data_25166 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C resonance assignments of the ectodomain of the B. subtilis RodZ ; _BMRB_accession_number 25166 _BMRB_flat_file_name bmr25166.str _Entry_type original _Submission_date 2014-08-20 _Accession_date 2014-08-20 _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 Pereira Ana C. . 2 Saraiva Ivo H. . 3 Matzapetakis Manolis . . 4 Henriques Adriano O. . 5 Costa Teresa . . 6 Paiva Ana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 651 "13C chemical shifts" 480 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-23 original BMRB . stop_ _Original_release_date 2015-10-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N, and 13C resonance assignments of the ectodomain of the B. subtilis RodZ ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25503291 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pereira Ana C. . 2 Paiva Ana . . 3 Saraiva Ivo H. . 4 Henriques Adriano O. . 5 Matzapetakis Manolis . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 285 _Page_last 288 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ectodomain of the B. subtilis RodZ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RodZC $RodZC stop_ _System_molecular_weight 14257.9732 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RodZC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RodZC _Molecular_mass 14257.9732 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MGHHHHHHSSGENDSEKLEI KAAGTEGSLTTYEVSGADKI ELELKASDSSWIRVRDENSS SLKEGTLKKDETYKKDITDQ KQVDIRTGYAPNLKIKINGK VLSYELDPKKVMAQTIKIVN KKEEKSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 SER 10 10 SER 11 11 GLY 12 12 GLU 13 13 ASN 14 14 ASP 15 15 SER 16 16 GLU 17 17 LYS 18 18 LEU 19 19 GLU 20 20 ILE 21 21 LYS 22 22 ALA 23 23 ALA 24 24 GLY 25 25 THR 26 26 GLU 27 27 GLY 28 28 SER 29 29 LEU 30 30 THR 31 31 THR 32 32 TYR 33 33 GLU 34 34 VAL 35 35 SER 36 36 GLY 37 37 ALA 38 38 ASP 39 39 LYS 40 40 ILE 41 41 GLU 42 42 LEU 43 43 GLU 44 44 LEU 45 45 LYS 46 46 ALA 47 47 SER 48 48 ASP 49 49 SER 50 50 SER 51 51 TRP 52 52 ILE 53 53 ARG 54 54 VAL 55 55 ARG 56 56 ASP 57 57 GLU 58 58 ASN 59 59 SER 60 60 SER 61 61 SER 62 62 LEU 63 63 LYS 64 64 GLU 65 65 GLY 66 66 THR 67 67 LEU 68 68 LYS 69 69 LYS 70 70 ASP 71 71 GLU 72 72 THR 73 73 TYR 74 74 LYS 75 75 LYS 76 76 ASP 77 77 ILE 78 78 THR 79 79 ASP 80 80 GLN 81 81 LYS 82 82 GLN 83 83 VAL 84 84 ASP 85 85 ILE 86 86 ARG 87 87 THR 88 88 GLY 89 89 TYR 90 90 ALA 91 91 PRO 92 92 ASN 93 93 LEU 94 94 LYS 95 95 ILE 96 96 LYS 97 97 ILE 98 98 ASN 99 99 GLY 100 100 LYS 101 101 VAL 102 102 LEU 103 103 SER 104 104 TYR 105 105 GLU 106 106 LEU 107 107 ASP 108 108 PRO 109 109 LYS 110 110 LYS 111 111 VAL 112 112 MET 113 113 ALA 114 114 GLN 115 115 THR 116 116 ILE 117 117 LYS 118 118 ILE 119 119 VAL 120 120 ASN 121 121 LYS 122 122 LYS 123 123 GLU 124 124 GLU 125 125 LYS 126 126 SER 127 127 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 DBJ BAI85320 "hypothetical protein BSNT_08204 [Bacillus subtilis subsp. natto BEST195]" 91.34 307 98.28 99.14 1.49e-70 DBJ BAM52337 "hypothetical protein BEST7613_3406 [Synechocystis sp. PCC 6803]" 91.34 304 100.00 100.00 6.73e-72 DBJ BAM57913 "hypothetical protein BEST7003_1712 [Bacillus subtilis BEST7003]" 91.34 304 100.00 100.00 6.73e-72 DBJ GAK80670 "hypothetical protein BSMD_025820 [Bacillus subtilis Miyagi-4]" 91.34 304 98.28 99.14 1.38e-70 EMBL CAB13564 "conserved hypothetical protein [Bacillus subtilis subsp. subtilis str. 168]" 91.34 288 100.00 100.00 6.21e-72 EMBL CCU58263 "Transcriptional regulator in cluster with unspecified monosaccharide ABC transport system [Bacillus subtilis E1]" 91.34 304 99.14 100.00 2.66e-71 EMBL CEI56872 "membrane protein [Bacillus subtilis]" 91.34 304 100.00 100.00 6.73e-72 EMBL CEJ77279 "membrane protein [Bacillus sp.]" 91.34 304 100.00 100.00 6.73e-72 EMBL CJS25636 "membrane protein [Streptococcus pneumoniae]" 91.34 304 99.14 100.00 2.72e-71 GB AAB47706 "unknown [Bacillus subtilis]" 91.34 307 100.00 100.00 9.43e-72 GB ADV96716 "hypothetical protein BSn5_20560 [Bacillus subtilis BSn5]" 91.34 304 100.00 100.00 6.73e-72 GB AEP90843 "hypothetical protein I33_1877 [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 91.34 288 99.14 100.00 2.16e-71 GB AFI28374 "Helix-turn-helix domain-containing protein [Bacillus sp. JS]" 91.34 307 97.41 100.00 3.73e-70 GB AFQ57624 "YmfM [Bacillus subtilis QB928]" 91.34 307 100.00 100.00 7.35e-72 REF NP_389573 "hypothetical protein BSU16910 [Bacillus subtilis subsp. subtilis str. 168]" 91.34 288 100.00 100.00 6.21e-72 REF WP_003244699 "MULTISPECIES: membrane protein [Bacillus]" 91.34 304 100.00 100.00 6.73e-72 REF WP_009967274 "membrane protein [Bacillus subtilis]" 91.34 304 100.00 100.00 8.18e-72 REF WP_009968950 "membrane protein [Bacillus subtilis]" 91.34 256 100.00 100.00 1.92e-72 REF WP_010327981 "membrane protein [Bacillus vallismortis]" 91.34 304 97.41 99.14 4.20e-70 SP O31771 "RecName: Full=Uncharacterized membrane protein YmfM" 91.34 288 100.00 100.00 6.21e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RodZC 'B. subtilis' 1423 Bacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $RodZC 'recombinant technology' 'E. coli' Escherichia coli B DE3 pTC248 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RodZC 1.0 mM '[U-13C; U-15N]' 'Sodium Chloride' 100.0 mM 'natural abundance' 'Sodium Azide' 1.0 mM 'natural abundance' 'Sodium Phospate' 20.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RodZC 1.0 mM '[U-13C; U-15N]' 'Sodium Chloride' 100.0 mM 'natural abundance' 'Sodium Azide' 1.0 mM 'natural abundance' 'Sodium Phosphate' 20.0 mM 'natural abundance' H2O 10 % 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 2.1.5 loop_ _Vendor _Address _Electronic_address 'K Wuthich' 'Swiss Federal Institute of Technology ETH, Zurich, Switzerland' http://cara.nmr.ch/doku.php stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $H2O save_ save_2D_1H-13C_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $H2O save_ save_hCCH_(hC_CH.relayed)_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'hCCH (hC_CH.relayed)' _Sample_label $H2O save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $H2O save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $H2O save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $H2O save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $H2O save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $D2O save_ save_2D_1H-13C_HSQC/HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $H2O save_ save_2D_1H-1H_COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $D2O save_ ####################### # Sample conditions # ####################### save_standard _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.210 . M pH 6.800 . pH pressure 1.000 . atm temperature 298.150 . 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 water C 13 protons ppm 4.7 internal direct . . . 1 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal direct . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '2D 1H-13C HSQC/HMQC' 'hCCH (hC_CH.relayed)' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $H2O $D2O stop_ _Sample_conditions_label $standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RodZC _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 17 17 LYS H H 8.133 0.006 1 2 17 17 LYS HA H 4.259 0.01 1 3 17 17 LYS HB2 H 1.815 0.01 2 4 17 17 LYS HB3 H 1.710 0.008 2 5 17 17 LYS HG2 H 1.382 0.007 2 6 17 17 LYS HG3 H 1.384 0.003 2 7 17 17 LYS HD2 H 1.618 0.001 2 8 17 17 LYS HD3 H 1.618 0.0 2 9 17 17 LYS HE2 H 2.939 0.007 2 10 17 17 LYS HE3 H 2.939 0.007 2 11 17 17 LYS C C 175.504 . 1 12 17 17 LYS CA C 56.089 0.058 1 13 17 17 LYS CB C 32.901 0.055 1 14 17 17 LYS CG C 24.433 0.036 1 15 17 17 LYS CD C 28.994 0.03 1 16 17 17 LYS CE C 42.111 0.026 1 17 17 17 LYS N N 121.516 0.013 1 18 18 18 LEU H H 7.527 0.008 1 19 18 18 LEU HA H 4.355 0.006 1 20 18 18 LEU HB2 H 1.656 0.004 2 21 18 18 LEU HB3 H 1.501 0.004 2 22 18 18 LEU HG H 1.622 0.005 1 23 18 18 LEU HD1 H 0.817 0.007 2 24 18 18 LEU HD2 H 0.732 0.011 2 25 18 18 LEU C C 175.841 . 1 26 18 18 LEU CA C 55.914 0.047 1 27 18 18 LEU CB C 42.597 0.051 1 28 18 18 LEU CG C 28.999 0.004 1 29 18 18 LEU CD1 C 27.003 0.0 2 30 18 18 LEU CD2 C 24.169 0.044 2 31 18 18 LEU N N 121.962 0.039 1 32 19 19 GLU H H 8.874 0.006 1 33 19 19 GLU HA H 4.579 0.006 1 34 19 19 GLU HB2 H 1.889 0.009 2 35 19 19 GLU HB3 H 1.807 0.013 2 36 19 19 GLU HG2 H 2.163 0.008 2 37 19 19 GLU HG3 H 2.033 0.007 2 38 19 19 GLU C C 174.376 . 1 39 19 19 GLU CA C 55.335 0.065 1 40 19 19 GLU CB C 32.068 0.054 1 41 19 19 GLU CG C 36.292 0.021 1 42 19 19 GLU N N 128.027 0.058 1 43 20 20 ILE H H 8.412 0.005 1 44 20 20 ILE HA H 4.629 0.012 1 45 20 20 ILE HB H 1.681 0.005 1 46 20 20 ILE HG12 H 0.780 0.016 2 47 20 20 ILE HG13 H 0.689 0.008 2 48 20 20 ILE HG2 H 0.680 0.006 1 49 20 20 ILE HD1 H 0.681 0.008 1 50 20 20 ILE C C 175.202 . 1 51 20 20 ILE CA C 60.558 0.04 1 52 20 20 ILE CB C 39.605 0.021 1 53 20 20 ILE CG1 C 27.376 0.034 1 54 20 20 ILE CG2 C 17.999 0.039 1 55 20 20 ILE CD1 C 14.372 0.07 1 56 20 20 ILE N N 124.226 0.016 1 57 21 21 LYS H H 8.912 0.004 1 58 21 21 LYS HA H 4.735 0.004 1 59 21 21 LYS HB2 H 1.800 0.007 2 60 21 21 LYS HB3 H 1.684 0.002 2 61 21 21 LYS HG2 H 1.266 0.004 2 62 21 21 LYS HG3 H 1.332 0.007 2 63 21 21 LYS HD2 H 1.620 0.012 2 64 21 21 LYS HD3 H 1.620 0.012 2 65 21 21 LYS HE2 H 2.880 0.006 1 66 21 21 LYS HE3 H 2.880 0.006 1 67 21 21 LYS C C 175.474 . 1 68 21 21 LYS CA C 54.602 0.049 1 69 21 21 LYS CB C 35.741 0.018 1 70 21 21 LYS CG C 24.616 0.031 1 71 21 21 LYS CD C 29.292 0.045 1 72 21 21 LYS CE C 42.041 0.046 1 73 21 21 LYS N N 127.501 0.04 1 74 22 22 ALA H H 8.958 0.006 1 75 22 22 ALA HA H 4.058 0.006 1 76 22 22 ALA HB H 1.104 0.008 1 77 22 22 ALA C C 177.181 . 1 78 22 22 ALA CA C 52.649 0.038 1 79 22 22 ALA CB C 17.757 0.053 1 80 22 22 ALA N N 129.405 0.045 1 81 23 23 ALA H H 9.050 0.002 1 82 23 23 ALA HA H 4.420 0.006 1 83 23 23 ALA HB H 1.101 0.005 1 84 23 23 ALA C C 177.150 . 1 85 23 23 ALA CA C 51.552 0.059 1 86 23 23 ALA CB C 19.417 0.044 1 87 23 23 ALA N N 128.658 0.015 1 88 24 24 GLY H H 7.415 0.004 1 89 24 24 GLY HA2 H 4.326 0.004 2 90 24 24 GLY HA3 H 3.797 0.006 2 91 24 24 GLY C C 172.236 . 1 92 24 24 GLY CA C 45.183 0.03 1 93 24 24 GLY N N 106.977 0.056 1 94 25 25 THR H H 8.069 0.005 1 95 25 25 THR HA H 5.257 0.005 1 96 25 25 THR HB H 3.814 0.006 1 97 25 25 THR HG2 H 1.083 0.007 1 98 25 25 THR C C 174.001 . 1 99 25 25 THR CA C 60.428 0.035 1 100 25 25 THR CB C 72.027 0.058 1 101 25 25 THR CG2 C 21.908 0.066 1 102 25 25 THR N N 113.527 0.042 1 103 26 26 GLU H H 8.902 0.006 1 104 26 26 GLU HA H 4.436 0.012 1 105 26 26 GLU HB2 H 1.903 0.008 2 106 26 26 GLU HB3 H 1.903 0.008 2 107 26 26 GLU HG2 H 2.119 0.009 1 108 26 26 GLU HG3 H 2.119 0.009 1 109 26 26 GLU C C 176.497 . 1 110 26 26 GLU CA C 55.397 0.057 1 111 26 26 GLU CB C 31.792 0.058 1 112 26 26 GLU CG C 35.985 0.022 1 113 26 26 GLU N N 125.485 0.03 1 114 27 27 GLY H H 9.100 0.005 1 115 27 27 GLY HA2 H 3.995 0.005 2 116 27 27 GLY HA3 H 3.629 0.004 2 117 27 27 GLY C C 174.485 . 1 118 27 27 GLY CA C 47.347 0.052 1 119 27 27 GLY N N 118.502 0.045 1 120 28 28 SER H H 8.747 0.005 1 121 28 28 SER HA H 4.466 0.008 1 122 28 28 SER HB2 H 3.784 0.004 2 123 28 28 SER HB3 H 4.359 0.004 2 124 28 28 SER C C 172.504 . 1 125 28 28 SER CA C 57.475 0.025 1 126 28 28 SER CB C 63.290 0.042 1 127 28 28 SER N N 121.906 0.046 1 128 29 29 LEU H H 8.173 0.006 1 129 29 29 LEU HA H 5.582 0.005 1 130 29 29 LEU HB2 H 2.156 0.003 2 131 29 29 LEU HB3 H 1.438 0.009 2 132 29 29 LEU HG H 1.414 0.006 1 133 29 29 LEU HD1 H 0.753 0.01 2 134 29 29 LEU HD2 H 0.812 0.011 2 135 29 29 LEU C C 176.092 . 1 136 29 29 LEU CA C 54.213 0.038 1 137 29 29 LEU CB C 44.374 0.045 1 138 29 29 LEU CG C 27.493 0.067 1 139 29 29 LEU CD1 C 25.929 0.047 2 140 29 29 LEU CD2 C 25.529 0.082 2 141 29 29 LEU N N 127.600 0.024 1 142 30 30 THR H H 8.822 0.004 1 143 30 30 THR HA H 4.904 0.006 1 144 30 30 THR HB H 4.035 0.006 1 145 30 30 THR HG2 H 0.796 0.007 1 146 30 30 THR C C 176.044 . 1 147 30 30 THR CA C 62.392 0.026 1 148 30 30 THR CB C 70.637 0.061 1 149 30 30 THR CG2 C 21.406 0.047 1 150 30 30 THR N N 124.748 0.04 1 151 31 31 THR H H 8.212 0.006 1 152 31 31 THR HA H 5.139 0.006 1 153 31 31 THR HB H 3.679 0.005 1 154 31 31 THR HG2 H 1.054 0.011 1 155 31 31 THR C C 172.704 . 1 156 31 31 THR CA C 62.110 0.034 1 157 31 31 THR CB C 69.805 0.047 1 158 31 31 THR CG2 C 21.679 0.082 1 159 31 31 THR N N 123.203 0.046 1 160 32 32 TYR H H 9.567 0.004 1 161 32 32 TYR HA H 5.132 0.006 1 162 32 32 TYR HB2 H 2.574 0.004 2 163 32 32 TYR HB3 H 2.477 0.006 2 164 32 32 TYR HD1 H 6.736 0.008 1 165 32 32 TYR HD2 H 6.736 0.008 1 166 32 32 TYR HE1 H 6.736 0.008 1 167 32 32 TYR HE2 H 6.736 0.008 1 168 32 32 TYR C C 174.510 . 1 169 32 32 TYR CA C 56.589 0.032 1 170 32 32 TYR CB C 41.491 0.052 1 171 32 32 TYR CD1 C 132.596 . 1 172 32 32 TYR CD2 C 132.596 . 1 173 32 32 TYR CE1 C 118.161 . 1 174 32 32 TYR CE2 C 118.161 . 1 175 32 32 TYR N N 125.371 0.027 1 176 33 33 GLU H H 9.254 0.007 1 177 33 33 GLU HA H 5.163 0.01 1 178 33 33 GLU HB2 H 1.912 0.008 2 179 33 33 GLU HB3 H 1.756 0.009 2 180 33 33 GLU HG2 H 2.120 0.007 2 181 33 33 GLU HG3 H 1.972 0.006 2 182 33 33 GLU C C 176.413 . 1 183 33 33 GLU CA C 54.349 0.038 1 184 33 33 GLU CB C 32.277 0.035 1 185 33 33 GLU CG C 36.457 0.072 1 186 33 33 GLU N N 120.377 0.045 1 187 34 34 VAL H H 8.897 0.007 1 188 34 34 VAL HA H 5.196 0.011 1 189 34 34 VAL HB H 1.928 0.005 1 190 34 34 VAL HG1 H 0.795 0.005 2 191 34 34 VAL HG2 H 0.787 0.012 2 192 34 34 VAL C C 174.126 . 1 193 34 34 VAL CA C 59.974 0.08 1 194 34 34 VAL CB C 33.954 0.07 1 195 34 34 VAL CG1 C 21.633 0.067 2 196 34 34 VAL CG2 C 21.360 0.066 2 197 34 34 VAL N N 123.003 0.048 1 198 35 35 SER H H 8.760 0.006 1 199 35 35 SER HA H 4.775 0.009 1 200 35 35 SER HB2 H 3.854 0.015 2 201 35 35 SER HB3 H 3.806 0.01 2 202 35 35 SER C C 173.792 . 1 203 35 35 SER CA C 57.358 0.054 1 204 35 35 SER CB C 65.831 0.052 1 205 35 35 SER N N 118.746 0.05 1 206 36 36 GLY H H 8.586 0.005 1 207 36 36 GLY HA2 H 4.332 0.004 2 208 36 36 GLY HA3 H 3.621 0.004 2 209 36 36 GLY C C 173.312 . 1 210 36 36 GLY CA C 45.962 0.054 1 211 36 36 GLY N N 107.235 0.039 1 212 37 37 ALA H H 7.428 0.007 1 213 37 37 ALA HA H 4.537 0.005 1 214 37 37 ALA HB H 1.180 0.005 1 215 37 37 ALA C C 176.381 . 1 216 37 37 ALA CA C 50.837 0.046 1 217 37 37 ALA CB C 22.324 0.037 1 218 37 37 ALA N N 119.789 0.034 1 219 38 38 ASP H H 8.546 0.004 1 220 38 38 ASP HA H 4.423 0.01 1 221 38 38 ASP HB2 H 2.614 0.01 2 222 38 38 ASP HB3 H 2.560 0.003 2 223 38 38 ASP C C 175.305 . 1 224 38 38 ASP CA C 55.184 0.005 1 225 38 38 ASP CB C 41.228 0.069 1 226 38 38 ASP N N 120.166 0.058 1 227 39 39 LYS H H 7.507 0.003 1 228 39 39 LYS HA H 4.658 0.004 1 229 39 39 LYS HB2 H 1.567 0.008 2 230 39 39 LYS HB3 H 1.568 0.008 2 231 39 39 LYS HG2 H 1.137 0.007 2 232 39 39 LYS HG3 H 1.302 0.009 2 233 39 39 LYS HD2 H 1.550 0.003 2 234 39 39 LYS HD3 H 1.553 0.006 2 235 39 39 LYS HE2 H 2.821 0.006 2 236 39 39 LYS HE3 H 2.823 0.008 2 237 39 39 LYS C C 174.922 . 1 238 39 39 LYS CA C 54.933 0.048 1 239 39 39 LYS CB C 34.625 0.043 1 240 39 39 LYS CG C 24.548 0.051 1 241 39 39 LYS CD C 29.071 0.013 1 242 39 39 LYS CE C 41.897 0.044 1 243 39 39 LYS N N 119.194 0.035 1 244 40 40 ILE H H 8.833 0.006 1 245 40 40 ILE HA H 4.325 0.004 1 246 40 40 ILE HB H 1.402 0.004 1 247 40 40 ILE HG12 H 1.318 0.006 2 248 40 40 ILE HG13 H 0.810 0.013 2 249 40 40 ILE HG2 H 0.537 0.007 1 250 40 40 ILE HD1 H 0.600 0.008 1 251 40 40 ILE C C 173.142 . 1 252 40 40 ILE CA C 60.080 0.052 1 253 40 40 ILE CB C 39.786 0.056 1 254 40 40 ILE CG1 C 26.665 0.049 1 255 40 40 ILE CG2 C 18.901 0.073 1 256 40 40 ILE CD1 C 12.602 0.031 1 257 40 40 ILE N N 124.090 0.05 1 258 41 41 GLU H H 9.098 0.007 1 259 41 41 GLU HA H 4.645 0.01 1 260 41 41 GLU HB2 H 1.914 0.007 2 261 41 41 GLU HB3 H 1.779 0.008 2 262 41 41 GLU HG2 H 1.844 0.003 2 263 41 41 GLU HG3 H 1.769 0.009 2 264 41 41 GLU C C 174.486 . 1 265 41 41 GLU CA C 55.049 0.034 1 266 41 41 GLU CB C 32.364 0.06 1 267 41 41 GLU CG C 37.411 0.075 1 268 41 41 GLU N N 126.721 0.038 1 269 42 42 LEU H H 8.714 0.005 1 270 42 42 LEU HA H 4.774 0.007 1 271 42 42 LEU HB2 H 1.981 0.005 2 272 42 42 LEU HB3 H 1.119 0.004 2 273 42 42 LEU HG H 1.364 0.008 1 274 42 42 LEU HD1 H 0.761 0.01 2 275 42 42 LEU HD2 H 0.752 0.011 2 276 42 42 LEU C C 174.545 . 1 277 42 42 LEU CA C 53.507 0.056 1 278 42 42 LEU CB C 45.315 0.05 1 279 42 42 LEU CG C 27.206 0.049 1 280 42 42 LEU CD1 C 25.796 0.054 1 281 42 42 LEU CD2 C 23.834 0.027 1 282 42 42 LEU N N 128.976 0.023 1 283 43 43 GLU H H 9.091 0.008 1 284 43 43 GLU HA H 5.201 0.007 1 285 43 43 GLU HB2 H 1.802 0.01 2 286 43 43 GLU HB3 H 1.724 0.011 2 287 43 43 GLU HG2 H 1.916 0.007 2 288 43 43 GLU HG3 H 1.728 0.01 2 289 43 43 GLU C C 174.051 . 1 290 43 43 GLU CA C 54.813 0.054 1 291 43 43 GLU CB C 33.974 0.043 1 292 43 43 GLU CG C 37.304 0.077 1 293 43 43 GLU N N 126.673 0.047 1 294 44 44 LEU H H 9.418 0.005 1 295 44 44 LEU HA H 5.189 0.005 1 296 44 44 LEU HB2 H 1.832 0.006 2 297 44 44 LEU HB3 H 1.343 0.004 2 298 44 44 LEU HG H 1.734 0.007 1 299 44 44 LEU HD1 H 0.912 0.009 2 300 44 44 LEU HD2 H 0.812 0.014 2 301 44 44 LEU C C 175.154 . 1 302 44 44 LEU CA C 52.816 0.06 1 303 44 44 LEU CB C 44.041 0.037 1 304 44 44 LEU CG C 27.822 0.05 1 305 44 44 LEU CD1 C 26.440 0.055 2 306 44 44 LEU CD2 C 26.414 0.073 2 307 44 44 LEU N N 125.871 0.045 1 308 45 45 LYS H H 8.731 0.006 1 309 45 45 LYS HA H 5.040 0.005 1 310 45 45 LYS HB2 H 1.597 0.004 2 311 45 45 LYS HB3 H 1.597 0.005 2 312 45 45 LYS HG2 H 1.111 0.01 2 313 45 45 LYS HG3 H 1.110 0.01 2 314 45 45 LYS HD2 H 1.449 0.009 2 315 45 45 LYS HD3 H 1.448 0.01 2 316 45 45 LYS HE2 H 2.772 0.006 2 317 45 45 LYS HE3 H 2.772 0.007 2 318 45 45 LYS C C 174.869 . 1 319 45 45 LYS CA C 55.068 0.024 1 320 45 45 LYS CB C 36.040 0.034 1 321 45 45 LYS CG C 24.886 0.034 1 322 45 45 LYS CD C 29.134 0.054 1 323 45 45 LYS CE C 42.025 0.042 1 324 45 45 LYS N N 121.818 0.03 1 325 46 46 ALA H H 8.206 0.003 1 326 46 46 ALA HA H 5.497 0.003 1 327 46 46 ALA HB H 1.415 0.004 1 328 46 46 ALA C C 178.243 . 1 329 46 46 ALA CA C 50.455 0.057 1 330 46 46 ALA CB C 20.551 0.037 1 331 46 46 ALA N N 131.303 0.032 1 332 47 47 SER H H 9.132 0.003 1 333 47 47 SER HA H 4.491 0.004 1 334 47 47 SER HB2 H 3.967 0.002 2 335 47 47 SER HB3 H 3.778 0.012 2 336 47 47 SER C C 173.993 . 1 337 47 47 SER CA C 59.035 0.041 1 338 47 47 SER CB C 63.146 0.052 1 339 47 47 SER N N 119.863 0.018 1 340 48 48 ASP H H 8.043 0.006 1 341 48 48 ASP HA H 4.296 0.006 1 342 48 48 ASP HB2 H 2.735 0.006 2 343 48 48 ASP HB3 H 2.575 0.006 2 344 48 48 ASP C C 173.944 . 1 345 48 48 ASP CA C 52.571 0.048 1 346 48 48 ASP CB C 42.437 0.087 1 347 48 48 ASP N N 117.344 0.042 1 348 49 49 SER H H 8.864 0.005 1 349 49 49 SER HA H 4.811 0.004 1 350 49 49 SER HB2 H 3.680 0.006 2 351 49 49 SER HB3 H 3.676 0.004 2 352 49 49 SER C C 175.913 . 1 353 49 49 SER CA C 59.542 0.08 1 354 49 49 SER CB C 63.443 0.037 1 355 49 49 SER N N 114.553 0.011 1 356 50 50 SER H H 8.532 0.008 1 357 50 50 SER HA H 4.635 0.005 1 358 50 50 SER HB2 H 3.884 0.005 2 359 50 50 SER HB3 H 3.754 0.005 2 360 50 50 SER C C 172.599 . 1 361 50 50 SER CA C 58.552 0.046 1 362 50 50 SER CB C 65.851 0.074 1 363 50 50 SER N N 118.943 0.048 1 364 51 51 TRP H H 8.988 0.006 1 365 51 51 TRP HA H 4.722 0.011 1 366 51 51 TRP HB2 H 3.167 0.006 2 367 51 51 TRP HB3 H 3.035 0.006 2 368 51 51 TRP HD1 H 7.102 0.005 1 369 51 51 TRP HE1 H 10.368 0.004 1 370 51 51 TRP HE3 H 7.175 0.005 1 371 51 51 TRP HZ2 H 7.348 0.004 1 372 51 51 TRP HZ3 H 6.590 0.005 1 373 51 51 TRP HH2 H 6.848 0.003 1 374 51 51 TRP C C 176.152 . 1 375 51 51 TRP CA C 58.859 0.065 1 376 51 51 TRP CB C 29.319 0.066 1 377 51 51 TRP CD1 C 127.076 . 1 378 51 51 TRP CE3 C 119.986 . 1 379 51 51 TRP CZ2 C 114.342 . 1 380 51 51 TRP CZ3 C 120.889 . 1 381 51 51 TRP CH2 C 124.112 . 1 382 51 51 TRP N N 128.586 0.049 1 383 51 51 TRP NE1 N 130.002 0.019 1 384 52 52 ILE H H 8.262 0.004 1 385 52 52 ILE HA H 5.070 0.005 1 386 52 52 ILE HB H 1.283 0.007 1 387 52 52 ILE HG12 H 1.075 0.005 2 388 52 52 ILE HG13 H 0.760 0.009 2 389 52 52 ILE HG2 H 0.681 0.007 1 390 52 52 ILE HD1 H 0.354 0.005 1 391 52 52 ILE C C 172.583 . 1 392 52 52 ILE CA C 58.298 0.036 1 393 52 52 ILE CB C 44.694 0.055 1 394 52 52 ILE CG1 C 25.880 0.051 1 395 52 52 ILE CG2 C 19.817 0.054 1 396 52 52 ILE CD1 C 15.343 0.073 1 397 52 52 ILE N N 123.861 0.053 1 398 53 53 ARG H H 7.728 0.004 1 399 53 53 ARG HA H 4.618 0.017 1 400 53 53 ARG HB2 H 1.573 0.007 2 401 53 53 ARG HB3 H 1.471 0.005 2 402 53 53 ARG HG2 H 1.612 0.015 2 403 53 53 ARG HG3 H 1.135 0.01 2 404 53 53 ARG HD2 H 3.148 0.007 2 405 53 53 ARG HD3 H 3.147 0.008 2 406 53 53 ARG HE H 7.398 . 1 407 53 53 ARG C C 175.501 . 1 408 53 53 ARG CA C 55.257 0.064 1 409 53 53 ARG CB C 34.427 0.063 1 410 53 53 ARG CG C 26.807 0.051 1 411 53 53 ARG CD C 43.978 0.042 1 412 53 53 ARG N N 116.860 0.015 1 413 54 54 VAL H H 9.316 0.008 1 414 54 54 VAL HA H 5.157 0.007 1 415 54 54 VAL HB H 1.766 0.008 1 416 54 54 VAL HG1 H 0.636 0.006 2 417 54 54 VAL HG2 H 0.806 0.006 2 418 54 54 VAL C C 175.242 . 1 419 54 54 VAL CA C 60.352 0.021 1 420 54 54 VAL CB C 33.303 0.06 1 421 54 54 VAL CG1 C 21.443 0.0 2 422 54 54 VAL CG2 C 20.561 0.009 2 423 54 54 VAL N N 130.646 0.056 1 424 55 55 ARG H H 9.430 0.006 1 425 55 55 ARG HA H 5.333 0.006 1 426 55 55 ARG HB2 H 2.248 0.005 2 427 55 55 ARG HB3 H 1.347 0.007 2 428 55 55 ARG HG2 H 1.753 0.006 2 429 55 55 ARG HG3 H 1.200 0.005 2 430 55 55 ARG HD2 H 3.000 0.015 2 431 55 55 ARG HD3 H 2.971 0.011 2 432 55 55 ARG C C 174.942 . 1 433 55 55 ARG CA C 54.263 0.057 1 434 55 55 ARG CB C 34.297 0.048 1 435 55 55 ARG CG C 26.082 0.076 1 436 55 55 ARG CD C 43.769 0.031 1 437 55 55 ARG N N 126.745 0.047 1 438 56 56 ASP H H 8.483 0.009 1 439 56 56 ASP HA H 4.588 0.007 1 440 56 56 ASP HB2 H 3.774 0.006 2 441 56 56 ASP HB3 H 2.476 0.003 2 442 56 56 ASP C C 178.930 . 1 443 56 56 ASP CA C 52.140 0.058 1 444 56 56 ASP CB C 41.356 0.036 1 445 56 56 ASP N N 118.718 0.054 1 446 57 57 GLU H H 8.906 0.004 1 447 57 57 GLU HA H 4.281 0.005 1 448 57 57 GLU HB2 H 2.385 0.005 2 449 57 57 GLU HB3 H 2.263 0.007 2 450 57 57 GLU HG2 H 2.512 0.012 2 451 57 57 GLU HG3 H 1.999 0.006 2 452 57 57 GLU C C 176.865 . 1 453 57 57 GLU CA C 58.342 0.02 1 454 57 57 GLU CB C 29.498 0.02 1 455 57 57 GLU CG C 33.710 0.025 1 456 57 57 GLU N N 117.359 0.043 1 457 58 58 ASN H H 8.371 0.007 1 458 58 58 ASN HA H 4.991 0.006 1 459 58 58 ASN HB2 H 2.975 0.009 2 460 58 58 ASN HB3 H 2.780 0.005 2 461 58 58 ASN HD21 H 8.038 0.004 1 462 58 58 ASN HD22 H 7.191 0.006 1 463 58 58 ASN C C 175.189 . 1 464 58 58 ASN CA C 52.747 0.058 1 465 58 58 ASN CB C 39.207 0.068 1 466 58 58 ASN CG C 177.714 . 1 467 58 58 ASN N N 119.574 0.024 1 468 58 58 ASN ND2 N 116.717 0.068 1 469 59 59 SER H H 8.432 0.007 1 470 59 59 SER HA H 3.779 0.006 1 471 59 59 SER HB2 H 4.121 0.003 2 472 59 59 SER HB3 H 4.056 0.003 2 473 59 59 SER C C 173.270 . 1 474 59 59 SER CA C 60.313 0.016 1 475 59 59 SER CB C 61.904 0.082 1 476 59 59 SER N N 112.199 0.053 1 477 60 60 SER H H 8.536 0.006 1 478 60 60 SER HA H 4.521 0.003 1 479 60 60 SER HB2 H 3.864 0.006 2 480 60 60 SER HB3 H 3.796 0.014 2 481 60 60 SER C C 175.076 . 1 482 60 60 SER CA C 57.468 0.069 1 483 60 60 SER CB C 63.141 0.088 1 484 60 60 SER N N 117.748 0.046 1 485 61 61 SER H H 8.864 0.008 1 486 61 61 SER HA H 4.328 0.006 1 487 61 61 SER HB2 H 3.782 0.006 2 488 61 61 SER HB3 H 3.647 0.008 2 489 61 61 SER C C 175.165 . 1 490 61 61 SER CA C 59.731 0.062 1 491 61 61 SER CB C 63.041 0.061 1 492 61 61 SER N N 120.079 0.01 1 493 62 62 LEU H H 9.303 0.005 1 494 62 62 LEU HA H 4.335 0.01 1 495 62 62 LEU HB2 H 1.533 0.006 2 496 62 62 LEU HB3 H 1.355 0.007 2 497 62 62 LEU HG H 1.634 0.008 1 498 62 62 LEU HD1 H 0.731 0.008 2 499 62 62 LEU HD2 H 0.904 0.006 2 500 62 62 LEU C C 177.094 . 1 501 62 62 LEU CA C 55.454 0.052 1 502 62 62 LEU CB C 43.363 0.033 1 503 62 62 LEU CG C 26.774 0.084 1 504 62 62 LEU CD1 C 24.753 0.096 2 505 62 62 LEU CD2 C 22.843 0.034 2 506 62 62 LEU N N 128.575 0.018 1 507 63 63 LYS H H 7.152 0.004 1 508 63 63 LYS HA H 4.194 0.006 1 509 63 63 LYS HB2 H 1.355 0.008 2 510 63 63 LYS HB3 H 0.677 0.007 2 511 63 63 LYS HG2 H 0.564 0.01 2 512 63 63 LYS HG3 H 0.201 0.005 2 513 63 63 LYS HD2 H 1.409 0.009 2 514 63 63 LYS HD3 H 1.132 0.004 2 515 63 63 LYS HE2 H 2.516 0.007 2 516 63 63 LYS HE3 H 2.242 0.005 2 517 63 63 LYS C C 173.131 . 1 518 63 63 LYS CA C 54.874 0.061 1 519 63 63 LYS CB C 34.385 0.058 1 520 63 63 LYS CG C 24.656 0.052 1 521 63 63 LYS CD C 27.969 0.053 1 522 63 63 LYS CE C 42.077 0.073 1 523 63 63 LYS N N 117.761 0.027 1 524 64 64 GLU H H 8.608 0.008 1 525 64 64 GLU HA H 4.822 0.008 1 526 64 64 GLU HB2 H 1.888 0.005 2 527 64 64 GLU HB3 H 1.887 0.006 2 528 64 64 GLU HG2 H 2.155 0.01 2 529 64 64 GLU HG3 H 2.117 0.008 2 530 64 64 GLU C C 174.210 . 1 531 64 64 GLU CA C 55.247 0.063 1 532 64 64 GLU CB C 32.257 0.051 1 533 64 64 GLU CG C 36.023 0.011 1 534 64 64 GLU N N 127.312 0.048 1 535 65 65 GLY H H 8.090 0.004 1 536 65 65 GLY HA2 H 4.366 0.005 2 537 65 65 GLY HA3 H 3.631 0.008 2 538 65 65 GLY C C 171.364 . 1 539 65 65 GLY CA C 43.986 0.043 1 540 65 65 GLY N N 112.316 0.06 1 541 66 66 THR H H 8.491 0.005 1 542 66 66 THR HA H 4.409 0.006 1 543 66 66 THR HB H 3.919 0.01 1 544 66 66 THR HG2 H 0.998 0.005 1 545 66 66 THR C C 174.907 . 1 546 66 66 THR CA C 63.206 0.062 1 547 66 66 THR CB C 69.507 0.029 1 548 66 66 THR CG2 C 21.851 0.042 1 549 66 66 THR N N 116.290 0.022 1 550 67 67 LEU H H 8.806 0.005 1 551 67 67 LEU HA H 4.355 0.007 1 552 67 67 LEU HB2 H 1.576 0.008 2 553 67 67 LEU HB3 H 1.368 0.005 2 554 67 67 LEU HG H 1.480 0.019 1 555 67 67 LEU HD1 H 0.651 0.009 2 556 67 67 LEU HD2 H 0.589 0.01 2 557 67 67 LEU C C 175.290 . 1 558 67 67 LEU CA C 53.869 0.033 1 559 67 67 LEU CB C 43.239 0.05 1 560 67 67 LEU CG C 26.664 0.058 1 561 67 67 LEU CD1 C 25.331 0.039 2 562 67 67 LEU CD2 C 24.336 0.047 2 563 67 67 LEU N N 131.326 0.034 1 564 68 68 LYS H H 8.666 0.006 1 565 68 68 LYS HA H 4.127 0.004 1 566 68 68 LYS HB2 H 1.792 0.008 2 567 68 68 LYS HB3 H 1.599 0.006 2 568 68 68 LYS HG2 H 1.479 0.005 2 569 68 68 LYS HG3 H 1.387 0.006 2 570 68 68 LYS HD2 H 1.637 0.023 2 571 68 68 LYS HD3 H 1.564 0.016 2 572 68 68 LYS HE2 H 2.953 0.008 1 573 68 68 LYS HE3 H 2.953 0.008 1 574 68 68 LYS C C 175.033 . 1 575 68 68 LYS CA C 55.248 0.037 1 576 68 68 LYS CB C 33.481 0.089 1 577 68 68 LYS CG C 25.133 0.069 1 578 68 68 LYS CD C 28.987 0.039 1 579 68 68 LYS CE C 41.917 0.026 1 580 68 68 LYS N N 123.132 0.045 1 581 69 69 LYS H H 8.052 0.006 1 582 69 69 LYS HA H 3.162 0.005 1 583 69 69 LYS HB2 H 1.731 0.011 2 584 69 69 LYS HB3 H 1.609 0.008 2 585 69 69 LYS HG2 H 1.301 0.009 2 586 69 69 LYS HG3 H 1.163 0.005 2 587 69 69 LYS HD2 H 1.669 0.001 1 588 69 69 LYS HD3 H 1.669 0.001 1 589 69 69 LYS HE2 H 2.991 0.008 2 590 69 69 LYS HE3 H 2.991 0.008 2 591 69 69 LYS CA C 59.350 0.014 1 592 69 69 LYS CB C 32.425 0.071 1 593 69 69 LYS CG C 23.906 0.04 1 594 69 69 LYS CD C 29.369 0.014 1 595 69 69 LYS CE C 42.196 0.018 1 596 69 69 LYS N N 118.407 0.03 1 597 70 70 ASP H H 8.187 0.009 1 598 70 70 ASP HA H 4.254 0.006 1 599 70 70 ASP HB2 H 2.969 0.006 2 600 70 70 ASP HB3 H 2.837 0.008 2 601 70 70 ASP C C 174.612 . 1 602 70 70 ASP CA C 57.093 0.027 1 603 70 70 ASP CB C 39.142 0.064 1 604 71 71 GLU H H 8.508 0.007 1 605 71 71 GLU HA H 4.268 0.004 1 606 71 71 GLU HB2 H 2.079 0.007 2 607 71 71 GLU HB3 H 1.964 0.006 2 608 71 71 GLU HG2 H 2.321 0.006 2 609 71 71 GLU HG3 H 2.157 0.008 2 610 71 71 GLU C C 175.191 . 1 611 71 71 GLU CA C 56.966 0.035 1 612 71 71 GLU CB C 31.287 0.041 1 613 71 71 GLU CG C 37.162 0.048 1 614 71 71 GLU N N 123.123 0.06 1 615 72 72 THR H H 8.054 0.005 1 616 72 72 THR HA H 5.454 0.006 1 617 72 72 THR HB H 3.913 0.004 1 618 72 72 THR HG2 H 1.064 0.006 1 619 72 72 THR C C 174.595 . 1 620 72 72 THR CA C 59.845 0.051 1 621 72 72 THR CB C 71.999 0.068 1 622 72 72 THR CG2 C 21.844 0.04 1 623 72 72 THR N N 114.302 0.06 1 624 73 73 TYR H H 8.930 0.008 1 625 73 73 TYR HA H 4.723 0.013 1 626 73 73 TYR HB2 H 2.858 0.005 2 627 73 73 TYR HB3 H 2.477 0.015 2 628 73 73 TYR HD1 H 6.855 0.003 1 629 73 73 TYR HD2 H 6.855 0.003 1 630 73 73 TYR HE1 H 6.473 0.004 1 631 73 73 TYR HE2 H 6.473 0.004 1 632 73 73 TYR C C 172.686 . 1 633 73 73 TYR CA C 57.373 0.051 1 634 73 73 TYR CB C 41.311 0.083 1 635 73 73 TYR CD1 C 132.253 . 1 636 73 73 TYR CD2 C 132.253 . 1 637 73 73 TYR CE1 C 117.645 . 1 638 73 73 TYR CE2 C 117.645 . 1 639 73 73 TYR N N 125.301 0.045 1 640 74 74 LYS H H 7.806 0.008 1 641 74 74 LYS HA H 5.202 0.005 1 642 74 74 LYS HB2 H 1.508 0.006 2 643 74 74 LYS HB3 H 1.352 0.006 2 644 74 74 LYS HG2 H 1.166 0.007 2 645 74 74 LYS HG3 H 1.077 0.011 2 646 74 74 LYS HD2 H 1.457 0.003 2 647 74 74 LYS HD3 H 1.458 0.003 2 648 74 74 LYS HE2 H 2.707 0.005 2 649 74 74 LYS HE3 H 2.707 0.005 2 650 74 74 LYS C C 174.381 . 1 651 74 74 LYS CA C 54.001 0.049 1 652 74 74 LYS CB C 36.108 0.053 1 653 74 74 LYS CG C 25.035 0.044 1 654 74 74 LYS CD C 29.373 0.047 1 655 74 74 LYS CE C 41.612 0.059 1 656 74 74 LYS N N 127.734 0.022 1 657 75 75 LYS H H 8.566 0.008 1 658 75 75 LYS HA H 4.225 0.011 1 659 75 75 LYS HB2 H 1.548 0.009 2 660 75 75 LYS HB3 H 1.366 0.006 2 661 75 75 LYS HG2 H 1.185 0.014 2 662 75 75 LYS HG3 H 1.137 0.016 2 663 75 75 LYS HD2 H 1.856 0.007 2 664 75 75 LYS HD3 H 1.586 0.01 2 665 75 75 LYS HE2 H 2.984 0.012 2 666 75 75 LYS HE3 H 2.912 0.008 2 667 75 75 LYS C C 174.074 . 1 668 75 75 LYS CA C 54.457 0.057 1 669 75 75 LYS CB C 37.044 0.064 1 670 75 75 LYS CG C 24.718 0.02 1 671 75 75 LYS CD C 28.097 0.055 1 672 75 75 LYS CE C 42.387 0.075 1 673 75 75 LYS N N 122.287 0.058 1 674 76 76 ASP H H 8.767 0.008 1 675 76 76 ASP HA H 4.779 0.009 1 676 76 76 ASP HB2 H 2.907 0.006 2 677 76 76 ASP HB3 H 2.575 0.003 2 678 76 76 ASP C C 177.151 . 1 679 76 76 ASP CA C 54.696 0.073 1 680 76 76 ASP CB C 40.417 0.054 1 681 76 76 ASP N N 127.955 0.016 1 682 77 77 ILE H H 8.811 0.007 1 683 77 77 ILE HA H 4.635 0.007 1 684 77 77 ILE HB H 2.064 0.007 1 685 77 77 ILE HG12 H 1.067 0.007 2 686 77 77 ILE HG13 H 1.067 0.007 2 687 77 77 ILE HG2 H 0.725 0.008 1 688 77 77 ILE HD1 H 0.676 0.004 1 689 77 77 ILE C C 175.503 . 1 690 77 77 ILE CA C 60.807 0.091 1 691 77 77 ILE CB C 37.717 0.066 1 692 77 77 ILE CG1 C 26.585 0.015 1 693 77 77 ILE CG2 C 17.631 0.069 1 694 77 77 ILE CD1 C 14.396 0.03 1 695 77 77 ILE N N 121.523 0.046 1 696 78 78 THR H H 8.580 0.006 1 697 78 78 THR HA H 3.400 0.004 1 698 78 78 THR HB H 3.978 0.003 1 699 78 78 THR HG2 H 1.236 0.007 1 700 78 78 THR C C 174.247 . 1 701 78 78 THR CA C 68.240 0.051 1 702 78 78 THR CB C 69.259 0.043 1 703 78 78 THR CG2 C 22.141 0.047 1 704 78 78 THR N N 120.839 0.05 1 705 79 79 ASP H H 8.281 0.004 1 706 79 79 ASP HA H 4.441 0.003 1 707 79 79 ASP HB2 H 2.658 0.002 2 708 79 79 ASP HB3 H 2.617 0.007 2 709 79 79 ASP C C 175.816 . 1 710 79 79 ASP CA C 53.729 0.025 1 711 79 79 ASP CB C 40.325 0.072 1 712 79 79 ASP N N 115.012 0.023 1 713 80 80 GLN H H 7.594 0.006 1 714 80 80 GLN HA H 4.355 0.009 1 715 80 80 GLN HB2 H 2.187 0.006 2 716 80 80 GLN HB3 H 1.892 0.007 2 717 80 80 GLN HG2 H 2.329 0.006 2 718 80 80 GLN HG3 H 1.876 0.007 2 719 80 80 GLN HE21 H 7.299 0.013 1 720 80 80 GLN HE22 H 6.924 0.005 1 721 80 80 GLN C C 177.278 . 1 722 80 80 GLN CA C 53.621 0.044 1 723 80 80 GLN CB C 29.809 0.066 1 724 80 80 GLN CG C 32.836 0.073 1 725 80 80 GLN CD C 177.247 . 1 726 80 80 GLN N N 118.944 0.035 1 727 80 80 GLN NE2 N 111.664 0.06 1 728 81 81 LYS H H 9.770 0.004 1 729 81 81 LYS HA H 4.191 0.004 1 730 81 81 LYS HB2 H 1.919 0.007 2 731 81 81 LYS HB3 H 1.823 0.014 2 732 81 81 LYS HG2 H 1.662 0.007 2 733 81 81 LYS HG3 H 1.548 0.004 2 734 81 81 LYS HD2 H 1.716 0.013 2 735 81 81 LYS HD3 H 1.697 0.003 2 736 81 81 LYS HE2 H 2.974 0.002 1 737 81 81 LYS C C 177.232 . 1 738 81 81 LYS CA C 59.383 0.048 1 739 81 81 LYS CB C 32.855 0.044 1 740 81 81 LYS CG C 25.360 0.057 1 741 81 81 LYS CD C 28.869 0.006 1 742 81 81 LYS CE C 41.807 0.007 1 743 81 81 LYS N N 124.016 0.018 1 744 82 82 GLN H H 7.250 0.005 1 745 82 82 GLN HA H 5.415 0.004 1 746 82 82 GLN HB2 H 2.325 0.003 2 747 82 82 GLN HB3 H 1.814 0.005 2 748 82 82 GLN HG2 H 2.118 0.004 2 749 82 82 GLN HG3 H 2.070 0.015 2 750 82 82 GLN HE21 H 7.742 0.002 1 751 82 82 GLN HE22 H 6.740 0.002 1 752 82 82 GLN C C 173.260 . 1 753 82 82 GLN CA C 53.754 0.053 1 754 82 82 GLN CB C 31.462 0.071 1 755 82 82 GLN CG C 32.253 0.068 1 756 82 82 GLN CD C 180.539 . 1 757 82 82 GLN N N 110.551 0.041 1 758 82 82 GLN NE2 N 112.121 0.063 1 759 83 83 VAL H H 8.402 0.006 1 760 83 83 VAL HA H 4.767 0.01 1 761 83 83 VAL HB H 2.170 0.005 1 762 83 83 VAL HG1 H 0.849 0.008 2 763 83 83 VAL HG2 H 0.710 0.007 2 764 83 83 VAL C C 174.650 . 1 765 83 83 VAL CA C 59.784 0.025 1 766 83 83 VAL CB C 36.050 0.047 1 767 83 83 VAL CG1 C 21.805 0.052 2 768 83 83 VAL CG2 C 20.010 0.026 2 769 83 83 VAL N N 111.141 0.053 1 770 84 84 ASP H H 8.538 0.006 1 771 84 84 ASP HA H 5.642 0.004 1 772 84 84 ASP HB2 H 2.458 0.011 2 773 84 84 ASP HB3 H 2.434 0.01 2 774 84 84 ASP C C 174.066 . 1 775 84 84 ASP CA C 53.014 0.028 1 776 84 84 ASP CB C 44.403 0.018 1 777 84 84 ASP N N 117.663 0.061 1 778 85 85 ILE H H 9.318 0.004 1 779 85 85 ILE HA H 4.861 0.006 1 780 85 85 ILE HB H 1.874 0.006 1 781 85 85 ILE HG12 H 1.538 0.007 2 782 85 85 ILE HG13 H 1.037 0.008 2 783 85 85 ILE HG2 H 0.705 0.008 1 784 85 85 ILE HD1 H 0.852 0.009 1 785 85 85 ILE C C 173.781 . 1 786 85 85 ILE CA C 60.157 0.046 1 787 85 85 ILE CB C 42.342 0.043 1 788 85 85 ILE CG1 C 28.781 0.064 1 789 85 85 ILE CG2 C 18.786 0.033 1 790 85 85 ILE CD1 C 16.752 0.038 1 791 85 85 ILE N N 121.250 0.02 1 792 86 86 ARG H H 9.249 0.004 1 793 86 86 ARG HA H 5.478 0.007 1 794 86 86 ARG HB2 H 1.856 0.007 1 795 86 86 ARG HB3 H 1.856 0.007 1 796 86 86 ARG HG2 H 1.705 0.008 2 797 86 86 ARG HG3 H 1.684 0.009 2 798 86 86 ARG HD2 H 3.216 0.005 2 799 86 86 ARG HD3 H 3.066 0.004 2 800 86 86 ARG C C 174.857 . 1 801 86 86 ARG CA C 53.822 0.049 1 802 86 86 ARG CB C 33.031 0.055 1 803 86 86 ARG CG C 27.447 0.009 1 804 86 86 ARG CD C 43.688 0.063 1 805 86 86 ARG N N 128.049 0.04 1 806 87 87 THR H H 8.799 0.004 1 807 87 87 THR HA H 5.466 0.005 1 808 87 87 THR HB H 4.049 0.007 1 809 87 87 THR HG2 H 1.199 0.005 1 810 87 87 THR C C 173.845 . 1 811 87 87 THR CA C 58.030 0.05 1 812 87 87 THR CB C 70.500 0.032 1 813 87 87 THR CG2 C 17.979 0.04 1 814 87 87 THR N N 117.313 0.04 1 815 88 88 GLY H H 8.747 0.004 1 816 88 88 GLY HA2 H 4.409 0.006 2 817 88 88 GLY HA3 H 3.935 0.008 2 818 88 88 GLY C C 173.659 . 1 819 88 88 GLY CA C 45.458 0.063 1 820 88 88 GLY N N 112.853 0.018 1 821 89 89 TYR H H 8.461 0.006 1 822 89 89 TYR HA H 4.488 0.005 1 823 89 89 TYR HB2 H 3.156 0.008 2 824 89 89 TYR HB3 H 2.920 0.005 2 825 89 89 TYR HD1 H 7.100 0.005 1 826 89 89 TYR HD2 H 7.100 0.005 1 827 89 89 TYR HE1 H 6.775 0.004 1 828 89 89 TYR HE2 H 6.775 0.004 1 829 89 89 TYR C C 173.961 . 1 830 89 89 TYR CA C 59.075 0.059 1 831 89 89 TYR CB C 38.017 0.067 1 832 89 89 TYR CD1 C 133.549 . 1 833 89 89 TYR CD2 C 133.549 . 1 834 89 89 TYR CE1 C 118.305 . 1 835 89 89 TYR CE2 C 118.305 . 1 836 89 89 TYR N N 122.157 0.029 1 837 90 90 ALA H H 9.743 0.004 1 838 90 90 ALA HA H 4.139 0.004 1 839 90 90 ALA HB H 0.923 0.007 1 840 90 90 ALA CA C 56.058 0.066 1 841 90 90 ALA CB C 16.143 0.036 1 842 90 90 ALA N N 130.406 0.049 1 843 91 91 PRO HA H 4.060 0.006 1 844 91 91 PRO HB2 H 2.160 0.004 2 845 91 91 PRO HB3 H 1.372 0.004 2 846 91 91 PRO HG2 H 1.362 0.008 2 847 91 91 PRO HG3 H 1.190 0.007 2 848 91 91 PRO HD2 H 3.249 0.006 2 849 91 91 PRO HD3 H 1.916 0.008 2 850 91 91 PRO C C 176.484 . 1 851 91 91 PRO CA C 65.932 0.044 1 852 91 91 PRO CB C 30.600 0.065 1 853 91 91 PRO CG C 28.584 0.064 1 854 91 91 PRO CD C 50.512 0.015 1 855 92 92 ASN H H 7.342 0.008 1 856 92 92 ASN HA H 5.057 0.006 1 857 92 92 ASN HB2 H 3.359 0.005 2 858 92 92 ASN HB3 H 2.807 0.008 2 859 92 92 ASN HD21 H 7.361 0.007 1 860 92 92 ASN HD22 H 7.149 0.013 1 861 92 92 ASN C C 173.877 . 1 862 92 92 ASN CA C 51.752 0.063 1 863 92 92 ASN CB C 39.523 0.05 1 864 92 92 ASN CG C 175.530 . 1 865 92 92 ASN N N 111.168 0.042 1 866 92 92 ASN ND2 N 111.222 0.051 1 867 93 93 LEU H H 8.039 0.004 1 868 93 93 LEU HA H 5.040 0.005 1 869 93 93 LEU HB2 H 1.966 0.009 2 870 93 93 LEU HB3 H 1.232 0.004 2 871 93 93 LEU HG H 1.351 0.01 1 872 93 93 LEU HD1 H 0.805 0.009 2 873 93 93 LEU HD2 H 0.780 0.011 2 874 93 93 LEU C C 175.409 . 1 875 93 93 LEU CA C 54.215 0.059 1 876 93 93 LEU CB C 45.662 0.072 1 877 93 93 LEU CG C 27.102 0.038 1 878 93 93 LEU CD1 C 25.639 0.037 2 879 93 93 LEU CD2 C 23.749 0.036 2 880 93 93 LEU N N 123.343 0.064 1 881 94 94 LYS H H 8.923 0.006 1 882 94 94 LYS HA H 4.680 0.007 1 883 94 94 LYS HB2 H 1.792 0.005 2 884 94 94 LYS HB3 H 1.591 0.008 2 885 94 94 LYS HG2 H 1.473 0.007 1 886 94 94 LYS HG3 H 1.473 0.007 1 887 94 94 LYS HD2 H 1.548 0.003 2 888 94 94 LYS HD3 H 1.552 0.013 2 889 94 94 LYS HE2 H 2.921 0.006 2 890 94 94 LYS HE3 H 2.921 0.006 2 891 94 94 LYS C C 174.579 . 1 892 94 94 LYS CA C 54.907 0.042 1 893 94 94 LYS CB C 34.374 0.072 1 894 94 94 LYS CG C 24.892 0.029 1 895 94 94 LYS CD C 29.159 0.01 1 896 94 94 LYS CE C 41.923 0.0 1 897 94 94 LYS N N 128.995 0.045 1 898 95 95 ILE H H 8.565 0.007 1 899 95 95 ILE HA H 4.457 0.007 1 900 95 95 ILE HB H 1.473 0.005 1 901 95 95 ILE HG12 H 1.537 0.014 2 902 95 95 ILE HG13 H 0.700 0.011 2 903 95 95 ILE HG2 H 0.538 0.007 1 904 95 95 ILE HD1 H 0.728 0.005 1 905 95 95 ILE C C 174.090 . 1 906 95 95 ILE CA C 60.651 0.032 1 907 95 95 ILE CB C 39.364 0.045 1 908 95 95 ILE CG1 C 27.274 0.075 1 909 95 95 ILE CG2 C 17.467 0.078 1 910 95 95 ILE CD1 C 14.474 0.076 1 911 95 95 ILE N N 125.647 0.066 1 912 96 96 LYS H H 9.136 0.006 1 913 96 96 LYS HA H 5.188 0.008 1 914 96 96 LYS HB2 H 1.600 0.005 2 915 96 96 LYS HB3 H 1.136 0.006 2 916 96 96 LYS HG2 H 1.135 0.006 2 917 96 96 LYS HG3 H 0.880 0.009 2 918 96 96 LYS HD2 H 1.377 0.006 2 919 96 96 LYS HD3 H 1.269 0.007 2 920 96 96 LYS HE2 H 2.580 0.011 2 921 96 96 LYS HE3 H 2.547 0.013 2 922 96 96 LYS C C 175.526 . 1 923 96 96 LYS CA C 53.908 0.051 1 924 96 96 LYS CB C 37.333 0.058 1 925 96 96 LYS CG C 25.146 0.068 1 926 96 96 LYS CD C 29.811 0.048 1 927 96 96 LYS CE C 41.778 0.076 1 928 96 96 LYS N N 124.880 0.033 1 929 97 97 ILE H H 8.479 0.007 1 930 97 97 ILE HA H 4.745 0.008 1 931 97 97 ILE HB H 1.604 0.005 1 932 97 97 ILE HG12 H 1.147 0.006 2 933 97 97 ILE HG13 H 0.962 0.006 2 934 97 97 ILE HG2 H 0.591 0.009 1 935 97 97 ILE HD1 H 0.565 0.009 1 936 97 97 ILE C C 175.025 . 1 937 97 97 ILE CA C 58.105 0.064 1 938 97 97 ILE CB C 38.662 0.061 1 939 97 97 ILE CG1 C 26.668 0.071 1 940 97 97 ILE CG2 C 17.958 0.044 1 941 97 97 ILE CD1 C 12.324 0.055 1 942 97 97 ILE N N 119.896 0.054 1 943 98 98 ASN H H 9.137 0.005 1 944 98 98 ASN HA H 4.323 0.004 1 945 98 98 ASN HB2 H 3.050 0.006 2 946 98 98 ASN HB3 H 2.842 0.003 2 947 98 98 ASN HD21 H 7.353 0.002 1 948 98 98 ASN HD22 H 7.724 0.004 1 949 98 98 ASN C C 175.566 . 1 950 98 98 ASN CA C 53.759 0.059 1 951 98 98 ASN CB C 35.990 0.04 1 952 98 98 ASN N N 127.112 0.041 1 953 98 98 ASN ND2 N 109.420 0.065 1 954 99 99 GLY H H 8.743 0.005 1 955 99 99 GLY HA2 H 4.075 0.004 2 956 99 99 GLY HA3 H 3.435 0.007 2 957 99 99 GLY C C 173.203 . 1 958 99 99 GLY CA C 45.446 0.049 1 959 99 99 GLY N N 102.638 0.042 1 960 100 100 LYS H H 8.176 0.004 1 961 100 100 LYS HA H 4.378 0.01 1 962 100 100 LYS HB2 H 1.770 0.01 2 963 100 100 LYS HB3 H 1.766 0.01 2 964 100 100 LYS HG2 H 1.379 0.005 2 965 100 100 LYS HG3 H 1.277 0.008 2 966 100 100 LYS HD2 H 1.618 0.011 2 967 100 100 LYS HD3 H 1.587 0.013 2 968 100 100 LYS HE2 H 2.984 0.014 2 969 100 100 LYS HE3 H 2.939 0.002 2 970 100 100 LYS C C 175.387 . 1 971 100 100 LYS CA C 54.780 0.026 1 972 100 100 LYS CB C 32.511 0.016 1 973 100 100 LYS CG C 24.608 0.054 1 974 100 100 LYS CD C 28.770 0.033 1 975 100 100 LYS CE C 42.097 0.025 1 976 100 100 LYS N N 123.873 0.041 1 977 101 101 VAL H H 8.377 0.005 1 978 101 101 VAL HA H 3.880 0.007 1 979 101 101 VAL HB H 1.835 0.006 1 980 101 101 VAL HG1 H 0.886 0.005 2 981 101 101 VAL HG2 H 0.768 0.008 2 982 101 101 VAL C C 175.816 . 1 983 101 101 VAL CA C 62.983 0.078 1 984 101 101 VAL CB C 32.424 0.05 1 985 101 101 VAL CG1 C 22.669 0.031 2 986 101 101 VAL CG2 C 20.988 0.046 2 987 101 101 VAL N N 124.398 0.063 1 988 102 102 LEU H H 8.652 0.002 1 989 102 102 LEU HA H 4.032 0.005 1 990 102 102 LEU HB2 H 0.912 0.004 2 991 102 102 LEU HB3 H 0.910 0.008 2 992 102 102 LEU HG H 0.829 0.009 1 993 102 102 LEU HD1 H -0.011 0.008 2 994 102 102 LEU HD2 H -0.075 0.01 2 995 102 102 LEU C C 175.756 . 1 996 102 102 LEU CA C 54.457 0.035 1 997 102 102 LEU CB C 41.855 0.043 1 998 102 102 LEU CG C 27.286 0.049 1 999 102 102 LEU CD1 C 25.072 . 2 1000 102 102 LEU CD2 C 23.874 . 2 1001 102 102 LEU N N 130.886 0.045 1 1002 103 103 SER H H 8.635 0.005 1 1003 103 103 SER HA H 4.418 0.007 1 1004 103 103 SER HB2 H 3.810 0.006 2 1005 103 103 SER HB3 H 3.741 0.01 2 1006 103 103 SER C C 175.834 . 1 1007 103 103 SER CA C 57.571 0.086 1 1008 103 103 SER CB C 63.158 0.06 1 1009 103 103 SER N N 121.539 0.076 1 1010 104 104 TYR H H 8.405 0.006 1 1011 104 104 TYR HA H 4.305 0.006 1 1012 104 104 TYR HB2 H 3.378 0.005 2 1013 104 104 TYR HB3 H 2.596 0.005 2 1014 104 104 TYR HD1 H 7.230 0.005 1 1015 104 104 TYR HD2 H 7.230 0.005 1 1016 104 104 TYR HE1 H 6.697 0.007 1 1017 104 104 TYR HE2 H 6.697 0.007 1 1018 104 104 TYR C C 176.499 . 1 1019 104 104 TYR CA C 60.009 0.061 1 1020 104 104 TYR CB C 38.165 0.049 1 1021 104 104 TYR CD1 C 133.233 . 1 1022 104 104 TYR CD2 C 133.233 . 1 1023 104 104 TYR CE1 C 117.197 . 1 1024 104 104 TYR CE2 C 117.197 . 1 1025 104 104 TYR N N 127.663 0.066 1 1026 105 105 GLU H H 8.214 0.007 1 1027 105 105 GLU HA H 4.138 0.004 1 1028 105 105 GLU HB2 H 1.972 0.006 2 1029 105 105 GLU HB3 H 1.747 0.009 2 1030 105 105 GLU HG2 H 2.121 0.006 2 1031 105 105 GLU HG3 H 1.985 0.009 2 1032 105 105 GLU C C 177.169 . 1 1033 105 105 GLU CA C 57.406 0.044 1 1034 105 105 GLU CB C 31.744 0.075 1 1035 105 105 GLU CG C 36.493 0.075 1 1036 105 105 GLU N N 125.834 0.029 1 1037 106 106 LEU H H 8.631 0.003 1 1038 106 106 LEU HA H 4.347 0.004 1 1039 106 106 LEU HB2 H 1.574 0.005 2 1040 106 106 LEU HB3 H 0.985 0.003 2 1041 106 106 LEU HG H 1.454 0.006 1 1042 106 106 LEU HD1 H 0.815 0.011 2 1043 106 106 LEU HD2 H 0.797 0.005 2 1044 106 106 LEU C C 175.796 . 1 1045 106 106 LEU CA C 52.776 0.068 1 1046 106 106 LEU CB C 41.624 0.063 1 1047 106 106 LEU CG C 25.743 0.002 1 1048 106 106 LEU CD1 C 25.816 0.0 2 1049 106 106 LEU CD2 C 22.918 0.063 2 1050 106 106 LEU N N 121.703 0.038 1 1051 107 107 ASP H H 8.263 0.004 1 1052 107 107 ASP HA H 4.415 0.007 1 1053 107 107 ASP HB2 H 2.608 0.01 2 1054 107 107 ASP HB3 H 2.573 0.01 2 1055 107 107 ASP CA C 51.867 0.051 1 1056 107 107 ASP CB C 41.702 0.071 1 1057 107 107 ASP N N 124.560 0.058 1 1058 108 108 PRO HA H 3.724 0.006 1 1059 108 108 PRO HB2 H 1.257 0.007 2 1060 108 108 PRO HB3 H 1.135 0.005 2 1061 108 108 PRO HG2 H 1.735 0.005 2 1062 108 108 PRO HG3 H 1.550 0.006 2 1063 108 108 PRO HD2 H 3.822 0.005 2 1064 108 108 PRO HD3 H 3.822 0.005 2 1065 108 108 PRO C C 174.208 . 1 1066 108 108 PRO CA C 63.463 0.069 1 1067 108 108 PRO CB C 32.003 0.067 1 1068 108 108 PRO CG C 27.060 0.03 1 1069 108 108 PRO CD C 51.314 0.057 1 1070 109 109 LYS H H 7.794 0.004 1 1071 109 109 LYS HA H 3.857 0.009 1 1072 109 109 LYS HB2 H 1.689 0.005 2 1073 109 109 LYS HB3 H 1.689 0.005 2 1074 109 109 LYS HG2 H 1.394 0.005 2 1075 109 109 LYS HG3 H 1.244 0.003 2 1076 109 109 LYS HD2 H 1.635 0.005 2 1077 109 109 LYS HD3 H 1.635 0.005 2 1078 109 109 LYS HE2 H 2.932 0.005 2 1079 109 109 LYS HE3 H 2.932 0.006 2 1080 109 109 LYS C C 177.630 . 1 1081 109 109 LYS CA C 57.340 0.018 1 1082 109 109 LYS CB C 31.846 0.041 1 1083 109 109 LYS CG C 25.545 0.042 1 1084 109 109 LYS CD C 28.909 0.021 1 1085 109 109 LYS CE C 41.827 0.015 1 1086 109 109 LYS N N 112.391 0.023 1 1087 110 110 LYS H H 7.321 0.006 1 1088 110 110 LYS HA H 4.237 0.012 1 1089 110 110 LYS HB2 H 1.811 0.008 2 1090 110 110 LYS HB3 H 1.681 0.003 2 1091 110 110 LYS HG2 H 1.375 0.008 2 1092 110 110 LYS HG3 H 1.315 0.0 2 1093 110 110 LYS HD2 H 1.617 0.0 2 1094 110 110 LYS HD3 H 1.619 0.005 2 1095 110 110 LYS HE2 H 2.913 0.0 2 1096 110 110 LYS HE3 H 2.916 0.006 2 1097 110 110 LYS C C 176.597 . 1 1098 110 110 LYS CA C 56.806 0.033 1 1099 110 110 LYS CB C 34.286 0.045 1 1100 110 110 LYS CG C 24.670 0.037 1 1101 110 110 LYS CD C 28.994 0.034 1 1102 110 110 LYS CE C 42.113 0.0 1 1103 110 110 LYS N N 117.322 0.014 1 1104 111 111 VAL H H 8.282 0.004 1 1105 111 111 VAL HA H 4.003 0.005 1 1106 111 111 VAL HB H 1.731 0.01 1 1107 111 111 VAL HG1 H 0.804 0.009 2 1108 111 111 VAL HG2 H 0.777 0.017 2 1109 111 111 VAL C C 173.870 . 1 1110 111 111 VAL CA C 60.966 0.026 1 1111 111 111 VAL CB C 30.669 0.049 1 1112 111 111 VAL CG1 C 21.784 0.035 1 1113 111 111 VAL CG2 C 19.995 0.077 1 1114 111 111 VAL N N 122.626 0.068 1 1115 112 112 MET H H 7.880 0.005 1 1116 112 112 MET HA H 4.253 0.006 1 1117 112 112 MET HB2 H 1.973 0.007 2 1118 112 112 MET HB3 H 1.918 0.01 2 1119 112 112 MET HG2 H 2.417 0.005 2 1120 112 112 MET HG3 H 2.416 0.005 2 1121 112 112 MET HE H 2.077 0.008 1 1122 112 112 MET C C 175.486 . 1 1123 112 112 MET CA C 58.923 0.052 1 1124 112 112 MET CB C 32.936 0.065 1 1125 112 112 MET CG C 32.569 0.069 1 1126 112 112 MET CE C 17.354 0.02 1 1127 112 112 MET N N 123.070 0.038 1 1128 113 113 ALA H H 7.605 0.005 1 1129 113 113 ALA HA H 5.190 0.004 1 1130 113 113 ALA HB H 1.330 0.007 1 1131 113 113 ALA C C 176.377 . 1 1132 113 113 ALA CA C 50.185 0.059 1 1133 113 113 ALA CB C 18.784 0.039 1 1134 113 113 ALA N N 121.224 0.028 1 1135 114 114 GLN H H 7.878 0.004 1 1136 114 114 GLN HA H 4.902 0.006 1 1137 114 114 GLN HB2 H 2.298 0.008 2 1138 114 114 GLN HB3 H 1.498 0.005 2 1139 114 114 GLN HG2 H 2.121 0.006 2 1140 114 114 GLN HG3 H 2.010 0.006 2 1141 114 114 GLN HE21 H 7.868 0.005 1 1142 114 114 GLN HE22 H 6.247 0.005 1 1143 114 114 GLN C C 174.922 . 1 1144 114 114 GLN CA C 55.292 0.029 1 1145 114 114 GLN CB C 34.333 0.069 1 1146 114 114 GLN CG C 34.556 0.069 1 1147 114 114 GLN CD C 178.488 . 1 1148 114 114 GLN N N 118.591 0.018 1 1149 114 114 GLN NE2 N 109.640 0.092 1 1150 115 115 THR H H 8.548 0.008 1 1151 115 115 THR HA H 5.405 0.007 1 1152 115 115 THR HB H 3.905 0.005 1 1153 115 115 THR HG2 H 1.068 0.007 1 1154 115 115 THR C C 172.062 . 1 1155 115 115 THR CA C 61.656 0.056 1 1156 115 115 THR CB C 70.135 0.046 1 1157 115 115 THR CG2 C 21.769 0.044 1 1158 115 115 THR N N 116.683 0.08 1 1159 116 116 ILE H H 9.828 0.003 1 1160 116 116 ILE HA H 5.034 0.006 1 1161 116 116 ILE HB H 2.010 0.005 1 1162 116 116 ILE HG12 H 1.553 0.005 2 1163 116 116 ILE HG13 H 1.485 0.009 2 1164 116 116 ILE HG2 H 0.837 0.006 1 1165 116 116 ILE HD1 H 1.066 0.005 1 1166 116 116 ILE C C 174.247 . 1 1167 116 116 ILE CA C 58.660 0.052 1 1168 116 116 ILE CB C 39.241 0.019 1 1169 116 116 ILE CG1 C 28.201 0.071 1 1170 116 116 ILE CG2 C 18.495 0.039 1 1171 116 116 ILE CD1 C 12.572 0.044 1 1172 116 116 ILE N N 129.334 0.034 1 1173 117 117 LYS H H 9.404 0.005 1 1174 117 117 LYS HA H 5.058 0.006 1 1175 117 117 LYS HB2 H 1.932 0.005 2 1176 117 117 LYS HB3 H 1.573 0.007 2 1177 117 117 LYS HG2 H 1.164 0.007 1 1178 117 117 LYS HG3 H 1.164 0.007 1 1179 117 117 LYS HD2 H 1.620 0.014 2 1180 117 117 LYS HD3 H 1.609 0.018 2 1181 117 117 LYS HE2 H 2.726 0.006 2 1182 117 117 LYS HE3 H 2.723 0.008 2 1183 117 117 LYS C C 174.206 . 1 1184 117 117 LYS CA C 54.635 0.06 1 1185 117 117 LYS CB C 35.215 0.057 1 1186 117 117 LYS CG C 24.991 0.027 1 1187 117 117 LYS CD C 29.362 0.039 1 1188 117 117 LYS CE C 41.585 0.054 1 1189 117 117 LYS N N 130.311 0.038 1 1190 118 118 ILE H H 9.060 0.005 1 1191 118 118 ILE HA H 4.700 0.006 1 1192 118 118 ILE HB H 1.670 0.007 1 1193 118 118 ILE HG12 H 1.296 0.005 2 1194 118 118 ILE HG13 H 0.801 0.008 2 1195 118 118 ILE HG2 H 0.571 0.008 1 1196 118 118 ILE HD1 H 0.473 0.005 1 1197 118 118 ILE C C 174.405 . 1 1198 118 118 ILE CA C 59.591 0.062 1 1199 118 118 ILE CB C 39.126 0.063 1 1200 118 118 ILE CG1 C 27.333 0.095 1 1201 118 118 ILE CG2 C 17.286 0.045 1 1202 118 118 ILE CD1 C 13.490 0.048 1 1203 118 118 ILE N N 127.555 0.04 1 1204 119 119 VAL H H 9.210 0.005 1 1205 119 119 VAL HA H 4.310 0.008 1 1206 119 119 VAL HB H 2.023 0.006 1 1207 119 119 VAL HG1 H 0.942 0.007 2 1208 119 119 VAL HG2 H 0.923 0.009 2 1209 119 119 VAL C C 174.584 . 1 1210 119 119 VAL CA C 61.760 0.067 1 1211 119 119 VAL CB C 33.940 0.049 1 1212 119 119 VAL CG1 C 20.931 0.056 2 1213 119 119 VAL CG2 C 21.359 0.073 2 1214 119 119 VAL N N 126.593 0.035 1 1215 120 120 ASN H H 8.130 0.005 1 1216 120 120 ASN HA H 4.757 0.009 1 1217 120 120 ASN HB2 H 3.173 0.006 2 1218 120 120 ASN HB3 H 2.485 0.005 2 1219 120 120 ASN HD21 H 7.424 0.005 1 1220 120 120 ASN HD22 H 5.864 0.004 1 1221 120 120 ASN C C 175.246 . 1 1222 120 120 ASN CA C 52.101 0.04 1 1223 120 120 ASN CB C 38.517 0.078 1 1224 120 120 ASN N N 126.546 0.028 1 1225 120 120 ASN ND2 N 108.056 0.062 1 1226 121 121 LYS H H 8.654 0.006 1 1227 121 121 LYS HA H 4.410 0.008 1 1228 121 121 LYS HB2 H 1.896 0.006 2 1229 121 121 LYS HB3 H 1.573 0.005 2 1230 121 121 LYS HG2 H 1.379 0.008 2 1231 121 121 LYS HG3 H 1.303 0.012 2 1232 121 121 LYS HD2 H 1.576 0.006 2 1233 121 121 LYS HD3 H 1.574 0.008 2 1234 121 121 LYS HE2 H 2.852 0.007 2 1235 121 121 LYS HE3 H 2.852 0.007 2 1236 121 121 LYS CA C 55.262 0.032 1 1237 121 121 LYS CB C 31.849 0.062 1 1238 121 121 LYS CG C 24.567 0.079 1 1239 121 121 LYS CD C 28.728 0.035 1 1240 121 121 LYS CE C 41.794 0.03 1 1241 121 121 LYS N N 126.858 0.06 1 stop_ save_