data_25773 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N assignments of Trappin-2 ; _BMRB_accession_number 25773 _BMRB_flat_file_name bmr25773.str _Entry_type original _Submission_date 2015-08-26 _Accession_date 2015-08-26 _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 LOTH Karine . . 2 'Abou Ibrahim Alami' Soha . . 3 Habes Chahrazed . . 4 Zani Marie-Louise . . 5 Delmas Agnes . . 6 Moreau Thierry . . 7 Landon Celine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 401 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-04 update BMRB 'update entry citation' 2016-03-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25771 Cementoin 25772 Elafin stop_ _Original_release_date 2016-03-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Complete assignment of 15N, 13C Trappin-2 and 1H assignment of its two domains, Elafin and Cementoin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26878852 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loth Karine . . 2 'Abou Ibrahim Alami' Soha . . 3 Habes Chahrazed . . 4 Zani Marie-Louise . . 5 Delmas Agnes . . 6 Moreau Thierry . . 7 Landon Celine . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 223 _Page_last 226 _Year 2016 _Details . loop_ _Keyword Cementoin Elafin 'Inflammatory lung diseases' 'Protease inhibitor' 'Serine proteases' Trappin-2 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Trappin-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Trappin-2 $Trappin-2 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_Trappin-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Trappin-2 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; AVTGVPVKGQDTVKGRVPFN GQDPVKGQVSVKGQDKVKAQ EPVKGPVSTKPGSCPIILIR CAMLNPPNRCLKDTDCPGIK KCCEGSCGMACFVPQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 VAL 3 3 THR 4 4 GLY 5 5 VAL 6 6 PRO 7 7 VAL 8 8 LYS 9 9 GLY 10 10 GLN 11 11 ASP 12 12 THR 13 13 VAL 14 14 LYS 15 15 GLY 16 16 ARG 17 17 VAL 18 18 PRO 19 19 PHE 20 20 ASN 21 21 GLY 22 22 GLN 23 23 ASP 24 24 PRO 25 25 VAL 26 26 LYS 27 27 GLY 28 28 GLN 29 29 VAL 30 30 SER 31 31 VAL 32 32 LYS 33 33 GLY 34 34 GLN 35 35 ASP 36 36 LYS 37 37 VAL 38 38 LYS 39 39 ALA 40 40 GLN 41 41 GLU 42 42 PRO 43 43 VAL 44 44 LYS 45 45 GLY 46 46 PRO 47 47 VAL 48 48 SER 49 49 THR 50 50 LYS 51 51 PRO 52 52 GLY 53 53 SER 54 54 CYS 55 55 PRO 56 56 ILE 57 57 ILE 58 58 LEU 59 59 ILE 60 60 ARG 61 61 CYS 62 62 ALA 63 63 MET 64 64 LEU 65 65 ASN 66 66 PRO 67 67 PRO 68 68 ASN 69 69 ARG 70 70 CYS 71 71 LEU 72 72 LYS 73 73 ASP 74 74 THR 75 75 ASP 76 76 CYS 77 77 PRO 78 78 GLY 79 79 ILE 80 80 LYS 81 81 LYS 82 82 CYS 83 83 CYS 84 84 GLU 85 85 GLY 86 86 SER 87 87 CYS 88 88 GLY 89 89 MET 90 90 ALA 91 91 CYS 92 92 PHE 93 93 VAL 94 94 PRO 95 95 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Trappin-2 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Trappin-2 'recombinant technology' . Pichia pastoris GS115 pPIC9 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 $Trappin-2 0.3 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Ccpnmr _Saveframe_category software _Name Ccpnmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHAHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHAHB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-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' 300 . mM pH 6.1 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '3D HNHAHB' '3D HN(CA)CO' '3D HCCH-TOCSY' 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 Trappin-2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.136 0.02 1 2 1 1 ALA HB H 1.506 0.02 1 3 1 1 ALA C C 173.757 0.2 1 4 1 1 ALA CA C 51.725 0.2 1 5 1 1 ALA CB C 19.649 0.2 1 6 2 2 VAL H H 8.597 0.02 1 7 2 2 VAL HA H 4.240 0.02 1 8 2 2 VAL HB H 2.077 0.02 1 9 2 2 VAL HG1 H 0.957 0.02 1 10 2 2 VAL HG2 H 0.961 0.02 1 11 2 2 VAL C C 176.329 0.2 1 12 2 2 VAL CA C 62.246 0.2 1 13 2 2 VAL CB C 32.515 0.2 1 14 2 2 VAL CG1 C 20.351 0.2 1 15 2 2 VAL CG2 C 21.182 0.2 1 16 2 2 VAL N N 119.411 0.2 1 17 3 3 THR H H 8.391 0.02 1 18 3 3 THR HA H 4.356 0.02 1 19 3 3 THR HB H 4.186 0.02 1 20 3 3 THR HG2 H 1.194 0.02 1 21 3 3 THR C C 174.906 0.2 1 22 3 3 THR CA C 61.912 0.2 1 23 3 3 THR CB C 70.005 0.2 1 24 3 3 THR CG2 C 21.711 0.2 1 25 3 3 THR N N 118.849 0.2 1 26 4 4 GLY H H 8.492 0.02 1 27 4 4 GLY HA2 H 3.955 0.02 1 28 4 4 GLY HA3 H 3.953 0.02 1 29 4 4 GLY C C 173.748 0.2 1 30 4 4 GLY CA C 45.090 0.2 1 31 4 4 GLY N N 111.750 0.2 1 32 5 5 VAL H H 8.046 0.02 1 33 5 5 VAL HA H 4.408 0.02 1 34 5 5 VAL HB H 2.055 0.02 1 35 5 5 VAL HG1 H 0.934 0.02 1 36 5 5 VAL HG2 H 0.924 0.02 1 37 5 5 VAL C C 174.693 0.2 1 38 5 5 VAL CA C 59.960 0.2 1 39 5 5 VAL CB C 32.596 0.2 1 40 5 5 VAL CG1 C 20.945 0.2 1 41 5 5 VAL CG2 C 20.306 0.2 1 42 5 5 VAL N N 121.142 0.2 1 43 6 6 PRO HA H 4.309 0.02 1 44 6 6 PRO HB2 H 2.244 0.02 1 45 6 6 PRO HB3 H 1.826 0.02 1 46 6 6 PRO HG2 H 2.000 0.02 1 47 6 6 PRO HG3 H 2.000 0.02 1 48 6 6 PRO HD2 H 3.751 0.02 1 49 6 6 PRO HD3 H 3.846 0.02 1 50 6 6 PRO C C 174.307 0.2 1 51 6 6 PRO CA C 62.794 0.2 1 52 6 6 PRO CB C 32.163 0.2 1 53 6 6 PRO CG C 27.364 0.2 1 54 6 6 PRO CD C 50.680 0.2 1 55 7 7 VAL H H 8.333 0.02 1 56 7 7 VAL HA H 4.030 0.02 1 57 7 7 VAL HB H 2.018 0.02 1 58 7 7 VAL HG1 H 0.982 0.02 1 59 7 7 VAL HG2 H 0.924 0.02 1 60 7 7 VAL C C 176.271 0.2 1 61 7 7 VAL CA C 62.331 0.2 1 62 7 7 VAL CB C 32.598 0.2 1 63 7 7 VAL CG1 C 21.184 0.2 1 64 7 7 VAL CG2 C 21.184 0.2 1 65 7 7 VAL N N 120.003 0.2 1 66 8 8 LYS H H 8.505 0.02 1 67 8 8 LYS HA H 4.295 0.02 1 68 8 8 LYS HB2 H 1.788 0.02 1 69 8 8 LYS HB3 H 1.788 0.02 1 70 8 8 LYS HG2 H 1.423 0.02 1 71 8 8 LYS HG3 H 1.423 0.02 1 72 8 8 LYS HD2 H 1.658 0.02 1 73 8 8 LYS HD3 H 1.658 0.02 1 74 8 8 LYS HE2 H 2.987 0.02 1 75 8 8 LYS HE3 H 2.987 0.02 1 76 8 8 LYS C C 177.115 0.2 1 77 8 8 LYS CA C 56.563 0.2 1 78 8 8 LYS CB C 32.987 0.2 1 79 8 8 LYS CG C 24.807 0.2 1 80 8 8 LYS CD C 29.159 0.2 1 81 8 8 LYS CE C 42.155 0.2 1 82 8 8 LYS N N 126.123 0.2 1 83 9 9 GLY H H 8.593 0.02 1 84 9 9 GLY HA2 H 3.953 0.02 1 85 9 9 GLY HA3 H 3.953 0.02 1 86 9 9 GLY C C 174.218 0.2 1 87 9 9 GLY CA C 45.362 0.2 1 88 9 9 GLY N N 111.246 0.2 1 89 10 10 GLN H H 8.320 0.02 1 90 10 10 GLN HA H 4.328 0.02 1 91 10 10 GLN HB2 H 2.117 0.02 1 92 10 10 GLN HB3 H 1.952 0.02 1 93 10 10 GLN HG2 H 2.319 0.02 1 94 10 10 GLN HG3 H 2.349 0.02 1 95 10 10 GLN HE21 H 6.883 0.02 1 96 10 10 GLN HE22 H 7.602 0.02 1 97 10 10 GLN C C 176.009 0.2 1 98 10 10 GLN CA C 55.912 0.2 1 99 10 10 GLN CB C 29.580 0.2 1 100 10 10 GLN CG C 34.000 0.2 1 101 10 10 GLN N N 119.903 0.2 1 102 10 10 GLN NE2 N 112.855 0.2 1 103 11 11 ASP H H 8.570 0.02 1 104 11 11 ASP HA H 4.658 0.02 1 105 11 11 ASP HB2 H 2.699 0.02 1 106 11 11 ASP HB3 H 2.625 0.02 1 107 11 11 ASP C C 176.605 0.2 1 108 11 11 ASP CA C 54.407 0.2 1 109 11 11 ASP CB C 41.121 0.2 1 110 11 11 ASP N N 121.666 0.2 1 111 12 12 THR H H 8.157 0.02 1 112 12 12 THR HA H 4.310 0.02 1 113 12 12 THR HB H 4.206 0.02 1 114 12 12 THR HG2 H 1.185 0.02 1 115 12 12 THR C C 174.807 0.2 1 116 12 12 THR CA C 62.229 0.2 1 117 12 12 THR CB C 69.978 0.2 1 118 12 12 THR CG2 C 21.909 0.2 1 119 12 12 THR N N 114.517 0.2 1 120 13 13 VAL H H 8.202 0.02 1 121 13 13 VAL HA H 4.060 0.02 1 122 13 13 VAL HB H 2.062 0.02 1 123 13 13 VAL HG1 H 0.925 0.02 1 124 13 13 VAL HG2 H 0.925 0.02 1 125 13 13 VAL C C 176.385 0.2 1 126 13 13 VAL CA C 62.606 0.2 1 127 13 13 VAL CB C 32.654 0.2 1 128 13 13 VAL CG1 C 20.913 0.2 1 129 13 13 VAL CG2 C 20.913 0.2 1 130 13 13 VAL N N 123.068 0.2 1 131 14 14 LYS H H 8.478 0.02 1 132 14 14 LYS HA H 4.288 0.02 1 133 14 14 LYS HB2 H 1.807 0.02 1 134 14 14 LYS HB3 H 1.808 0.02 1 135 14 14 LYS HG2 H 1.433 0.02 1 136 14 14 LYS HG3 H 1.437 0.02 1 137 14 14 LYS HD2 H 1.686 0.02 1 138 14 14 LYS HD3 H 1.686 0.02 1 139 14 14 LYS HE2 H 2.997 0.02 1 140 14 14 LYS HE3 H 2.997 0.02 1 141 14 14 LYS C C 177.324 0.2 1 142 14 14 LYS CA C 56.628 0.2 1 143 14 14 LYS CB C 32.936 0.2 1 144 14 14 LYS CG C 24.774 0.2 1 145 14 14 LYS CD C 29.173 0.2 1 146 14 14 LYS CE C 42.194 0.2 1 147 14 14 LYS N N 125.521 0.2 1 148 15 15 GLY H H 8.566 0.02 1 149 15 15 GLY HA2 H 3.938 0.02 1 150 15 15 GLY HA3 H 3.934 0.02 1 151 15 15 GLY C C 174.482 0.2 1 152 15 15 GLY CA C 45.228 0.2 1 153 15 15 GLY N N 110.955 0.2 1 154 16 16 ARG H H 8.170 0.02 1 155 16 16 ARG HA H 4.357 0.02 1 156 16 16 ARG HB2 H 1.825 0.02 1 157 16 16 ARG HB3 H 1.731 0.02 1 158 16 16 ARG HG2 H 1.549 0.02 1 159 16 16 ARG HG3 H 1.628 0.02 1 160 16 16 ARG HD2 H 3.188 0.02 1 161 16 16 ARG HD3 H 3.186 0.02 1 162 16 16 ARG HE H 7.256 0.02 1 163 16 16 ARG C C 176.383 0.2 1 164 16 16 ARG CA C 55.988 0.2 1 165 16 16 ARG CB C 30.925 0.2 1 166 16 16 ARG CG C 27.243 0.2 1 167 16 16 ARG CD C 43.504 0.2 1 168 16 16 ARG N N 120.693 0.2 1 169 16 16 ARG NE N 84.941 0.2 1 170 17 17 VAL H H 8.315 0.02 1 171 17 17 VAL HA H 4.152 0.02 1 172 17 17 VAL HB H 2.063 0.02 1 173 17 17 VAL HG1 H 0.928 0.02 1 174 17 17 VAL HG2 H 0.929 0.02 1 175 17 17 VAL C C 174.688 0.2 1 176 17 17 VAL CA C 59.964 0.2 1 177 17 17 VAL CB C 32.708 0.2 1 178 17 17 VAL CG1 C 20.403 0.2 1 179 17 17 VAL CG2 C 21.158 0.2 1 180 17 17 VAL N N 123.561 0.2 1 181 18 18 PRO HA H 4.372 0.02 1 182 18 18 PRO HB2 H 2.247 0.02 1 183 18 18 PRO HB3 H 1.823 0.02 1 184 18 18 PRO HG2 H 1.975 0.02 1 185 18 18 PRO HG3 H 1.970 0.02 1 186 18 18 PRO HD2 H 3.660 0.02 1 187 18 18 PRO HD3 H 3.879 0.02 1 188 18 18 PRO C C 176.565 0.2 1 189 18 18 PRO CA C 63.135 0.2 1 190 18 18 PRO CB C 32.140 0.2 1 191 18 18 PRO CG C 27.441 0.2 1 192 18 18 PRO CD C 51.022 0.2 1 193 19 19 PHE H H 8.431 0.02 1 194 19 19 PHE HA H 4.561 0.02 1 195 19 19 PHE HB2 H 3.044 0.02 1 196 19 19 PHE HB3 H 3.124 0.02 1 197 19 19 PHE HD1 H 7.274 0.02 1 198 19 19 PHE HD2 H 7.274 0.02 1 199 19 19 PHE HE1 H 7.342 0.02 1 200 19 19 PHE HE2 H 7.342 0.02 1 201 19 19 PHE HZ H 7.302 0.02 1 202 19 19 PHE C C 175.636 0.2 1 203 19 19 PHE CA C 58.024 0.2 1 204 19 19 PHE CB C 39.539 0.2 1 205 19 19 PHE CD1 C 132.014 0.2 1 206 19 19 PHE CD2 C 132.014 0.2 1 207 19 19 PHE CE1 C 131.966 0.2 1 208 19 19 PHE CE2 C 131.966 0.2 1 209 19 19 PHE CZ C 130.035 0.2 1 210 19 19 PHE N N 121.342 0.2 1 211 20 20 ASN H H 8.427 0.02 1 212 20 20 ASN HA H 4.619 0.02 1 213 20 20 ASN HB2 H 2.705 0.02 1 214 20 20 ASN HB3 H 2.751 0.02 1 215 20 20 ASN HD21 H 7.650 0.02 1 216 20 20 ASN HD22 H 6.893 0.02 1 217 20 20 ASN C C 175.331 0.2 1 218 20 20 ASN CA C 52.888 0.2 1 219 20 20 ASN CB C 38.885 0.2 1 220 20 20 ASN CG C 178.237 0.2 1 221 20 20 ASN N N 122.108 0.2 1 222 20 20 ASN ND2 N 113.548 0.2 1 223 21 21 GLY H H 7.671 0.02 1 224 21 21 GLY HA2 H 3.835 0.02 1 225 21 21 GLY HA3 H 3.833 0.02 1 226 21 21 GLY C C 173.884 0.2 1 227 21 21 GLY CA C 45.557 0.2 1 228 21 21 GLY N N 108.664 0.2 1 229 22 22 GLN H H 8.141 0.02 1 230 22 22 GLN HA H 4.327 0.02 1 231 22 22 GLN HB2 H 2.062 0.02 1 232 22 22 GLN HB3 H 1.914 0.02 1 233 22 22 GLN HG2 H 2.274 0.02 1 234 22 22 GLN HE21 H 7.569 0.02 1 235 22 22 GLN HE22 H 6.890 0.02 1 236 22 22 GLN C C 175.513 0.2 1 237 22 22 GLN CA C 55.440 0.2 1 238 22 22 GLN CB C 29.694 0.2 1 239 22 22 GLN CG C 33.993 0.2 1 240 22 22 GLN N N 119.358 0.2 1 241 22 22 GLN NE2 N 112.855 0.2 1 242 23 23 ASP H H 8.430 0.02 1 243 23 23 ASP HA H 4.802 0.02 1 244 23 23 ASP HB2 H 2.511 0.02 1 245 23 23 ASP HB3 H 2.704 0.02 1 246 23 23 ASP C C 174.972 0.2 1 247 23 23 ASP CA C 52.619 0.2 1 248 23 23 ASP CB C 40.923 0.2 1 249 23 23 ASP N N 123.560 0.2 1 250 24 24 PRO HA H 4.448 0.02 1 251 24 24 PRO HB2 H 1.897 0.02 1 252 24 24 PRO HB3 H 2.239 0.02 1 253 24 24 PRO HG2 H 2.010 0.02 1 254 24 24 PRO HG3 H 2.010 0.02 1 255 24 24 PRO HD2 H 3.289 0.02 1 256 24 24 PRO HD3 H 3.289 0.02 1 257 24 24 PRO C C 177.196 0.2 1 258 24 24 PRO CA C 62.921 0.2 1 259 24 24 PRO CB C 32.266 0.2 1 260 24 24 PRO CG C 27.475 0.2 1 261 24 24 PRO CD C 50.982 0.2 1 262 25 25 VAL H H 8.260 0.02 1 263 25 25 VAL HA H 4.010 0.02 1 264 25 25 VAL HB H 2.058 0.02 1 265 25 25 VAL HG1 H 0.919 0.02 1 266 25 25 VAL HG2 H 0.919 0.02 1 267 25 25 VAL C C 176.479 0.2 1 268 25 25 VAL CA C 63.050 0.2 1 269 25 25 VAL CB C 32.303 0.2 1 270 25 25 VAL CG1 C 21.552 0.2 1 271 25 25 VAL CG2 C 21.137 0.2 1 272 25 25 VAL N N 120.492 0.2 1 273 26 26 LYS H H 8.324 0.02 1 274 26 26 LYS HA H 4.277 0.02 1 275 26 26 LYS HB2 H 1.813 0.02 1 276 26 26 LYS HB3 H 1.757 0.02 1 277 26 26 LYS HG2 H 1.439 0.02 1 278 26 26 LYS HG3 H 1.430 0.02 1 279 26 26 LYS HD2 H 1.675 0.02 1 280 26 26 LYS HD3 H 1.676 0.02 1 281 26 26 LYS HE2 H 2.986 0.02 1 282 26 26 LYS HE3 H 2.987 0.02 1 283 26 26 LYS C C 177.268 0.2 1 284 26 26 LYS CA C 56.603 0.2 1 285 26 26 LYS CB C 32.936 0.2 1 286 26 26 LYS CG C 24.761 0.2 1 287 26 26 LYS CD C 29.108 0.2 1 288 26 26 LYS CE C 42.181 0.2 1 289 26 26 LYS N N 124.708 0.2 1 290 27 27 GLY H H 8.425 0.02 1 291 27 27 GLY HA2 H 3.928 0.02 1 292 27 27 GLY HA3 H 3.929 0.02 1 293 27 27 GLY C C 173.992 0.2 1 294 27 27 GLY CA C 45.246 0.2 1 295 27 27 GLY N N 110.141 0.2 1 296 28 28 GLN H H 8.226 0.02 1 297 28 28 GLN HA H 4.360 0.02 1 298 28 28 GLN HB2 H 1.956 0.02 1 299 28 28 GLN HB3 H 2.049 0.02 1 300 28 28 GLN HG2 H 2.319 0.02 1 301 28 28 GLN HG3 H 2.319 0.02 1 302 28 28 GLN HE21 H 6.894 0.02 1 303 28 28 GLN HE22 H 7.594 0.02 1 304 28 28 GLN C C 176.178 0.2 1 305 28 28 GLN CA C 55.763 0.2 1 306 28 28 GLN CB C 29.596 0.2 1 307 28 28 GLN CG C 34.031 0.2 1 308 28 28 GLN N N 120.060 0.2 1 309 28 28 GLN NE2 N 112.855 0.2 1 310 29 29 VAL H H 8.309 0.02 1 311 29 29 VAL HA H 4.140 0.02 1 312 29 29 VAL HB H 2.057 0.02 1 313 29 29 VAL HG1 H 0.929 0.02 1 314 29 29 VAL HG2 H 0.917 0.02 1 315 29 29 VAL C C 176.247 0.2 1 316 29 29 VAL CA C 62.275 0.2 1 317 29 29 VAL CB C 32.787 0.2 1 318 29 29 VAL CG1 C 21.079 0.2 1 319 29 29 VAL CG2 C 21.079 0.2 1 320 29 29 VAL N N 121.969 0.2 1 321 30 30 SER H H 8.496 0.02 1 322 30 30 SER HA H 4.509 0.02 1 323 30 30 SER HB2 H 3.838 0.02 1 324 30 30 SER HB3 H 3.819 0.02 1 325 30 30 SER C C 174.484 0.2 1 326 30 30 SER CA C 58.074 0.2 1 327 30 30 SER CB C 63.818 0.2 1 328 30 30 SER N N 120.206 0.2 1 329 31 31 VAL H H 8.323 0.02 1 330 31 31 VAL HA H 4.136 0.02 1 331 31 31 VAL HB H 2.061 0.02 1 332 31 31 VAL HG1 H 0.919 0.02 1 333 31 31 VAL HG2 H 0.919 0.02 1 334 31 31 VAL C C 176.382 0.2 1 335 31 31 VAL CA C 62.310 0.2 1 336 31 31 VAL CB C 32.713 0.2 1 337 31 31 VAL CG1 C 20.382 0.2 1 338 31 31 VAL CG2 C 21.167 0.2 1 339 31 31 VAL N N 122.757 0.2 1 340 32 32 LYS H H 8.473 0.02 1 341 32 32 LYS HA H 4.269 0.02 1 342 32 32 LYS HB2 H 1.787 0.02 1 343 32 32 LYS HB3 H 1.787 0.02 1 344 32 32 LYS HG2 H 1.437 0.02 1 345 32 32 LYS HG3 H 1.437 0.02 1 346 32 32 LYS HD2 H 1.670 0.02 1 347 32 32 LYS HD3 H 1.670 0.02 1 348 32 32 LYS HE2 H 2.972 0.02 1 349 32 32 LYS HE3 H 2.972 0.02 1 350 32 32 LYS C C 177.150 0.2 1 351 32 32 LYS CA C 56.662 0.2 1 352 32 32 LYS CB C 32.847 0.2 1 353 32 32 LYS CG C 25.144 0.2 1 354 32 32 LYS CD C 29.377 0.2 1 355 32 32 LYS CE C 42.239 0.2 1 356 32 32 LYS N N 125.446 0.2 1 357 33 33 GLY H H 8.431 0.02 1 358 33 33 GLY HA2 H 3.938 0.02 1 359 33 33 GLY HA3 H 3.938 0.02 1 360 33 33 GLY C C 174.175 0.2 1 361 33 33 GLY CA C 45.059 0.2 1 362 33 33 GLY N N 110.161 0.2 1 363 34 34 GLN H H 8.344 0.02 1 364 34 34 GLN HA H 4.326 0.02 1 365 34 34 GLN HB2 H 2.111 0.02 1 366 34 34 GLN HB3 H 1.955 0.02 1 367 34 34 GLN HG2 H 2.385 0.02 1 368 34 34 GLN HG3 H 2.314 0.02 1 369 34 34 GLN HE21 H 7.575 0.02 1 370 34 34 GLN HE22 H 6.894 0.02 1 371 34 34 GLN C C 175.933 0.2 1 372 34 34 GLN CA C 55.814 0.2 1 373 34 34 GLN CB C 29.312 0.2 1 374 34 34 GLN CG C 33.993 0.2 1 375 34 34 GLN N N 119.884 0.2 1 376 34 34 GLN NE2 N 112.855 0.2 1 377 35 35 ASP H H 8.498 0.02 1 378 35 35 ASP HA H 4.549 0.02 1 379 35 35 ASP HB2 H 2.651 0.02 1 380 35 35 ASP HB3 H 2.605 0.02 1 381 35 35 ASP C C 176.415 0.2 1 382 35 35 ASP CA C 54.484 0.2 1 383 35 35 ASP CB C 40.797 0.2 1 384 35 35 ASP N N 121.551 0.2 1 385 36 36 LYS H H 8.268 0.02 1 386 36 36 LYS HA H 4.286 0.02 1 387 36 36 LYS HB2 H 1.758 0.02 1 388 36 36 LYS HB3 H 1.760 0.02 1 389 36 36 LYS HG2 H 1.431 0.02 1 390 36 36 LYS HG3 H 1.430 0.02 1 391 36 36 LYS HD2 H 1.672 0.02 1 392 36 36 LYS HD3 H 1.672 0.02 1 393 36 36 LYS HE2 H 2.985 0.02 1 394 36 36 LYS HE3 H 2.985 0.02 1 395 36 36 LYS C C 176.640 0.2 1 396 36 36 LYS CA C 56.350 0.2 1 397 36 36 LYS CB C 32.944 0.2 1 398 36 36 LYS CG C 24.886 0.2 1 399 36 36 LYS CD C 29.143 0.2 1 400 36 36 LYS CE C 42.219 0.2 1 401 36 36 LYS N N 121.457 0.2 1 402 37 37 VAL H H 8.142 0.02 1 403 37 37 VAL HA H 4.020 0.02 1 404 37 37 VAL HB H 2.035 0.02 1 405 37 37 VAL HG1 H 0.920 0.02 1 406 37 37 VAL HG2 H 0.920 0.02 1 407 37 37 VAL C C 176.219 0.2 1 408 37 37 VAL CA C 62.529 0.2 1 409 37 37 VAL CB C 32.664 0.2 1 410 37 37 VAL CG1 C 21.208 0.2 1 411 37 37 VAL CG2 C 21.208 0.2 1 412 37 37 VAL N N 121.657 0.2 1 413 38 38 LYS H H 8.420 0.02 1 414 38 38 LYS HA H 4.268 0.02 1 415 38 38 LYS HB2 H 1.797 0.02 1 416 38 38 LYS HB3 H 1.795 0.02 1 417 38 38 LYS HG2 H 1.437 0.02 1 418 38 38 LYS HG3 H 1.437 0.02 1 419 38 38 LYS HD2 H 1.655 0.02 1 420 38 38 LYS HD3 H 1.655 0.02 1 421 38 38 LYS HE2 H 2.995 0.02 1 422 38 38 LYS HE3 H 2.995 0.02 1 423 38 38 LYS C C 176.343 0.2 1 424 38 38 LYS CA C 56.265 0.2 1 425 38 38 LYS CB C 33.009 0.2 1 426 38 38 LYS CG C 24.894 0.2 1 427 38 38 LYS CD C 29.268 0.2 1 428 38 38 LYS CE C 42.334 0.2 1 429 38 38 LYS N N 125.949 0.2 1 430 39 39 ALA H H 8.394 0.02 1 431 39 39 ALA HA H 4.265 0.02 1 432 39 39 ALA HB H 1.369 0.02 1 433 39 39 ALA C C 177.624 0.2 1 434 39 39 ALA CA C 52.527 0.2 1 435 39 39 ALA CB C 19.262 0.2 1 436 39 39 ALA N N 126.104 0.2 1 437 40 40 GLN H H 8.412 0.02 1 438 40 40 GLN HA H 4.270 0.02 1 439 40 40 GLN HB2 H 1.939 0.02 1 440 40 40 GLN HB3 H 2.062 0.02 1 441 40 40 GLN HG2 H 2.355 0.02 1 442 40 40 GLN HG3 H 2.355 0.02 1 443 40 40 GLN HE21 H 7.600 0.02 1 444 40 40 GLN HE22 H 6.913 0.02 1 445 40 40 GLN C C 175.931 0.2 1 446 40 40 GLN CA C 55.678 0.2 1 447 40 40 GLN CB C 29.671 0.2 1 448 40 40 GLN CG C 34.015 0.2 1 449 40 40 GLN N N 120.068 0.2 1 450 40 40 GLN NE2 N 112.855 0.2 1 451 41 41 GLU H H 8.491 0.02 1 452 41 41 GLU HA H 4.552 0.02 1 453 41 41 GLU HB2 H 1.881 0.02 1 454 41 41 GLU HB3 H 2.025 0.02 1 455 41 41 GLU HG2 H 2.297 0.02 1 456 41 41 GLU HG3 H 2.297 0.02 1 457 41 41 GLU C C 174.667 0.2 1 458 41 41 GLU CA C 54.392 0.2 1 459 41 41 GLU CB C 29.514 0.2 1 460 41 41 GLU CG C 35.931 0.2 1 461 41 41 GLU N N 124.431 0.2 1 462 42 42 PRO HA H 4.430 0.02 1 463 42 42 PRO HB2 H 1.852 0.02 1 464 42 42 PRO HB3 H 2.273 0.02 1 465 42 42 PRO HG2 H 2.023 0.02 1 466 42 42 PRO HG3 H 2.023 0.02 1 467 42 42 PRO HD2 H 3.824 0.02 1 468 42 42 PRO HD3 H 3.824 0.02 1 469 42 42 PRO C C 176.804 0.2 1 470 42 42 PRO CA C 63.054 0.2 1 471 42 42 PRO CB C 32.302 0.2 1 472 42 42 PRO CG C 27.683 0.2 1 473 42 42 PRO CD C 51.012 0.2 1 474 43 43 VAL H H 8.334 0.02 1 475 43 43 VAL HA H 4.022 0.02 1 476 43 43 VAL HB H 2.020 0.02 1 477 43 43 VAL HG1 H 0.927 0.02 1 478 43 43 VAL HG2 H 0.942 0.02 1 479 43 43 VAL C C 176.292 0.2 1 480 43 43 VAL CA C 62.535 0.2 1 481 43 43 VAL CB C 33.136 0.2 1 482 43 43 VAL CG1 C 21.250 0.2 1 483 43 43 VAL CG2 C 21.250 0.2 1 484 43 43 VAL N N 121.348 0.2 1 485 44 44 LYS H H 8.538 0.02 1 486 44 44 LYS HA H 4.358 0.02 1 487 44 44 LYS HB2 H 1.810 0.02 1 488 44 44 LYS HB3 H 1.788 0.02 1 489 44 44 LYS HG2 H 1.425 0.02 1 490 44 44 LYS HG3 H 1.436 0.02 1 491 44 44 LYS HD2 H 1.827 0.02 1 492 44 44 LYS HD3 H 1.825 0.02 1 493 44 44 LYS HE2 H 2.987 0.02 1 494 44 44 LYS HE3 H 2.987 0.02 1 495 44 44 LYS C C 176.651 0.2 1 496 44 44 LYS CA C 56.162 0.2 1 497 44 44 LYS CB C 33.217 0.2 1 498 44 44 LYS CG C 24.874 0.2 1 499 44 44 LYS CD C 29.103 0.2 1 500 44 44 LYS CE C 43.023 0.2 1 501 44 44 LYS N N 126.229 0.2 1 502 45 45 GLY H H 8.268 0.02 1 503 45 45 GLY HA2 H 4.017 0.02 1 504 45 45 GLY HA3 H 4.151 0.02 1 505 45 45 GLY C C 171.648 0.2 1 506 45 45 GLY CA C 44.690 0.2 1 507 45 45 GLY N N 110.634 0.2 1 508 46 46 PRO HA H 4.418 0.02 1 509 46 46 PRO HB2 H 2.238 0.02 1 510 46 46 PRO HB3 H 1.885 0.02 1 511 46 46 PRO HG2 H 2.001 0.02 1 512 46 46 PRO HG3 H 1.996 0.02 1 513 46 46 PRO HD2 H 3.835 0.02 1 514 46 46 PRO HD3 H 3.743 0.02 1 515 46 46 PRO C C 177.196 0.2 1 516 46 46 PRO CA C 62.972 0.2 1 517 46 46 PRO CB C 32.249 0.2 1 518 46 46 PRO CG C 27.414 0.2 1 519 46 46 PRO CD C 50.713 0.2 1 520 47 47 VAL H H 8.258 0.02 1 521 47 47 VAL HA H 4.058 0.02 1 522 47 47 VAL HB H 2.070 0.02 1 523 47 47 VAL HG1 H 0.930 0.02 1 524 47 47 VAL HG2 H 1.008 0.02 1 525 47 47 VAL C C 176.271 0.2 1 526 47 47 VAL CA C 63.136 0.2 1 527 47 47 VAL CB C 32.530 0.2 1 528 47 47 VAL CG1 C 21.078 0.2 1 529 47 47 VAL CG2 C 20.784 0.2 1 530 47 47 VAL N N 120.482 0.2 1 531 48 48 SER H H 8.517 0.02 1 532 48 48 SER HA H 4.638 0.02 1 533 48 48 SER HB2 H 3.884 0.02 1 534 48 48 SER HB3 H 3.923 0.02 1 535 48 48 SER C C 174.422 0.2 1 536 48 48 SER CA C 57.798 0.2 1 537 48 48 SER CB C 63.526 0.2 1 538 48 48 SER N N 118.935 0.2 1 539 49 49 THR H H 8.176 0.02 1 540 49 49 THR HA H 4.536 0.02 1 541 49 49 THR HB H 4.118 0.02 1 542 49 49 THR HG2 H 1.194 0.02 1 543 49 49 THR C C 174.731 0.2 1 544 49 49 THR CA C 61.600 0.2 1 545 49 49 THR CB C 70.694 0.2 1 546 49 49 THR CG2 C 22.567 0.2 1 547 49 49 THR N N 116.627 0.2 1 548 50 50 LYS H H 9.306 0.02 1 549 50 50 LYS HA H 4.612 0.02 1 550 50 50 LYS HB2 H 2.137 0.02 1 551 50 50 LYS HB3 H 2.137 0.02 1 552 50 50 LYS HG2 H 1.298 0.02 1 553 50 50 LYS HG3 H 1.298 0.02 1 554 50 50 LYS HD2 H 1.435 0.02 1 555 50 50 LYS HD3 H 1.435 0.02 1 556 50 50 LYS HE2 H 2.992 0.02 1 557 50 50 LYS HE3 H 2.992 0.02 1 558 50 50 LYS C C 174.885 0.2 1 559 50 50 LYS CA C 54.978 0.2 1 560 50 50 LYS CB C 33.656 0.2 1 561 50 50 LYS CG C 24.649 0.2 1 562 50 50 LYS CE C 44.907 0.2 1 563 50 50 LYS N N 125.969 0.2 1 564 51 51 PRO HA H 4.437 0.02 1 565 51 51 PRO HB2 H 1.902 0.02 1 566 51 51 PRO HB3 H 2.312 0.02 1 567 51 51 PRO HG2 H 2.001 0.02 1 568 51 51 PRO HG3 H 1.841 0.02 1 569 51 51 PRO HD2 H 3.898 0.02 1 570 51 51 PRO HD3 H 3.683 0.02 1 571 51 51 PRO C C 175.708 0.2 1 572 51 51 PRO CA C 63.059 0.2 1 573 51 51 PRO CB C 32.667 0.2 1 574 51 51 PRO CG C 27.427 0.2 1 575 51 51 PRO CD C 51.398 0.2 1 576 52 52 GLY H H 8.258 0.02 1 577 52 52 GLY HA2 H 3.753 0.02 1 578 52 52 GLY HA3 H 4.446 0.02 1 579 52 52 GLY C C 173.460 0.2 1 580 52 52 GLY CA C 43.491 0.2 1 581 52 52 GLY N N 106.825 0.2 1 582 53 53 SER H H 8.654 0.02 1 583 53 53 SER HA H 4.972 0.02 1 584 53 53 SER HB2 H 3.774 0.02 1 585 53 53 SER HB3 H 3.577 0.02 1 586 53 53 SER C C 174.583 0.2 1 587 53 53 SER CA C 56.961 0.2 1 588 53 53 SER CB C 65.479 0.2 1 589 53 53 SER N N 112.339 0.2 1 590 54 54 CYS H H 9.113 0.02 1 591 54 54 CYS HA H 4.580 0.02 1 592 54 54 CYS HB2 H 3.094 0.02 1 593 54 54 CYS HB3 H 2.799 0.02 1 594 54 54 CYS C C 173.074 0.2 1 595 54 54 CYS CA C 55.329 0.2 1 596 54 54 CYS CB C 39.824 0.2 1 597 54 54 CYS N N 122.544 0.2 1 598 55 55 PRO HA H 4.345 0.02 1 599 55 55 PRO HB2 H 1.548 0.02 1 600 55 55 PRO HB3 H 2.101 0.02 1 601 55 55 PRO HG2 H 1.680 0.02 1 602 55 55 PRO HG3 H 1.410 0.02 1 603 55 55 PRO HD2 H 3.371 0.02 1 604 55 55 PRO HD3 H 3.510 0.02 1 605 55 55 PRO C C 175.367 0.2 1 606 55 55 PRO CA C 62.419 0.2 1 607 55 55 PRO CB C 32.126 0.2 1 608 55 55 PRO CG C 26.963 0.2 1 609 55 55 PRO CD C 50.066 0.2 1 610 56 56 ILE H H 8.467 0.02 1 611 56 56 ILE HA H 3.947 0.02 1 612 56 56 ILE HB H 1.726 0.02 1 613 56 56 ILE HG12 H 1.151 0.02 1 614 56 56 ILE HG13 H 1.485 0.02 1 615 56 56 ILE HG2 H 0.777 0.02 1 616 56 56 ILE HD1 H 0.777 0.02 1 617 56 56 ILE C C 175.749 0.2 1 618 56 56 ILE CA C 60.978 0.2 1 619 56 56 ILE CB C 37.204 0.2 1 620 56 56 ILE CG1 C 27.428 0.2 1 621 56 56 ILE CG2 C 17.277 0.2 1 622 56 56 ILE CD1 C 12.183 0.2 1 623 56 56 ILE N N 122.083 0.2 1 624 57 57 ILE H H 8.583 0.02 1 625 57 57 ILE HA H 4.164 0.02 1 626 57 57 ILE HB H 1.676 0.02 1 627 57 57 ILE HG12 H 1.088 0.02 1 628 57 57 ILE HG13 H 1.164 0.02 1 629 57 57 ILE HG2 H 0.758 0.02 1 630 57 57 ILE HD1 H 0.588 0.02 1 631 57 57 ILE C C 176.029 0.2 1 632 57 57 ILE CA C 59.270 0.2 1 633 57 57 ILE CB C 38.266 0.2 1 634 57 57 ILE CG1 C 26.946 0.2 1 635 57 57 ILE CG2 C 17.464 0.2 1 636 57 57 ILE CD1 C 11.443 0.2 1 637 57 57 ILE N N 130.805 0.2 1 638 58 58 LEU H H 8.727 0.02 1 639 58 58 LEU HA H 4.334 0.02 1 640 58 58 LEU HB2 H 1.560 0.02 1 641 58 58 LEU HB3 H 1.643 0.02 1 642 58 58 LEU HG H 1.561 0.02 1 643 58 58 LEU HD1 H 0.770 0.02 1 644 58 58 LEU HD2 H 0.883 0.02 1 645 58 58 LEU C C 177.279 0.2 1 646 58 58 LEU CA C 55.935 0.2 1 647 58 58 LEU CB C 42.882 0.2 1 648 58 58 LEU CG C 27.052 0.2 1 649 58 58 LEU CD1 C 22.813 0.2 1 650 58 58 LEU CD2 C 25.069 0.2 1 651 58 58 LEU N N 127.295 0.2 1 652 59 59 ILE H H 7.415 0.02 1 653 59 59 ILE HA H 4.226 0.02 1 654 59 59 ILE HB H 1.764 0.02 1 655 59 59 ILE HG12 H 1.130 0.02 1 656 59 59 ILE HG13 H 1.449 0.02 1 657 59 59 ILE HG2 H 0.858 0.02 1 658 59 59 ILE HD1 H 0.855 0.02 1 659 59 59 ILE C C 174.981 0.2 1 660 59 59 ILE CA C 60.633 0.2 1 661 59 59 ILE CB C 38.950 0.2 1 662 59 59 ILE CG1 C 27.142 0.2 1 663 59 59 ILE CG2 C 17.329 0.2 1 664 59 59 ILE CD1 C 12.752 0.2 1 665 59 59 ILE N N 119.525 0.2 1 666 60 60 ARG H H 8.435 0.02 1 667 60 60 ARG HA H 5.329 0.02 1 668 60 60 ARG HB2 H 1.636 0.02 1 669 60 60 ARG HB3 H 1.932 0.02 1 670 60 60 ARG HG2 H 1.563 0.02 1 671 60 60 ARG HG3 H 1.563 0.02 1 672 60 60 ARG HD2 H 3.172 0.02 1 673 60 60 ARG HD3 H 3.262 0.02 1 674 60 60 ARG HE H 7.110 0.02 1 675 60 60 ARG C C 176.964 0.2 1 676 60 60 ARG CA C 53.755 0.2 1 677 60 60 ARG CB C 33.752 0.2 1 678 60 60 ARG CG C 27.230 0.2 1 679 60 60 ARG CD C 43.421 0.2 1 680 60 60 ARG N N 124.710 0.2 1 681 60 60 ARG NE N 85.072 0.2 1 682 61 61 CYS H H 8.899 0.02 1 683 61 61 CYS HA H 4.653 0.02 1 684 61 61 CYS HB2 H 3.225 0.02 1 685 61 61 CYS HB3 H 3.743 0.02 1 686 61 61 CYS C C 173.408 0.2 1 687 61 61 CYS CA C 54.901 0.2 1 688 61 61 CYS CB C 39.869 0.2 1 689 61 61 CYS N N 119.090 0.2 1 690 62 62 ALA H H 8.837 0.02 1 691 62 62 ALA HA H 4.407 0.02 1 692 62 62 ALA HB H 1.379 0.02 1 693 62 62 ALA C C 177.215 0.2 1 694 62 62 ALA CA C 52.064 0.2 1 695 62 62 ALA CB C 18.287 0.2 1 696 62 62 ALA N N 124.459 0.2 1 697 63 63 MET H H 7.218 0.02 1 698 63 63 MET HA H 4.263 0.02 1 699 63 63 MET HB2 H 1.938 0.02 1 700 63 63 MET HB3 H 1.939 0.02 1 701 63 63 MET HG2 H 2.395 0.02 1 702 63 63 MET HG3 H 2.475 0.02 1 703 63 63 MET HE H 2.109 0.02 1 704 63 63 MET C C 175.148 0.2 1 705 63 63 MET CA C 56.052 0.2 1 706 63 63 MET CB C 34.399 0.2 1 707 63 63 MET CG C 31.660 0.2 1 708 63 63 MET CE C 17.372 0.2 1 709 63 63 MET N N 118.654 0.2 1 710 64 64 LEU H H 8.493 0.02 1 711 64 64 LEU HA H 4.190 0.02 1 712 64 64 LEU HB2 H 1.498 0.02 1 713 64 64 LEU HB3 H 1.636 0.02 1 714 64 64 LEU HG H 1.650 0.02 1 715 64 64 LEU HD1 H 0.879 0.02 1 716 64 64 LEU HD2 H 0.929 0.02 1 717 64 64 LEU C C 177.224 0.2 1 718 64 64 LEU CA C 55.980 0.2 1 719 64 64 LEU CB C 42.106 0.2 1 720 64 64 LEU CG C 27.101 0.2 1 721 64 64 LEU CD1 C 23.624 0.2 1 722 64 64 LEU CD2 C 24.421 0.2 1 723 64 64 LEU N N 124.813 0.2 1 724 65 65 ASN H H 8.716 0.02 1 725 65 65 ASN HA H 4.793 0.02 1 726 65 65 ASN HB2 H 2.700 0.02 1 727 65 65 ASN HB3 H 2.700 0.02 1 728 65 65 ASN HD21 H 7.584 0.02 1 729 65 65 ASN HD22 H 6.889 0.02 1 730 65 65 ASN C C 171.419 0.2 1 731 65 65 ASN CA C 52.162 0.2 1 732 65 65 ASN CB C 38.610 0.2 1 733 65 65 ASN N N 116.288 0.2 1 734 65 65 ASN ND2 N 112.866 0.2 1 735 66 66 PRO HA H 4.554 0.02 1 736 66 66 PRO HB2 H 2.097 0.02 1 737 66 66 PRO HB3 H 1.681 0.02 1 738 66 66 PRO HG2 H 1.906 0.02 1 739 66 66 PRO HG3 H 1.906 0.02 1 740 66 66 PRO HD2 H 3.500 0.02 1 741 66 66 PRO HD3 H 3.593 0.02 1 742 66 66 PRO CA C 61.636 0.2 1 743 66 66 PRO CB C 31.538 0.2 1 744 66 66 PRO CG C 27.161 0.2 1 745 66 66 PRO CD C 50.270 0.2 1 746 67 67 PRO HA H 4.368 0.02 1 747 67 67 PRO HB2 H 1.821 0.02 1 748 67 67 PRO HB3 H 2.163 0.02 1 749 67 67 PRO HG2 H 2.001 0.02 1 750 67 67 PRO HG3 H 1.998 0.02 1 751 67 67 PRO HD2 H 3.835 0.02 1 752 67 67 PRO HD3 H 3.748 0.02 1 753 67 67 PRO C C 175.426 0.2 1 754 67 67 PRO CA C 62.519 0.2 1 755 67 67 PRO CB C 31.719 0.2 1 756 67 67 PRO CG C 27.457 0.2 1 757 67 67 PRO CD C 51.028 0.2 1 758 68 68 ASN H H 8.587 0.02 1 759 68 68 ASN HA H 5.288 0.02 1 760 68 68 ASN HB2 H 2.708 0.02 1 761 68 68 ASN HB3 H 2.909 0.02 1 762 68 68 ASN HD21 H 7.642 0.02 1 763 68 68 ASN HD22 H 7.108 0.02 1 764 68 68 ASN C C 176.083 0.2 1 765 68 68 ASN CA C 52.504 0.2 1 766 68 68 ASN CB C 40.127 0.2 1 767 68 68 ASN CG C 175.861 0.2 1 768 68 68 ASN N N 118.561 0.2 1 769 68 68 ASN ND2 N 115.690 0.2 1 770 69 69 ARG H H 8.846 0.02 1 771 69 69 ARG HA H 4.350 0.02 1 772 69 69 ARG HB2 H 1.763 0.02 1 773 69 69 ARG HB3 H 2.098 0.02 1 774 69 69 ARG HG2 H 2.240 0.02 1 775 69 69 ARG HG3 H 2.216 0.02 1 776 69 69 ARG HD2 H 3.184 0.02 1 777 69 69 ARG HD3 H 3.185 0.02 1 778 69 69 ARG HE H 7.241 0.02 1 779 69 69 ARG C C 174.317 0.2 1 780 69 69 ARG CA C 56.076 0.2 1 781 69 69 ARG CB C 30.753 0.2 1 782 69 69 ARG CG C 27.817 0.2 1 783 69 69 ARG CD C 43.236 0.2 1 784 69 69 ARG N N 121.779 0.2 1 785 69 69 ARG NE N 84.714 0.2 1 786 70 70 CYS H H 7.592 0.02 1 787 70 70 CYS HA H 4.603 0.02 1 788 70 70 CYS HB2 H 3.149 0.02 1 789 70 70 CYS HB3 H 2.937 0.02 1 790 70 70 CYS C C 170.751 0.2 1 791 70 70 CYS CA C 53.219 0.2 1 792 70 70 CYS CB C 44.955 0.2 1 793 70 70 CYS N N 113.118 0.2 1 794 71 71 LEU H H 9.087 0.02 1 795 71 71 LEU HA H 4.656 0.02 1 796 71 71 LEU HB2 H 1.666 0.02 1 797 71 71 LEU HB3 H 1.520 0.02 1 798 71 71 LEU HG H 1.524 0.02 1 799 71 71 LEU HD1 H 0.911 0.02 1 800 71 71 LEU HD2 H 0.912 0.02 1 801 71 71 LEU C C 176.192 0.2 1 802 71 71 LEU CA C 55.763 0.2 1 803 71 71 LEU CB C 45.097 0.2 1 804 71 71 LEU CG C 27.139 0.2 1 805 71 71 LEU CD1 C 24.994 0.2 1 806 71 71 LEU CD2 C 23.404 0.2 1 807 71 71 LEU N N 116.630 0.2 1 808 72 72 LYS H H 8.116 0.02 1 809 72 72 LYS HA H 4.896 0.02 1 810 72 72 LYS HB2 H 2.019 0.02 1 811 72 72 LYS HB3 H 1.832 0.02 1 812 72 72 LYS HG2 H 1.393 0.02 1 813 72 72 LYS HG3 H 1.247 0.02 1 814 72 72 LYS HD2 H 1.621 0.02 1 815 72 72 LYS HD3 H 1.621 0.02 1 816 72 72 LYS HE2 H 2.933 0.02 1 817 72 72 LYS HE3 H 2.933 0.02 1 818 72 72 LYS C C 177.714 0.2 1 819 72 72 LYS CA C 53.946 0.2 1 820 72 72 LYS CB C 35.961 0.2 1 821 72 72 LYS CG C 23.699 0.2 1 822 72 72 LYS CD C 29.378 0.2 1 823 72 72 LYS CE C 42.243 0.2 1 824 72 72 LYS N N 116.512 0.2 1 825 73 73 ASP H H 9.500 0.02 1 826 73 73 ASP HA H 4.295 0.02 1 827 73 73 ASP HB2 H 2.479 0.02 1 828 73 73 ASP HB3 H 3.255 0.02 1 829 73 73 ASP C C 179.029 0.2 1 830 73 73 ASP CA C 58.922 0.2 1 831 73 73 ASP CB C 39.785 0.2 1 832 73 73 ASP N N 123.684 0.2 1 833 74 74 THR H H 7.841 0.02 1 834 74 74 THR HA H 4.220 0.02 1 835 74 74 THR HB H 4.507 0.02 1 836 74 74 THR HG2 H 1.303 0.02 1 837 74 74 THR C C 175.361 0.2 1 838 74 74 THR CA C 63.689 0.2 1 839 74 74 THR CB C 68.130 0.2 1 840 74 74 THR CG2 C 22.476 0.2 1 841 74 74 THR N N 106.487 0.2 1 842 75 75 ASP H H 7.973 0.02 1 843 75 75 ASP HA H 4.648 0.02 1 844 75 75 ASP HB2 H 3.122 0.02 1 845 75 75 ASP HB3 H 3.121 0.02 1 846 75 75 ASP C C 176.282 0.2 1 847 75 75 ASP CA C 55.602 0.2 1 848 75 75 ASP CB C 42.221 0.2 1 849 75 75 ASP N N 120.262 0.2 1 850 76 76 CYS H H 7.959 0.02 1 851 76 76 CYS HA H 5.054 0.02 1 852 76 76 CYS HB2 H 2.969 0.02 1 853 76 76 CYS HB3 H 2.503 0.02 1 854 76 76 CYS C C 179.322 0.2 1 855 76 76 CYS CA C 51.502 0.2 1 856 76 76 CYS CB C 40.145 0.2 1 857 76 76 CYS N N 118.747 0.2 1 858 77 77 PRO HA H 4.540 0.02 1 859 77 77 PRO HB2 H 2.249 0.02 1 860 77 77 PRO HB3 H 1.991 0.02 1 861 77 77 PRO HG2 H 2.139 0.02 1 862 77 77 PRO HG3 H 1.963 0.02 1 863 77 77 PRO HD2 H 3.682 0.02 1 864 77 77 PRO HD3 H 3.866 0.02 1 865 77 77 PRO C C 177.257 0.2 1 866 77 77 PRO CA C 62.344 0.2 1 867 77 77 PRO CB C 32.460 0.2 1 868 77 77 PRO CG C 27.530 0.2 1 869 77 77 PRO CD C 50.517 0.2 1 870 78 78 GLY H H 8.651 0.02 1 871 78 78 GLY HA2 H 3.773 0.02 1 872 78 78 GLY HA3 H 4.019 0.02 1 873 78 78 GLY C C 177.835 0.2 1 874 78 78 GLY CA C 46.987 0.2 1 875 78 78 GLY N N 106.802 0.2 1 876 79 79 ILE H H 8.681 0.02 1 877 79 79 ILE HA H 4.342 0.02 1 878 79 79 ILE HB H 2.201 0.02 1 879 79 79 ILE HG12 H 1.086 0.02 1 880 79 79 ILE HG13 H 1.354 0.02 1 881 79 79 ILE HG2 H 0.962 0.02 1 882 79 79 ILE HD1 H 0.942 0.02 1 883 79 79 ILE C C 176.256 0.2 1 884 79 79 ILE CA C 61.625 0.2 1 885 79 79 ILE CB C 38.172 0.2 1 886 79 79 ILE CG1 C 25.820 0.2 1 887 79 79 ILE CG2 C 18.249 0.2 1 888 79 79 ILE CD1 C 14.729 0.2 1 889 79 79 ILE N N 122.647 0.2 1 890 80 80 LYS H H 7.884 0.02 1 891 80 80 LYS HA H 4.145 0.02 1 892 80 80 LYS HB2 H 1.709 0.02 1 893 80 80 LYS HB3 H 1.713 0.02 1 894 80 80 LYS HE2 H 2.634 0.02 1 895 80 80 LYS HE3 H 2.634 0.02 1 896 80 80 LYS C C 175.544 0.2 1 897 80 80 LYS CA C 58.811 0.2 1 898 80 80 LYS CB C 33.972 0.2 1 899 80 80 LYS N N 117.786 0.2 1 900 81 81 LYS H H 8.833 0.02 1 901 81 81 LYS HA H 4.215 0.02 1 902 81 81 LYS HB2 H 2.054 0.02 1 903 81 81 LYS HB3 H 2.054 0.02 1 904 81 81 LYS HG2 H 0.923 0.02 1 905 81 81 LYS HG3 H 0.923 0.02 1 906 81 81 LYS HD2 H 1.029 0.02 1 907 81 81 LYS HD3 H 1.157 0.02 1 908 81 81 LYS HE2 H 2.722 0.02 1 909 81 81 LYS HE3 H 2.722 0.02 1 910 81 81 LYS C C 174.726 0.2 1 911 81 81 LYS CA C 54.534 0.2 1 912 81 81 LYS CB C 35.536 0.2 1 913 81 81 LYS CD C 24.886 0.2 1 914 81 81 LYS N N 118.875 0.2 1 915 82 82 CYS H H 9.263 0.02 1 916 82 82 CYS HA H 4.990 0.02 1 917 82 82 CYS HB2 H 2.738 0.02 1 918 82 82 CYS HB3 H 2.533 0.02 1 919 82 82 CYS C C 174.197 0.2 1 920 82 82 CYS CA C 55.408 0.2 1 921 82 82 CYS CB C 39.004 0.2 1 922 82 82 CYS N N 121.122 0.2 1 923 83 83 CYS H H 9.539 0.02 1 924 83 83 CYS HA H 5.151 0.02 1 925 83 83 CYS HB2 H 2.772 0.02 1 926 83 83 CYS HB3 H 3.310 0.02 1 927 83 83 CYS C C 173.218 0.2 1 928 83 83 CYS CA C 52.653 0.2 1 929 83 83 CYS CB C 45.366 0.2 1 930 83 83 CYS N N 128.048 0.2 1 931 84 84 GLU H H 8.949 0.02 1 932 84 84 GLU HA H 4.163 0.02 1 933 84 84 GLU HB2 H 1.969 0.02 1 934 84 84 GLU HB3 H 1.961 0.02 1 935 84 84 GLU HG2 H 2.299 0.02 1 936 84 84 GLU HG3 H 2.368 0.02 1 937 84 84 GLU C C 176.082 0.2 1 938 84 84 GLU CA C 58.631 0.2 1 939 84 84 GLU CB C 29.081 0.2 1 940 84 84 GLU CG C 36.050 0.2 1 941 84 84 GLU N N 123.103 0.2 1 942 85 85 GLY H H 7.979 0.02 1 943 85 85 GLY HA2 H 4.093 0.02 1 944 85 85 GLY HA3 H 4.606 0.02 1 945 85 85 GLY C C 173.783 0.2 1 946 85 85 GLY CA C 44.264 0.2 1 947 85 85 GLY N N 115.884 0.2 1 948 86 86 SER H H 8.821 0.02 1 949 86 86 SER HA H 4.401 0.02 1 950 86 86 SER HB2 H 3.912 0.02 1 951 86 86 SER HB3 H 3.911 0.02 1 952 86 86 SER C C 174.950 0.2 1 953 86 86 SER CA C 60.846 0.2 1 954 86 86 SER CB C 63.362 0.2 1 955 86 86 SER N N 116.836 0.2 1 956 87 87 CYS H H 9.176 0.02 1 957 87 87 CYS HA H 5.035 0.02 1 958 87 87 CYS HB2 H 3.115 0.02 1 959 87 87 CYS HB3 H 2.928 0.02 1 960 87 87 CYS C C 172.902 0.2 1 961 87 87 CYS CA C 55.103 0.2 1 962 87 87 CYS CB C 35.193 0.2 1 963 87 87 CYS N N 122.472 0.2 1 964 88 88 GLY H H 8.981 0.02 1 965 88 88 GLY HA2 H 3.691 0.02 1 966 88 88 GLY HA3 H 3.690 0.02 1 967 88 88 GLY C C 175.607 0.2 1 968 88 88 GLY CA C 43.413 0.2 1 969 88 88 GLY N N 113.883 0.2 1 970 89 89 MET H H 8.869 0.02 1 971 89 89 MET HA H 5.103 0.02 1 972 89 89 MET HB2 H 2.356 0.02 1 973 89 89 MET HB3 H 2.697 0.02 1 974 89 89 MET HG2 H 2.035 0.02 1 975 89 89 MET HG3 H 2.143 0.02 1 976 89 89 MET HE H 1.967 0.02 1 977 89 89 MET C C 177.506 0.2 1 978 89 89 MET CA C 55.953 0.2 1 979 89 89 MET CB C 32.936 0.2 1 980 89 89 MET CG C 33.158 0.2 1 981 89 89 MET CE C 17.771 0.2 1 982 89 89 MET N N 119.094 0.2 1 983 90 90 ALA H H 9.548 0.02 1 984 90 90 ALA HA H 4.453 0.02 1 985 90 90 ALA HB H 1.296 0.02 1 986 90 90 ALA C C 174.544 0.2 1 987 90 90 ALA CA C 51.998 0.2 1 988 90 90 ALA CB C 21.933 0.2 1 989 90 90 ALA N N 126.680 0.2 1 990 91 91 CYS H H 8.754 0.02 1 991 91 91 CYS HA H 5.553 0.02 1 992 91 91 CYS HB2 H 2.469 0.02 1 993 91 91 CYS HB3 H 2.935 0.02 1 994 91 91 CYS C C 176.006 0.2 1 995 91 91 CYS CA C 54.073 0.2 1 996 91 91 CYS CB C 40.123 0.2 1 997 91 91 CYS N N 117.764 0.2 1 998 92 92 PHE H H 9.942 0.02 1 999 92 92 PHE HA H 4.860 0.02 1 1000 92 92 PHE HB2 H 2.470 0.02 1 1001 92 92 PHE HB3 H 3.056 0.02 1 1002 92 92 PHE HD1 H 7.261 0.02 1 1003 92 92 PHE HD2 H 7.261 0.02 1 1004 92 92 PHE HE1 H 7.438 0.02 1 1005 92 92 PHE HE2 H 7.438 0.02 1 1006 92 92 PHE HZ H 7.224 0.02 1 1007 92 92 PHE C C 175.343 0.2 1 1008 92 92 PHE CA C 57.133 0.2 1 1009 92 92 PHE CB C 43.844 0.2 1 1010 92 92 PHE CD1 C 132.610 0.2 1 1011 92 92 PHE CD2 C 132.610 0.2 1 1012 92 92 PHE CE1 C 130.301 0.2 1 1013 92 92 PHE CE2 C 130.301 0.2 1 1014 92 92 PHE CZ C 131.656 0.2 1 1015 92 92 PHE N N 123.109 0.2 1 1016 93 93 VAL H H 8.981 0.02 1 1017 93 93 VAL HA H 3.963 0.02 1 1018 93 93 VAL HB H 2.103 0.02 1 1019 93 93 VAL HG1 H 1.098 0.02 1 1020 93 93 VAL HG2 H 1.103 0.02 1 1021 93 93 VAL C C 174.109 0.2 1 1022 93 93 VAL CA C 61.884 0.2 1 1023 93 93 VAL CB C 32.194 0.2 1 1024 93 93 VAL CG1 C 22.515 0.2 1 1025 93 93 VAL CG2 C 20.981 0.2 1 1026 93 93 VAL N N 123.843 0.2 1 1027 94 94 PRO HA H 4.527 0.02 1 1028 94 94 PRO HB2 H 2.110 0.02 1 1029 94 94 PRO HB3 H 2.133 0.02 1 1030 94 94 PRO HG2 H 1.985 0.02 1 1031 94 94 PRO HG3 H 2.143 0.02 1 1032 94 94 PRO HD2 H 3.954 0.02 1 1033 94 94 PRO HD3 H 3.605 0.02 1 1034 94 94 PRO C C 175.809 0.2 1 1035 94 94 PRO CA C 62.623 0.2 1 1036 94 94 PRO CB C 33.161 0.2 1 1037 94 94 PRO CG C 27.520 0.2 1 1038 94 94 PRO CD C 51.266 0.2 1 1039 95 95 GLN H H 8.736 0.02 1 1040 95 95 GLN HA H 4.215 0.02 1 1041 95 95 GLN HB2 H 1.750 0.02 1 1042 95 95 GLN HB3 H 2.071 0.02 1 1043 95 95 GLN HG2 H 2.215 0.02 1 1044 95 95 GLN HG3 H 2.227 0.02 1 1045 95 95 GLN HE21 H 6.911 0.02 1 1046 95 95 GLN HE22 H 7.624 0.02 1 1047 95 95 GLN C C 181.439 0.2 1 1048 95 95 GLN CA C 56.536 0.2 1 1049 95 95 GLN CB C 30.779 0.2 1 1050 95 95 GLN CG C 34.432 0.2 1 1051 95 95 GLN N N 124.400 0.2 1 1052 95 95 GLN NE2 N 112.855 0.2 1 stop_ save_