.01 1 610 57 57 ILE C C 173.527 0.15 1 611 57 57 ILE CA C 55.924 0.1 1 612 57 57 ILE CB C 42.707 0.1 1 613 57 57 ILE CG1 C 30.155 0.1 1 614 57 57 ILE CG2 C 20.215 0.1 1 615 57 57 ILE CD1 C 14.097 0.1 1 616 57 57 ILE N N 124.529 0.1 1 617 58 58 GLY H H 8.733 0.01 1 618 58 58 GLY HA2 H 4.07 0.01 . 619 58 58 GLY HA3 H 3.481 0.01 . 620 58 58 GLY C C 173.901 0.15 1 621 58 58 GLY CA C 46.134 0.1 1 622 58 58 GLY N N 114.108 0.1 1 623 59 59 VAL H H 8.31 0.01 1 624 59 59 VAL HA H 4.641 0.01 1 625 59 59 VAL HB H 2.483 0.01 1 626 59 59 VAL HG1 H 0.691 0.01 . 627 59 59 VAL HG2 H 0.496 0.01 . 628 59 59 VAL C C 176.097 0.15 1 629 59 59 VAL CA C 59.693 0.1 1 630 59 59 VAL CB C 33.032 0.1 1 631 59 59 VAL CG1 C 21.142 0.1 . 632 59 59 VAL CG2 C 18.672 0.1 . 633 59 59 VAL N N 110.034 0.1 1 634 60 60 GLY H H 8.94 0.01 1 635 60 60 GLY HA2 H 4.016 0.01 . 636 60 60 GLY HA3 H 3.887 0.01 . 637 60 60 GLY C C 175.333 0.15 1 638 60 60 GLY CA C 46.315 0.1 1 639 60 60 GLY N N 113.577 0.1 1 640 61 61 GLN H H 9.36 0.01 1 641 61 61 GLN HA H 4.235 0.01 1 642 61 61 GLN HB2 H 2.319 0.01 . 643 61 61 GLN HB3 H 1.856 0.01 . 644 61 61 GLN HG2 H 2.411 0.01 . 645 61 61 GLN HG3 H 2.352 0.01 . 646 61 61 GLN HE21 H 6.902 0.01 . 647 61 61 GLN HE22 H 7.549 0.01 . 648 61 61 GLN C C 174.666 0.15 1 649 61 61 GLN CA C 56.777 0.1 1 650 61 61 GLN CB C 29.786 0.1 1 651 61 61 GLN CG C 34.775 0.1 1 652 61 61 GLN CD C 177.95 0.1 1 653 61 61 GLN N N 119.255 0.1 1 654 61 61 GLN NE2 N 111.379 0.1 1 655 62 62 VAL H H 6.883 0.01 1 656 62 62 VAL HA H 4.521 0.01 1 657 62 62 VAL HB H 1.956 0.01 1 658 62 62 VAL HG1 H 1.139 0.01 . 659 62 62 VAL HG2 H 0.874 0.01 . 660 62 62 VAL C C 174.787 0.15 1 661 62 62 VAL CA C 57.881 0.1 1 662 62 62 VAL CB C 36.616 0.1 1 663 62 62 VAL CG1 C 23.425 0.1 . 664 62 62 VAL CG2 C 19.525 0.1 . 665 62 62 VAL N N 108.137 0.1 1 666 63 63 ILE H H 6.945 0.01 1 667 63 63 ILE HA H 3.691 0.01 1 668 63 63 ILE HB H 1.867 0.01 1 669 63 63 ILE HG12 H 0.657 0.01 . 670 63 63 ILE HG13 H 0.061 0.01 . 671 63 63 ILE HG2 H -0.01 0.01 1 672 63 63 ILE HD1 H 0.25 0.01 1 673 63 63 ILE C C 176.83 0.15 1 674 63 63 ILE CA C 62.281 0.1 1 675 63 63 ILE CB C 38.076 0.1 1 676 63 63 ILE CG1 C 24.55 0.1 1 677 63 63 ILE CG2 C 17.413 0.1 1 678 63 63 ILE CD1 C 14.093 0.1 1 679 63 63 ILE N N 110.86 0.1 1 680 64 64 LYS H H 8.984 0.01 1 681 64 64 LYS HA H 3.947 0.01 1 682 64 64 LYS HB2 H 1.143 0.01 . 683 64 64 LYS HB3 H 1.014 0.01 . 684 64 64 LYS HG2 H 1.213 0.01 . 685 64 64 LYS HG3 H 1.074 0.01 . 686 64 64 LYS HD2 H 1.223 0.01 . 687 64 64 LYS HD3 H 0.958 0.01 . 688 64 64 LYS HE2 H 2.573 0.01 . 689 64 64 LYS HE3 H 2.573 0.01 . 690 64 64 LYS C C 180.504 0.15 1 691 64 64 LYS CA C 59.802 0.1 1 692 64 64 LYS CB C 32.605 0.1 1 693 64 64 LYS CG C 25.345 0.1 1 694 64 64 LYS CD C 29.144 0.1 1 695 64 64 LYS CE C 41.634 0.1 1 696 64 64 LYS N N 125.057 0.1 1 697 65 65 GLY H H 9.788 0.01 1 698 65 65 GLY HA2 H 4.082 0.01 . 699 65 65 GLY HA3 H 3.825 0.01 . 700 65 65 GLY C C 175.524 0.15 1 701 65 65 GLY CA C 48.112 0.1 1 702 65 65 GLY N N 102.606 0.1 1 703 66 66 TRP H H 7.57 0.01 1 704 66 66 TRP HA H 4.404 0.01 1 705 66 66 TRP HB2 H 2.843 0.01 . 706 66 66 TRP HB3 H 2.843 0.01 . 707 66 66 TRP HD1 H 6.114 0.01 1 708 66 66 TRP HE1 H 5.351 0.01 1 709 66 66 TRP HE3 H 6.94 0.01 1 710 66 66 TRP HZ2 H 5.777 0.01 1 711 66 66 TRP HZ3 H 6.575 0.01 1 712 66 66 TRP HH2 H 5.456 0.01 1 713 66 66 TRP C C 176.956 0.15 1 714 66 66 TRP CA C 59.245 0.1 1 715 66 66 TRP CB C 29.391 0.1 1 716 66 66 TRP CD1 C 120.071 0.1 1 717 66 66 TRP CE3 C 119.133 0.1 1 718 66 66 TRP CZ2 C 113.154 0.1 1 719 66 66 TRP CZ3 C 121.595 0.1 1 720 66 66 TRP CH2 C 124.349 0.1 1 721 66 66 TRP N N 120.374 0.1 1 722 66 66 TRP NE1 N 117.842 0.1 1 723 67 67 ASP H H 7.365 0.01 1 724 67 67 ASP HA H 4.39 0.01 1 725 67 67 ASP HB2 H 2.65 0.01 . 726 67 67 ASP HB3 H 2.562 0.01 . 727 67 67 ASP C C 177.036 0.15 1 728 67 67 ASP CA C 57.693 0.1 1 729 67 67 ASP CB C 40.45 0.1 1 730 67 67 ASP N N 120.894 0.1 1 731 68 68 ALA H H 8.101 0.01 1 732 68 68 ALA HA H 4.268 0.01 1 733 68 68 ALA HB H 1.397 0.01 1 734 68 68 ALA C C 178.997 0.15 1 735 68 68 ALA CA C 53.372 0.1 1 736 68 68 ALA CB C 19.016 0.1 1 737 68 68 ALA N N 116.423 0.1 1 738 69 69 GLY H H 7.769 0.01 1 739 69 69 GLY HA2 H 3.905 0.01 . 740 69 69 GLY HA3 H 3.381 0.01 . 741 69 69 GLY C C 173.607 0.15 1 742 69 69 GLY CA C 46.948 0.1 1 743 69 69 GLY N N 102.458 0.1 1 744 70 70 ILE H H 8.528 0.01 1 745 70 70 ILE HA H 3.708 0.01 1 746 70 70 ILE HB H 1.973 0.01 1 747 70 70 ILE HG12 H 1.369 0.01 . 748 70 70 ILE HG13 H 0.629 0.01 . 749 70 70 ILE HG2 H 0.669 0.01 1 750 70 70 ILE HD1 H 0.061 0.01 1 751 70 70 ILE C C 174.618 0.15 1 752 70 70 ILE CA C 66.734 0.1 1 753 70 70 ILE CB C 34.085 0.1 1 754 70 70 ILE CG1 C 30.534 0.1 1 755 70 70 ILE CG2 C 17.494 0.1 1 756 70 70 ILE CD1 C 11.749 0.1 1 757 70 70 ILE N N 120.127 0.1 1 758 71 71 PRO HA H 4.299 0.01 1 759 71 71 PRO HB2 H 2.461 0.01 . 760 71 71 PRO HB3 H 2.461 0.01 . 761 71 71 PRO HG2 H 2.171 0.01 . 762 71 71 PRO HG3 H 2.171 0.01 . 763 71 71 PRO HD2 H 3.456 0.01 . 764 71 71 PRO HD3 H 3.025 0.01 . 765 71 71 PRO C C 175.129 0.15 1 766 71 71 PRO CA C 65.279 0.1 1 767 71 71 PRO CB C 31.213 0.1 1 768 71 71 PRO CG C 29.203 0.1 1 769 71 71 PRO CD C 51.537 0.1 1 770 72 72 LYS H H 7.154 0.01 1 771 72 72 LYS HA H 4.211 0.01 1 772 72 72 LYS HB2 H 1.829 0.01 . 773 72 72 LYS HB3 H 1.829 0.01 . 774 72 72 LYS HG2 H 1.491 0.01 . 775 72 72 LYS HG3 H 1.491 0.01 . 776 72 72 LYS HE2 H 3.076 0.01 . 777 72 72 LYS HE3 H 3.076 0.01 . 778 72 72 LYS C C 175.539 0.15 1 779 72 72 LYS CA C 54.526 0.1 1 780 72 72 LYS CB C 30.966 0.1 1 781 72 72 LYS CG C 25.012 0.1 1 782 72 72 LYS CE C 43.233 0.1 1 783 72 72 LYS N N 112.12 0.1 1 784 73 73 LEU H H 8.155 0.01 1 785 73 73 LEU HA H 4.833 0.01 1 786 73 73 LEU HB2 H 1.852 0.01 . 787 73 73 LEU HB3 H 1.268 0.01 . 788 73 73 LEU HG H 1.737 0.01 1 789 73 73 LEU HD1 H 0.537 0.01 . 790 73 73 LEU HD2 H 0.431 0.01 . 791 73 73 LEU C C 173.099 0.15 1 792 73 73 LEU CA C 53.319 0.1 1 793 73 73 LEU CB C 42.575 0.1 1 794 73 73 LEU CG C 27.341 0.1 1 795 73 73 LEU CD1 C 25.278 0.1 . 796 73 73 LEU CD2 C 23.346 0.1 . 797 73 73 LEU N N 124.121 0.1 1 798 74 74 SER H H 8.504 0.01 1 799 74 74 SER HA H 4.667 0.01 1 800 74 74 SER HB2 H 3.561 0.01 . 801 74 74 SER HB3 H 2.127 0.01 . 802 74 74 SER C C 176.415 0.15 1 803 74 74 SER CA C 54.737 0.1 1 804 74 74 SER CB C 65.662 0.1 1 805 74 74 SER N N 109.152 0.1 1 806 75 75 VAL H H 7.322 0.01 1 807 75 75 VAL HA H 3.031 0.01 1 808 75 75 VAL HB H 1.691 0.01 1 809 75 75 VAL HG1 H 0.832 0.01 . 810 75 75 VAL HG2 H 0.766 0.01 . 811 75 75 VAL C C 176.196 0.15 1 812 75 75 VAL CA C 66.961 0.1 1 813 75 75 VAL CB C 31.695 0.1 1 814 75 75 VAL CG1 C 23.895 0.1 . 815 75 75 VAL CG2 C 21.399 0.1 . 816 75 75 VAL N N 118.974 0.1 1 817 76 76 GLY H H 9.026 0.01 1 818 76 76 GLY HA2 H 4.309 0.01 . 819 76 76 GLY HA3 H 3.706 0.01 . 820 76 76 GLY C C 173.731 0.15 1 821 76 76 GLY CA C 44.29 0.1 1 822 76 76 GLY N N 117.172 0.1 1 823 77 77 GLU H H 8.655 0.01 1 824 77 77 GLU HA H 3.779 0.01 1 825 77 77 GLU HB2 H 2.076 0.01 . 826 77 77 GLU HB3 H 2.076 0.01 . 827 77 77 GLU HG2 H 1.989 0.01 . 828 77 77 GLU HG3 H 1.989 0.01 . 829 77 77 GLU C C 174.77 0.15 1 830 77 77 GLU CA C 57.221 0.1 1 831 77 77 GLU CB C 31.622 0.1 1 832 77 77 GLU CG C 35.747 0.1 1 833 77 77 GLU N N 124.269 0.1 1 834 78 78 LYS H H 8.003 0.01 1 835 78 78 LYS HA H 5.51 0.01 1 836 78 78 LYS HB2 H 1.699 0.01 . 837 78 78 LYS HB3 H 1.585 0.01 . 838 78 78 LYS HG2 H 1.083 0.01 . 839 78 78 LYS HG3 H 1.083 0.01 . 840 78 78 LYS HD2 H 1.543 0.01 . 841 78 78 LYS HD3 H 1.543 0.01 . 842 78 78 LYS HE2 H 2.746 0.01 . 843 78 78 LYS HE3 H 2.746 0.01 . 844 78 78 LYS C C 175.45 0.15 1 845 78 78 LYS CA C 54.333 0.1 1 846 78 78 LYS CB C 35.124 0.1 1 847 78 78 LYS CG C 25.625 0.1 1 848 78 78 LYS CD C 29.387 0.1 1 849 78 78 LYS CE C 41.983 0.1 1 850 78 78 LYS N N 120.868 0.1 1 851 79 79 ALA H H 9.224 0.01 1 852 79 79 ALA HA H 4.889 0.01 1 853 79 79 ALA HB H 1.192 0.01 1 854 79 79 ALA C C 173.156 0.15 1 855 79 79 ALA CA C 50.776 0.1 1 856 79 79 ALA CB C 24.477 0.1 1 857 79 79 ALA N N 126.137 0.1 1 858 80 80 ARG H H 9.154 0.01 1 859 80 80 ARG HA H 5.598 0.01 1 860 80 80 ARG HB2 H 1.795 0.01 . 861 80 80 ARG HB3 H 1.795 0.01 . 862 80 80 ARG HG2 H 1.511 0.01 . 863 80 80 ARG HG3 H 1.511 0.01 . 864 80 80 ARG HD2 H 3.082 0.01 . 865 80 80 ARG HD3 H 3.082 0.01 . 866 80 80 ARG C C 175.791 0.15 1 867 80 80 ARG CA C 54.279 0.1 1 868 80 80 ARG CB C 33.338 0.1 1 869 80 80 ARG CG C 27.055 0.1 1 870 80 80 ARG CD C 43.281 0.1 1 871 80 80 ARG N N 121.698 0.1 1 872 81 81 LEU H H 10.019 0.01 1 873 81 81 LEU HA H 5.491 0.01 1 874 81 81 LEU HB2 H 1.84 0.01 . 875 81 81 LEU HB3 H 1.322 0.01 . 876 81 81 LEU HG H 1.601 0.01 1 877 81 81 LEU HD1 H 0.633 0.01 . 878 81 81 LEU HD2 H 0.633 0.01 . 879 81 81 LEU C C 175.677 0.15 1 880 81 81 LEU CA C 53.209 0.1 1 881 81 81 LEU CB C 44.754 0.1 1 882 81 81 LEU CG C 28.232 0.1 1 883 81 81 LEU CD1 C 25.195 0.1 . 884 81 81 LEU CD2 C 25.195 0.1 . 885 81 81 LEU N N 128.958 0.1 1 886 82 82 THR H H 9.192 0.01 1 887 82 82 THR HA H 4.943 0.01 1 888 82 82 THR HB H 4.017 0.01 1 889 82 82 THR HG2 H 0.985 0.01 1 890 82 82 THR C C 174.655 0.15 1 891 82 82 THR CA C 63.095 0.1 1 892 82 82 THR CB C 68.875 0.1 1 893 82 82 THR CG2 C 20.649 0.1 1 894 82 82 THR N N 122.024 0.1 1 895 83 83 ILE H H 9.907 0.01 1 896 83 83 ILE HA H 4.589 0.01 1 897 83 83 ILE HB H 2.044 0.01 1 898 83 83 ILE HG12 H 1.838 0.01 . 899 83 83 ILE HG13 H 1.082 0.01 . 900 83 83 ILE HG2 H 0.997 0.01 1 901 83 83 ILE HD1 H 0.993 0.01 1 902 83 83 ILE C C 171.725 0.15 1 903 83 83 ILE CA C 58.565 0.1 1 904 83 83 ILE CB C 40.954 0.1 1 905 83 83 ILE CG1 C 27.317 0.1 1 906 83 83 ILE CG2 C 19.994 0.1 1 907 83 83 ILE CD1 C 15.337 0.1 1 908 83 83 ILE N N 127.917 0.1 1 909 84 84 PRO HA H 4.636 0.01 1 910 84 84 PRO HB2 H 2.365 0.01 . 911 84 84 PRO HB3 H 2.365 0.01 . 912 84 84 PRO HG2 H 2.078 0.01 . 913 84 84 PRO HG3 H 1.849 0.01 . 914 84 84 PRO HD2 H 3.897 0.01 . 915 84 84 PRO HD3 H 3.281 0.01 . 916 84 84 PRO C C 175.867 0.15 1 917 84 84 PRO CA C 62.663 0.1 1 918 84 84 PRO CB C 33.753 0.1 1 919 84 84 PRO CG C 27.834 0.1 1 920 84 84 PRO CD C 51.925 0.1 1 921 85 85 GLY H H 8.484 0.01 1 922 85 85 GLY HA2 H 3.933 0.01 . 923 85 85 GLY HA3 H 3.542 0.01 . 924 85 85 GLY C C 174.66 0.01 1 925 85 85 GLY CA C 48.569 0.01 1 926 85 85 GLY N N 107.36 0.1 1 927 86 86 PRO HA H 4.315 0.01 1 928 86 86 PRO HB2 H 2.461 0.01 . 929 86 86 PRO HB3 H 2.461 0.01 . 930 86 86 PRO HG2 H 2.174 0.01 . 931 86 86 PRO HG3 H 2.174 0.01 . 932 86 86 PRO HD2 H 3.025 0.01 . 933 86 86 PRO HD3 H 3.00 0.01 . 934 86 86 PRO C C 176.964 0.15 1 935 86 86 PRO CA C 65.226 0.1 1 936 86 86 PRO CB C 31.213 0.1 1 937 86 86 PRO CG C 29.037 0.1 1 938 86 86 PRO CD C 51.537 0.1 1 939 87 87 TYR H H 8.168 0.01 1 940 87 87 TYR HA H 4.451 0.01 1 941 87 87 TYR HB2 H 2.749 0.01 . 942 87 87 TYR HB3 H 2.749 0.01 . 943 87 87 TYR HD1 H 6.645 0.01 . 944 87 87 TYR HD2 H 6.645 0.01 . 945 87 87 TYR HE1 H 6.594 0.01 . 946 87 87 TYR HE2 H 6.594 0.01 . 947 87 87 TYR C C 172.866 0.15 1 948 87 87 TYR CA C 57.681 0.1 1 949 87 87 TYR CB C 38.988 0.1 1 950 87 87 TYR CD1 C 131.325 0.1 . 951 87 87 TYR CD2 C 131.325 0.1 . 952 87 87 TYR CE1 C 118.371 0.1 . 953 87 87 TYR CE2 C 118.371 0.1 . 954 87 87 TYR N N 118.04 0.1 1 955 88 88 ALA H H 8.096 0.01 1 956 88 88 ALA HA H 4.323 0.01 1 957 88 88 ALA HB H 1.371 0.01 1 958 88 88 ALA C C 175.979 0.15 1 959 88 88 ALA CA C 51.319 0.1 1 960 88 88 ALA CB C 18.433 0.1 1 961 88 88 ALA N N 126.667 0.1 1 962 89 89 TYR H H 9.583 0.01 1 963 89 89 TYR HA H 4.434 0.01 1 964 89 89 TYR HB2 H 3.238 0.01 . 965 89 89 TYR HB3 H 2.704 0.01 . 966 89 89 TYR HD1 H 7.08 0.01 . 967 89 89 TYR HD2 H 7.08 0.01 . 968 89 89 TYR HE1 H 6.495 0.01 . 969 89 89 TYR HE2 H 6.495 0.01 . 970 89 89 TYR C C 176.695 0.15 1 971 89 89 TYR CA C 59.656 0.1 1 972 89 89 TYR CB C 37.716 0.1 1 973 89 89 TYR CD1 C 132.673 0.1 . 974 89 89 TYR CD2 C 132.673 0.1 . 975 89 89 TYR CE1 C 117.609 0.1 . 976 89 89 TYR CE2 C 117.609 0.1 . 977 89 89 TYR N N 121.776 0.1 1 978 90 90 GLY H H 8.259 0.01 1 979 90 90 GLY HA2 H 4.059 0.01 . 980 90 90 GLY HA3 H 3.377 0.01 . 981 90 90 GLY C C 173.453 0.15 1 982 90 90 GLY CA C 45.947 0.1 1 983 90 90 GLY N N 108.719 0.1 1 984 91 91 PRO HA H 4.174 0.01 1 985 91 91 PRO HB2 H 2.348 0.01 . 986 91 91 PRO HB3 H 1.915 0.01 . 987 91 91 PRO HG2 H 2.015 0.01 . 988 91 91 PRO HG3 H 2.015 0.01 . 989 91 91 PRO HD2 H 3.917 0.01 . 990 91 91 PRO HD3 H 3.537 0.01 . 991 91 91 PRO C C 176.097 0.15 1 992 91 91 PRO CA C 64.404 0.1 1 993 91 91 PRO CB C 32.378 0.1 1 994 91 91 PRO CG C 26.977 0.1 1 995 91 91 PRO CD C 50.801 0.1 1 996 92 92 ARG H H 7.7 0.01 1 997 92 92 ARG HA H 4.115 0.01 1 998 92 92 ARG HB2 H 1.824 0.01 . 999 92 92 ARG HB3 H 1.621 0.01 . 1000 92 92 ARG C C 178.244 0.15 1 1001 92 92 ARG CA C 57.396 0.1 1 1002 92 92 ARG CB C 30.956 0.1 1 1003 92 92 ARG N N 113.96 0.1 1 1004 93 93 GLY H H 7.000 0.01 1 1005 93 93 GLY HA2 H 3.649 0.01 . 1006 93 93 GLY HA3 H 3.57 0.01 . 1007 93 93 GLY C C 171.767 0.15 1 1008 93 93 GLY CA C 45.861 0.1 1 1009 93 93 GLY N N 103.674 0.1 1 1010 94 94 PHE H H 8.845 0.01 1 1011 94 94 PHE HA H 4.64 0.01 1 1012 94 94 PHE HB2 H 2.518 0.01 . 1013 94 94 PHE HB3 H 2.518 0.01 . 1014 94 94 PHE HD1 H 6.541 0.01 . 1015 94 94 PHE HD2 H 6.541 0.01 . 1016 94 94 PHE HE1 H 6.616 0.01 . 1017 94 94 PHE HE2 H 6.616 0.01 . 1018 94 94 PHE HZ H 6.725 0.01 . 1019 94 94 PHE C C 174.518 0.15 1 1020 94 94 PHE CB C 40.079 0.1 1 1021 94 94 PHE CD1 C 131.501 0.1 1 1022 94 94 PHE CD2 C 131.501 0.1 1 1023 94 94 PHE N N 123.47 0.1 1 1024 96 96 GLY H H 8.451 0.01 1 1025 96 96 GLY HA2 H 4.185 0.01 . 1026 96 96 GLY HA3 H 3.568 0.01 . 1027 96 96 GLY C C 173.601 0.15 1 1028 96 96 GLY CA C 45.486 0.1 1 1029 96 96 GLY N N 110.752 0.1 1 1030 97 97 LEU H H 8.072 0.01 1 1031 97 97 LEU HA H 4.658 0.01 1 1032 97 97 LEU HB2 H 1.426 0.01 . 1033 97 97 LEU HB3 H 1.426 0.01 . 1034 97 97 LEU HG H 1.469 0.01 1 1035 97 97 LEU HD1 H 0.855 0.01 . 1036 97 97 LEU HD2 H 0.791 0.01 . 1037 97 97 LEU C C 175.166 0.15 1 1038 97 97 LEU CA C 56.379 0.1 1 1039 97 97 LEU CB C 47.727 0.1 1 1040 97 97 LEU CG C 27.005 0.1 1 1041 97 97 LEU CD1 C 24.314 0.1 . 1042 97 97 LEU CD2 C 24.189 0.1 . 1043 97 97 LEU N N 119.927 0.1 1 1044 98 98 ILE H H 8.531 0.01 1 1045 98 98 ILE HA H 4.521 0.01 1 1046 98 98 ILE HB H 1.365 0.01 1 1047 98 98 ILE HG12 H 0.919 0.01 . 1048 98 98 ILE HG13 H 0.195 0.01 . 1049 98 98 ILE HG2 H 0.853 0.01 1 1050 98 98 ILE HD1 H -0.05 0.01 1 1051 98 98 ILE C C 174.07 0.15 1 1052 98 98 ILE CA C 57.282 0.1 1 1053 98 98 ILE CB C 41.763 0.1 1 1054 98 98 ILE CG1 C 26.524 0.1 1 1055 98 98 ILE CG2 C 18.062 0.1 1 1056 98 98 ILE CD1 C 13.223 0.1 1 1057 98 98 ILE N N 116.993 0.1 1 1058 99 99 PRO HA H 4.748 0.01 1 1059 99 99 PRO HB2 H 2.395 0.01 . 1060 99 99 PRO HB3 H 1.824 0.01 . 1061 99 99 PRO HG2 H 1.944 0.01 . 1062 99 99 PRO HG3 H 1.944 0.01 . 1063 99 99 PRO HD2 H 3.773 0.01 . 1064 99 99 PRO HD3 H 3.352 0.01 . 1065 99 99 PRO CA C 61.774 0.15 1 1066 99 99 PRO CB C 30.987 0.1 1 1067 99 99 PRO CG C 26.617 0.1 1 1068 99 99 PRO CD C 51.897 0.1 1 1069 100 100 PRO HA H 3.701 0.01 1 1070 100 100 PRO HB2 H 1.653 0.01 . 1071 100 100 PRO HB3 H 1.653 0.01 . 1072 100 100 PRO HG2 H 1.971 0.01 . 1073 100 100 PRO HG3 H 1.971 0.01 . 1074 100 100 PRO HD2 H 3.463 0.01 . 1075 100 100 PRO HD3 H 3.463 0.01 . 1076 100 100 PRO C C 175.955 0.15 1 1077 100 100 PRO CA C 64.076 0.1 1 1078 100 100 PRO CB C 33.188 0.1 1 1079 100 100 PRO CG C 28.408 0.1 1 1080 100 100 PRO CD C 50.836 0.1 1 1081 101 101 ASN H H 8.365 0.01 1 1082 101 101 ASN HA H 3.815 0.01 1 1083 101 101 ASN HB2 H 2.883 0.01 . 1084 101 101 ASN HB3 H 2.733 0.01 . 1085 101 101 ASN HD21 H 6.989 0.01 . 1086 101 101 ASN HD22 H 7.633 0.01 . 1087 101 101 ASN C C 173.471 0.15 1 1088 101 101 ASN CA C 54.142 0.1 1 1089 101 101 ASN CB C 37.296 0.1 1 1090 101 101 ASN CG C 179.781 0.1 1 1091 101 101 ASN N N 117.312 0.1 1 1092 101 101 ASN ND2 N 115.562 0.1 1 1093 102 102 ALA H H 7.37 0.01 1 1094 102 102 ALA HA H 4.182 0.01 1 1095 102 102 ALA HB H 1.201 0.01 1 1096 102 102 ALA C C 176.792 0.15 1 1097 102 102 ALA CA C 52.991 0.1 1 1098 102 102 ALA CB C 20.434 0.1 1 1099 102 102 ALA N N 122.296 0.1 1 1100 103 103 THR H H 8.41 0.01 1 1101 103 103 THR HA H 4.759 0.01 1 1102 103 103 THR HB H 3.856 0.01 1 1103 103 103 THR HG2 H 0.879 0.01 1 1104 103 103 THR C C 173.402 0.15 1 1105 103 103 THR CA C 62.394 0.1 1 1106 103 103 THR CB C 69.409 0.1 1 1107 103 103 THR CG2 C 21.939 0.1 1 1108 103 103 THR N N 120.444 0.1 1 1109 104 104 LEU H H 8.763 0.01 1 1110 104 104 LEU HA H 4.941 0.01 1 1111 104 104 LEU HB2 H 1.709 0.01 . 1112 104 104 LEU HB3 H 1.709 0.01 . 1113 104 104 LEU HG H 1.082 0.01 1 1114 104 104 LEU HD1 H 0.569 0.01 . 1115 104 104 LEU HD2 H 0.569 0.01 . 1116 104 104 LEU C C 174.685 0.15 1 1117 104 104 LEU CA C 52.793 0.1 1 1118 104 104 LEU CB C 45.744 0.1 1 1119 104 104 LEU CG C 27.258 0.1 1 1120 104 104 LEU CD1 C 22.76 0.1 . 1121 104 104 LEU CD2 C 22.76 0.1 . 1122 104 104 LEU N N 125.306 0.1 1 1123 105 105 ILE H H 8.814 0.01 1 1124 105 105 ILE HA H 4.991 0.01 1 1125 105 105 ILE HB H 1.813 0.01 1 1126 105 105 ILE HG12 H 1.255 0.01 . 1127 105 105 ILE HG13 H 1.049 0.01 . 1128 105 105 ILE HG2 H 0.683 0.01 1 1129 105 105 ILE HD1 H 0.708 0.01 1 1130 105 105 ILE C C 175.794 0.15 1 1131 105 105 ILE CA C 60.231 0.1 1 1132 105 105 ILE CB C 38.368 0.1 1 1133 105 105 ILE CG1 C 28.376 0.1 1 1134 105 105 ILE CG2 C 18.243 0.1 1 1135 105 105 ILE CD1 C 14.377 0.1 1 1136 105 105 ILE N N 122.492 0.1 1 1137 106 106 PHE H H 9.679 0.01 1 1138 106 106 PHE HA H 5.927 0.01 1 1139 106 106 PHE HB2 H 2.827 0.01 . 1140 106 106 PHE HB3 H 2.827 0.01 . 1141 106 106 PHE HD1 H 7.30 0.01 . 1142 106 106 PHE HD2 H 7.30 0.01 . 1143 106 106 PHE HE1 H 7.323 0.01 . 1144 106 106 PHE HE2 H 7.323 0.01 . 1145 106 106 PHE HZ H 7.493 0.01 1 1146 106 106 PHE C C 174.925 0.15 1 1147 106 106 PHE CA C 55.588 0.1 1 1148 106 106 PHE CB C 43.399 0.1 1 1149 106 106 PHE CD1 C 131.911 0.1 . 1150 106 106 PHE CD2 C 131.911 0.1 . 1151 106 106 PHE CE1 C 130.285 0.1 . 1152 106 106 PHE CE2 C 130.285 0.1 . 1153 106 106 PHE CZ C 131.151 0.1 1 1154 106 106 PHE N N 122.394 0.1 1 1155 107 107 ASP H H 8.818 0.01 1 1156 107 107 ASP HA H 5.332 0.01 1 1157 107 107 ASP HB2 H 2.501 0.01 . 1158 107 107 ASP HB3 H 2.501 0.01 . 1159 107 107 ASP C C 175.92 0.15 1 1160 107 107 ASP CA C 54.357 0.1 1 1161 107 107 ASP CB C 41.101 0.1 1 1162 107 107 ASP N N 126.118 0.1 1 1163 108 108 VAL H H 9.305 0.01 1 1164 108 108 VAL HA H 4.908 0.01 1 1165 108 108 VAL HB H 1.627 0.01 1 1166 108 108 VAL HG1 H 0.476 0.01 . 1167 108 108 VAL HG2 H 0.532 0.01 . 1168 108 108 VAL C C 172.886 0.15 1 1169 108 108 VAL CA C 60.566 0.1 1 1170 108 108 VAL CB C 35.517 0.1 1 1171 108 108 VAL CG1 C 21.119 0.1 . 1172 108 108 VAL CG2 C 21.076 0.1 . 1173 108 108 VAL N N 122.131 0.1 1 1174 109 109 GLU H H 8.91 0.01 1 1175 109 109 GLU HA H 5.299 0.01 1 1176 109 109 GLU HB2 H 1.635 0.01 . 1177 109 109 GLU HB3 H 1.635 0.01 . 1178 109 109 GLU HG2 H 1.853 0.01 . 1179 109 109 GLU HG3 H 1.853 0.01 . 1180 109 109 GLU C C 175.412 0.15 1 1181 109 109 GLU CA C 53.659 0.1 1 1182 109 109 GLU CB C 33.19 0.1 1 1183 109 109 GLU CG C 35.629 0.1 1 1184 109 109 GLU N N 126.833 0.1 1 1185 110 110 LEU H H 8.342 0.01 1 1186 110 110 LEU HA H 4.494 0.01 1 1187 110 110 LEU HB2 H 0.809 0.01 . 1188 110 110 LEU HB3 H 0.809 0.01 . 1189 110 110 LEU HG H 1.14 0.01 1 1190 110 110 LEU HD1 H 0.442 0.01 . 1191 110 110 LEU HD2 H 0.69 0.01 . 1192 110 110 LEU C C 174.477 0.15 1 1193 110 110 LEU CA C 54.246 0.1 1 1194 110 110 LEU CB C 41.085 0.1 1 1195 110 110 LEU CG C 28.34 0.1 1 1196 110 110 LEU CD1 C 26.632 0.1 . 1197 110 110 LEU CD2 C 24.071 0.1 . 1198 110 110 LEU N N 127.731 0.1 1 1199 111 111 LEU H H 8.684 0.01 1 1200 111 111 LEU HA H 4.232 0.01 1 1201 111 111 LEU HB2 H 1.267 0.01 . 1202 111 111 LEU HB3 H 1.267 0.01 . 1203 111 111 LEU HG H 0.577 0.01 1 1204 111 111 LEU HD1 H 0.688 0.01 . 1205 111 111 LEU HD2 H 0.687 0.01 . 1206 111 111 LEU C C 177.557 0.15 1 1207 111 111 LEU CA C 56.782 0.1 1 1208 111 111 LEU CB C 42.585 0.1 1 1209 111 111 LEU CG C 26.293 0.1 1 1210 111 111 LEU CD1 C 22.871 0.1 . 1211 111 111 LEU CD2 C 22.871 0.1 . 1212 111 111 LEU N N 128.421 0.1 1 1213 112 112 LYS H H 7.467 0.01 1 1214 112 112 LYS HA H 4.224 0.01 1 1215 112 112 LYS HB2 H 1.541 0.01 . 1216 112 112 LYS HB3 H 1.541 0.01 . 1217 112 112 LYS HG2 H 1.226 0.01 . 1218 112 112 LYS HG3 H 1.226 0.01 . 1219 112 112 LYS HD2 H 1.508 0.01 . 1220 112 112 LYS HD3 H 1.508 0.01 . 1221 112 112 LYS HE2 H 2.857 0.01 . 1222 112 112 LYS HE3 H 2.857 0.01 . 1223 112 112 LYS C C 173.278 0.15 1 1224 112 112 LYS CA C 56.239 0.1 1 1225 112 112 LYS CB C 37.073 0.1 1 1226 112 112 LYS CG C 24.858 0.1 1 1227 112 112 LYS CD C 27.961 0.1 1 1228 112 112 LYS CE C 42.108 0.1 1 1229 112 112 LYS N N 115.123 0.1 1 1230 113 113 VAL H H 8.223 0.01 1 1231 113 113 VAL HA H 4.258 0.01 1 1232 113 113 VAL HB H 1.583 0.01 1 1233 113 113 VAL HG1 H 0.596 0.01 . 1234 113 113 VAL HG2 H 0.596 0.01 . 1235 113 113 VAL C C 173.771 0.15 1 1236 113 113 VAL CA C 61.818 0.1 1 1237 113 113 VAL CB C 33.311 0.1 1 1238 113 113 VAL CG1 C 22.714 0.1 . 1239 113 113 VAL CG2 C 22.15 0.1 . 1240 113 113 VAL N N 123.705 0.1 1 1241 114 114 ASN H H 9.356 0.01 1 1242 114 114 ASN HA H 4.043 0.01 1 1243 114 114 ASN HB2 H 2.763 0.01 . 1244 114 114 ASN HB3 H 2.763 0.01 . 1245 114 114 ASN HD21 H 6.694 0.01 . 1246 114 114 ASN HD22 H 7.578 0.01 . 1247 114 114 ASN C C 178.715 0.15 1 1248 114 114 ASN CA C 56.075 0.1 1 1249 114 114 ASN CB C 38.974 0.1 1 1250 114 114 ASN CG C 178.827 0.1 1 1251 114 114 ASN N N 127.51 0.1 1 1252 114 114 ASN ND2 N 114.854 0.1 1 stop_ save_