data_18196 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment for an intracellular proteinase inhibitor of Bacillus Subtilis ; _BMRB_accession_number 18196 _BMRB_flat_file_name bmr18196.str _Entry_type original _Submission_date 2012-01-14 _Accession_date 2012-01-14 _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 Li Qingxin . . 2 Chen 'Angela Shuyi' . . 3 Gayen Shovanlal . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 495 "13C chemical shifts" 451 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-05-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N chemical shift assignments for an intracellular proteinase inhibitor of Bacillus subtilis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22585087 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Qingxin . . 2 Chen 'Angela Shuyi' . . 3 Gayen Shovanlal . . 4 Kang Congbao . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 129 _Page_last 132 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'proteinase inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'proteinase inhibitor' $proteinase_inhibitor 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_proteinase_inhibitor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common proteinase_inhibitor _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MGHHHHHHMENQEVVLSIDA IQEPEQIKFNMSLKNQSERA IEFQFSTGQKFELVVYDSEH KERYRYSKEKMFTQAFQNLT LESGETYDFSDVWKEVPEPG TYEVKVTFKGRAENLKQVQA VQQFEVK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 GLY 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 MET 10 2 GLU 11 3 ASN 12 4 GLN 13 5 GLU 14 6 VAL 15 7 VAL 16 8 LEU 17 9 SER 18 10 ILE 19 11 ASP 20 12 ALA 21 13 ILE 22 14 GLN 23 15 GLU 24 16 PRO 25 17 GLU 26 18 GLN 27 19 ILE 28 20 LYS 29 21 PHE 30 22 ASN 31 23 MET 32 24 SER 33 25 LEU 34 26 LYS 35 27 ASN 36 28 GLN 37 29 SER 38 30 GLU 39 31 ARG 40 32 ALA 41 33 ILE 42 34 GLU 43 35 PHE 44 36 GLN 45 37 PHE 46 38 SER 47 39 THR 48 40 GLY 49 41 GLN 50 42 LYS 51 43 PHE 52 44 GLU 53 45 LEU 54 46 VAL 55 47 VAL 56 48 TYR 57 49 ASP 58 50 SER 59 51 GLU 60 52 HIS 61 53 LYS 62 54 GLU 63 55 ARG 64 56 TYR 65 57 ARG 66 58 TYR 67 59 SER 68 60 LYS 69 61 GLU 70 62 LYS 71 63 MET 72 64 PHE 73 65 THR 74 66 GLN 75 67 ALA 76 68 PHE 77 69 GLN 78 70 ASN 79 71 LEU 80 72 THR 81 73 LEU 82 74 GLU 83 75 SER 84 76 GLY 85 77 GLU 86 78 THR 87 79 TYR 88 80 ASP 89 81 PHE 90 82 SER 91 83 ASP 92 84 VAL 93 85 TRP 94 86 LYS 95 87 GLU 96 88 VAL 97 89 PRO 98 90 GLU 99 91 PRO 100 92 GLY 101 93 THR 102 94 TYR 103 95 GLU 104 96 VAL 105 97 LYS 106 98 VAL 107 99 THR 108 100 PHE 109 101 LYS 110 102 GLY 111 103 ARG 112 104 ALA 113 105 GLU 114 106 ASN 115 107 LEU 116 108 LYS 117 109 GLN 118 110 VAL 119 111 GLN 120 112 ALA 121 113 VAL 122 114 GLN 123 115 GLN 124 116 PHE 125 117 GLU 126 118 VAL 127 119 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 3ISY "Crystal Structure Of An Intracellular Proteinase Inhibitor (ipi, Bsu11130) From Bacillus Subtilis At 2.61 A Resolution" 92.91 120 98.31 98.31 1.69e-76 DBJ BAA03820 "intracellular proteinase inhibitor BsuPI [Bacillus subtilis]" 93.70 119 100.00 100.00 1.27e-79 DBJ BAI84659 "hypothetical protein BSNT_07545 [Bacillus subtilis subsp. natto BEST195]" 93.70 154 99.16 100.00 5.48e-79 DBJ BAM50030 "intracellular proteinase inhibitor BsuPI [Bacillus subtilis BEST7613]" 93.70 151 100.00 100.00 2.44e-79 DBJ BAM57298 "intracellular proteinase inhibitor BsuPI [Bacillus subtilis BEST7003]" 93.70 151 100.00 100.00 2.44e-79 DBJ GAK79757 "intracellular proteinase inhibitor BsuPI [Bacillus subtilis Miyagi-4]" 93.70 151 99.16 100.00 6.38e-79 EMBL CAA70631 "Ipi [Bacillus subtilis]" 93.70 119 100.00 100.00 1.27e-79 EMBL CAB01835 "BsuPI [Bacillus subtilis]" 93.70 119 100.00 100.00 1.27e-79 EMBL CAB12953 "intracellular proteinase inhibitor BsuPI [Bacillus subtilis subsp. subtilis str. 168]" 93.70 119 100.00 100.00 1.27e-79 EMBL CCU57578 "intracellular proteinase inhibitor BsuPI [Bacillus subtilis E1]" 93.70 151 99.16 100.00 6.38e-79 EMBL CEI56247 "intracellular proteinase inhibitor [Bacillus subtilis]" 93.70 151 100.00 100.00 2.44e-79 GB ADV96100 "intracellular proteinase inhibitor BsuPI [Bacillus subtilis BSn5]" 93.70 151 100.00 100.00 2.44e-79 GB AFQ57029 "Intracellular proteinase inhibitor BsuPI [Bacillus subtilis QB928]" 93.70 154 100.00 100.00 1.82e-79 GB AGA21547 "Intracellular proteinase inhibitor [Bacillus subtilis subsp. subtilis str. BSP1]" 93.70 119 99.16 100.00 3.54e-79 GB AGE62965 "intracellular proteinase inhibitor [Bacillus subtilis XF-1]" 93.70 154 98.32 100.00 2.09e-78 GB AGG60464 "intracellular proteinase inhibitor Ipi [Bacillus subtilis subsp. subtilis 6051-HGW]" 93.70 119 100.00 100.00 1.27e-79 REF NP_388994 "intracellular proteinase inhibitor [Bacillus subtilis subsp. subtilis str. 168]" 93.70 119 100.00 100.00 1.27e-79 REF WP_003244660 "MULTISPECIES: proteinase inhibitor [Bacillus]" 93.70 151 100.00 100.00 2.44e-79 REF WP_010886475 "intracellular proteinase inhibitor [Bacillus subtilis]" 93.70 119 100.00 100.00 1.27e-79 REF WP_014479419 "MULTISPECIES: hypothetical protein [Bacillus]" 93.70 151 99.16 100.00 6.38e-79 REF WP_015483077 "intracellular proteinase inhibitor [Bacillus subtilis]" 93.70 151 98.32 100.00 1.82e-78 SP P39804 "RecName: Full=Intracellular proteinase inhibitor; AltName: Full=BsuPI" 93.70 119 100.00 100.00 1.27e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $proteinase_inhibitor 'Bacillus 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 _Vector_name $proteinase_inhibitor 'recombinant technology' . Escherichia coli BL21DE3 pET29B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'double labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $proteinase_inhibitor . mM 0.8 1 '[U-100% 13C; U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' NaCl 150 mM . . 'natural abundance' NaPO4 20 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $proteinase_inhibitor 1 mM 'natural abundance' D2O 100 % 'natural abundance' NaCl 150 mM 'natural abundance' NaPO4 20 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D H(CCO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'proteinase inhibitor' _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 9 MET HA H 4.440 0.05 1 2 1 9 MET HB2 H 1.987 0.05 2 3 1 9 MET C C 176.025 0.3 1 4 1 9 MET CA C 55.410 0.3 1 5 1 9 MET CB C 32.848 0.3 1 6 1 9 MET N N 122.141 0.2 1 7 2 10 GLU H H 9.456 0.05 1 8 2 10 GLU HA H 4.260 0.05 1 9 2 10 GLU HB2 H 1.983 0.05 2 10 2 10 GLU HG2 H 2.448 0.05 2 11 2 10 GLU C C 176.163 0.3 1 12 2 10 GLU CA C 56.812 0.3 1 13 2 10 GLU CB C 30.227 0.3 1 14 2 10 GLU CG C 36.441 0.3 1 15 2 10 GLU N N 117.449 0.2 1 16 3 11 ASN H H 8.570 0.05 1 17 3 11 ASN HA H 4.681 0.05 1 18 3 11 ASN HB2 H 2.823 0.05 2 19 3 11 ASN HD21 H 7.665 0.05 2 20 3 11 ASN HD22 H 6.934 0.05 2 21 3 11 ASN C C 174.992 0.3 1 22 3 11 ASN CA C 53.519 0.3 1 23 3 11 ASN CB C 38.804 0.3 1 24 3 11 ASN CG C 177.014 0.3 1 25 3 11 ASN N N 119.169 0.2 1 26 3 11 ASN ND2 N 113.158 0.2 1 27 4 12 GLN H H 8.321 0.05 1 28 4 12 GLN HA H 4.400 0.05 1 29 4 12 GLN HB2 H 1.903 0.05 2 30 4 12 GLN HG2 H 2.319 0.05 2 31 4 12 GLN HE21 H 7.595 0.05 2 32 4 12 GLN HE22 H 6.926 0.05 2 33 4 12 GLN C C 175.783 0.3 1 34 4 12 GLN CA C 55.589 0.3 1 35 4 12 GLN CB C 29.740 0.3 1 36 4 12 GLN CG C 34.436 0.3 1 37 4 12 GLN CD C 180.308 0.3 1 38 4 12 GLN N N 120.205 0.2 1 39 4 12 GLN NE2 N 112.762 0.2 1 40 5 13 GLU H H 8.825 0.05 1 41 5 13 GLU HA H 4.034 0.05 1 42 5 13 GLU HB2 H 1.993 0.05 2 43 5 13 GLU HG2 H 2.321 0.05 2 44 5 13 GLU HG3 H 2.206 0.05 2 45 5 13 GLU C C 175.115 0.3 1 46 5 13 GLU CA C 59.459 0.3 1 47 5 13 GLU CB C 30.962 0.3 1 48 5 13 GLU CG C 37.766 0.3 1 49 5 13 GLU N N 121.622 0.2 1 50 6 14 VAL H H 7.533 0.05 1 51 6 14 VAL HA H 5.209 0.05 1 52 6 14 VAL HB H 1.915 0.05 1 53 6 14 VAL HG2 H 0.841 0.05 2 54 6 14 VAL C C 174.760 0.3 1 55 6 14 VAL CA C 59.597 0.3 1 56 6 14 VAL CB C 34.374 0.3 1 57 6 14 VAL CG2 C 21.988 0.3 2 58 6 14 VAL N N 113.648 0.2 1 59 7 15 VAL H H 8.369 0.05 1 60 7 15 VAL HA H 4.410 0.05 1 61 7 15 VAL HB H 1.869 0.05 1 62 7 15 VAL HG2 H 0.792 0.05 2 63 7 15 VAL C C 173.545 0.3 1 64 7 15 VAL CA C 60.307 0.3 1 65 7 15 VAL CB C 35.773 0.3 1 66 7 15 VAL N N 121.232 0.2 1 67 8 16 LEU H H 8.688 0.05 1 68 8 16 LEU HA H 5.266 0.05 1 69 8 16 LEU HB2 H 1.640 0.05 2 70 8 16 LEU HB3 H 0.999 0.05 2 71 8 16 LEU HG H 1.034 0.05 1 72 8 16 LEU HD1 H 0.664 0.05 2 73 8 16 LEU C C 173.840 0.3 1 74 8 16 LEU CA C 53.092 0.3 1 75 8 16 LEU CB C 44.846 0.3 1 76 8 16 LEU CG C 27.117 0.3 1 77 8 16 LEU CD2 C 24.650 0.3 1 78 8 16 LEU N N 129.429 0.2 1 79 9 17 SER H H 8.763 0.05 1 80 9 17 SER HA H 4.685 0.05 1 81 9 17 SER HB2 H 3.699 0.05 2 82 9 17 SER C C 172.752 0.3 1 83 9 17 SER CA C 55.982 0.3 1 84 9 17 SER CB C 65.589 0.3 1 85 9 17 SER N N 120.993 0.2 1 86 10 18 ILE H H 8.601 0.05 1 87 10 18 ILE HA H 4.219 0.05 1 88 10 18 ILE HB H 1.423 0.05 1 89 10 18 ILE HG12 H 1.322 0.05 9 90 10 18 ILE C C 173.632 0.3 1 91 10 18 ILE CA C 60.867 0.3 1 92 10 18 ILE CB C 42.322 0.3 1 93 10 18 ILE CG1 C 26.977 0.3 1 94 10 18 ILE CG2 C 17.192 0.3 1 95 10 18 ILE N N 121.185 0.2 1 96 11 19 ASP H H 8.821 0.05 1 97 11 19 ASP HA H 4.954 0.05 1 98 11 19 ASP HB2 H 2.485 0.05 2 99 11 19 ASP C C 173.782 0.3 1 100 11 19 ASP CA C 52.842 0.3 1 101 11 19 ASP CB C 43.451 0.3 1 102 11 19 ASP N N 126.969 0.2 1 103 12 20 ALA H H 8.512 0.05 1 104 12 20 ALA HA H 4.794 0.05 1 105 12 20 ALA HB H 0.528 0.05 1 106 12 20 ALA C C 175.790 0.3 1 107 12 20 ALA CA C 50.200 0.3 1 108 12 20 ALA CB C 20.248 0.3 1 109 12 20 ALA N N 127.277 0.2 1 110 13 21 ILE H H 9.150 0.05 1 111 13 21 ILE HA H 4.115 0.05 1 112 13 21 ILE HB H 1.617 0.05 1 113 13 21 ILE HD1 H 0.679 0.05 1 114 13 21 ILE C C 174.951 0.3 1 115 13 21 ILE CA C 59.965 0.3 1 116 13 21 ILE CB C 41.013 0.3 1 117 13 21 ILE CG1 C 27.332 0.3 1 118 13 21 ILE CG2 C 18.206 0.3 1 119 13 21 ILE CD1 C 14.037 0.3 1 120 13 21 ILE N N 124.726 0.2 1 121 14 22 GLN H H 8.878 0.05 1 122 14 22 GLN HA H 4.283 0.05 1 123 14 22 GLN HB2 H 2.051 0.05 2 124 14 22 GLN HB3 H 1.950 0.05 2 125 14 22 GLN HG2 H 2.178 0.05 2 126 14 22 GLN HE21 H 7.894 0.05 2 127 14 22 GLN HE22 H 6.417 0.05 2 128 14 22 GLN C C 174.396 0.3 1 129 14 22 GLN CA C 56.356 0.3 1 130 14 22 GLN CB C 27.581 0.3 1 131 14 22 GLN CG C 32.771 0.3 1 132 14 22 GLN CD C 178.897 0.3 1 133 14 22 GLN N N 128.126 0.2 1 134 14 22 GLN NE2 N 111.389 0.2 1 135 15 23 GLU H H 8.641 0.05 1 136 15 23 GLU HA H 4.679 0.05 1 137 15 23 GLU HB2 H 2.150 0.05 2 138 15 23 GLU HB3 H 1.869 0.05 2 139 15 23 GLU C C 174.341 0.3 1 140 15 23 GLU CA C 54.816 0.3 1 141 15 23 GLU CB C 29.211 0.3 1 142 15 23 GLU N N 130.660 0.2 1 143 16 24 PRO HA H 4.113 0.05 1 144 16 24 PRO HB2 H 2.292 0.05 2 145 16 24 PRO HB3 H 1.782 0.05 2 146 16 24 PRO HG2 H 1.802 0.05 2 147 16 24 PRO HD2 H 3.678 0.05 2 148 16 24 PRO C C 177.516 0.3 1 149 16 24 PRO CA C 66.540 0.3 1 150 16 24 PRO CB C 31.851 0.3 1 151 16 24 PRO CG C 28.377 0.3 1 152 16 24 PRO CD C 50.607 0.3 1 153 17 25 GLU H H 8.200 0.05 1 154 17 25 GLU HA H 4.331 0.05 1 155 17 25 GLU HB2 H 2.132 0.05 2 156 17 25 GLU HB3 H 1.710 0.05 2 157 17 25 GLU HG2 H 1.991 0.05 2 158 17 25 GLU C C 174.886 0.3 1 159 17 25 GLU CA C 54.985 0.3 1 160 17 25 GLU CB C 30.838 0.3 1 161 17 25 GLU CG C 36.622 0.3 1 162 17 25 GLU N N 110.083 0.2 1 163 18 26 GLN H H 6.989 0.05 1 164 18 26 GLN HA H 4.464 0.05 1 165 18 26 GLN HB2 H 1.383 0.05 2 166 18 26 GLN HG2 H 1.611 0.05 2 167 18 26 GLN C C 172.178 0.3 1 168 18 26 GLN CA C 54.048 0.3 1 169 18 26 GLN CB C 29.785 0.3 1 170 18 26 GLN CG C 30.822 0.3 1 171 18 26 GLN N N 112.742 0.2 1 172 19 27 ILE H H 8.528 0.05 1 173 19 27 ILE HA H 4.457 0.05 1 174 19 27 ILE HB H 1.841 0.05 1 175 19 27 ILE HG12 H 1.148 0.05 9 176 19 27 ILE HG2 H 0.633 0.05 1 177 19 27 ILE HD1 H -0.141 0.05 1 178 19 27 ILE C C 173.551 0.3 1 179 19 27 ILE CA C 58.407 0.3 1 180 19 27 ILE CB C 37.686 0.3 1 181 19 27 ILE CG1 C 27.448 0.3 1 182 19 27 ILE CG2 C 17.656 0.3 1 183 19 27 ILE CD1 C 12.444 0.3 1 184 19 27 ILE N N 118.520 0.2 1 185 20 28 LYS H H 8.745 0.05 1 186 20 28 LYS HA H 4.440 0.05 1 187 20 28 LYS HB2 H 1.590 0.05 2 188 20 28 LYS HB3 H 1.318 0.05 2 189 20 28 LYS HG2 H 1.047 0.05 2 190 20 28 LYS HE2 H 2.740 0.05 2 191 20 28 LYS C C 173.182 0.3 1 192 20 28 LYS CA C 54.392 0.3 1 193 20 28 LYS CB C 34.778 0.3 1 194 20 28 LYS CG C 24.749 0.3 1 195 20 28 LYS CD C 29.635 0.3 1 196 20 28 LYS CE C 41.984 0.3 1 197 20 28 LYS N N 127.472 0.2 1 198 21 29 PHE H H 8.774 0.05 1 199 21 29 PHE HA H 5.100 0.05 1 200 21 29 PHE C C 173.200 0.3 1 201 21 29 PHE CA C 55.793 0.3 1 202 21 29 PHE CB C 40.908 0.3 1 203 21 29 PHE N N 122.691 0.2 1 204 22 30 ASN HD21 H 6.528 0.05 2 205 22 30 ASN HD22 H 7.465 0.05 2 206 22 30 ASN CG C 175.785 0.3 1 207 22 30 ASN ND2 N 111.481 0.2 1 208 23 31 MET HA H 4.965 0.05 1 209 23 31 MET HB2 H 2.404 0.05 2 210 23 31 MET HG2 H 1.989 0.05 2 211 23 31 MET C C 175.555 0.3 1 212 23 31 MET CA C 54.811 0.3 1 213 23 31 MET CB C 30.710 0.3 1 214 23 31 MET CG C 34.698 0.3 1 215 24 32 SER H H 7.757 0.05 1 216 24 32 SER HA H 4.896 0.05 1 217 24 32 SER HB2 H 3.379 0.05 2 218 24 32 SER C C 172.598 0.3 1 219 24 32 SER CA C 57.136 0.3 1 220 24 32 SER CB C 65.087 0.3 1 221 24 32 SER N N 114.030 0.2 1 222 25 33 LEU H H 9.225 0.05 1 223 25 33 LEU HA H 5.017 0.05 1 224 25 33 LEU HB2 H 0.976 0.05 2 225 25 33 LEU HG H 0.478 0.05 1 226 25 33 LEU HD1 H 0.185 0.05 2 227 25 33 LEU C C 174.000 0.3 1 228 25 33 LEU CA C 53.318 0.3 1 229 25 33 LEU CB C 44.934 0.3 1 230 25 33 LEU CD1 C 26.146 0.3 2 231 25 33 LEU N N 131.870 0.2 1 232 26 34 LYS H H 9.111 0.05 1 233 26 34 LYS HA H 4.936 0.05 1 234 26 34 LYS HB2 H 1.542 0.05 2 235 26 34 LYS HG2 H 0.916 0.05 2 236 26 34 LYS HD2 H 1.119 0.05 2 237 26 34 LYS HE2 H 2.801 0.05 2 238 26 34 LYS C C 175.357 0.3 1 239 26 34 LYS CA C 54.843 0.3 1 240 26 34 LYS CB C 35.836 0.3 1 241 26 34 LYS CG C 25.415 0.3 1 242 26 34 LYS CD C 29.844 0.3 1 243 26 34 LYS CE C 42.739 0.3 1 244 26 34 LYS N N 126.400 0.2 1 245 27 35 ASN H H 8.299 0.05 1 246 27 35 ASN HA H 4.995 0.05 1 247 27 35 ASN HB2 H 3.551 0.05 2 248 27 35 ASN HB3 H 2.400 0.05 2 249 27 35 ASN C C 175.002 0.3 1 250 27 35 ASN CA C 51.834 0.3 1 251 27 35 ASN CB C 37.696 0.3 1 252 27 35 ASN N N 121.950 0.2 1 253 28 36 GLN H H 8.721 0.05 1 254 28 36 GLN HA H 4.759 0.05 1 255 28 36 GLN HB2 H 2.842 0.05 2 256 28 36 GLN HE21 H 7.487 0.05 2 257 28 36 GLN HE22 H 6.889 0.05 2 258 28 36 GLN C C 175.340 0.3 1 259 28 36 GLN CA C 54.451 0.3 1 260 28 36 GLN CB C 28.469 0.3 1 261 28 36 GLN CG C 34.338 0.3 1 262 28 36 GLN CD C 179.839 0.3 1 263 28 36 GLN N N 124.599 0.2 1 264 28 36 GLN NE2 N 110.932 0.2 1 265 29 37 SER H H 8.554 0.05 1 266 29 37 SER HA H 4.766 0.05 1 267 29 37 SER HB2 H 4.264 0.05 2 268 29 37 SER HB3 H 3.974 0.05 2 269 29 37 SER C C 174.021 0.3 1 270 29 37 SER CA C 58.090 0.3 1 271 29 37 SER CB C 65.669 0.3 1 272 29 37 SER N N 119.596 0.2 1 273 30 38 GLU H H 8.884 0.05 1 274 30 38 GLU HA H 4.286 0.05 1 275 30 38 GLU HB2 H 2.241 0.05 2 276 30 38 GLU HB3 H 1.915 0.05 2 277 30 38 GLU HG2 H 2.251 0.05 2 278 30 38 GLU C C 175.212 0.3 1 279 30 38 GLU CA C 56.563 0.3 1 280 30 38 GLU CB C 30.027 0.3 1 281 30 38 GLU CG C 36.666 0.3 1 282 30 38 GLU N N 118.055 0.2 1 283 31 39 ARG H H 8.350 0.05 1 284 31 39 ARG HA H 4.784 0.05 1 285 31 39 ARG HB2 H 1.699 0.05 2 286 31 39 ARG HG2 H 1.357 0.05 2 287 31 39 ARG HD2 H 3.049 0.05 2 288 31 39 ARG C C 173.720 0.3 1 289 31 39 ARG CA C 53.716 0.3 1 290 31 39 ARG CB C 33.685 0.3 1 291 31 39 ARG CG C 26.310 0.3 1 292 31 39 ARG CD C 43.581 0.3 1 293 31 39 ARG N N 119.331 0.2 1 294 32 40 ALA H H 8.303 0.05 1 295 32 40 ALA HA H 4.377 0.05 1 296 32 40 ALA HB H 1.164 0.05 1 297 32 40 ALA C C 177.345 0.3 1 298 32 40 ALA CA C 51.816 0.3 1 299 32 40 ALA CB C 18.923 0.3 1 300 32 40 ALA N N 122.485 0.2 1 301 33 41 ILE H H 8.238 0.05 1 302 33 41 ILE HA H 4.004 0.05 1 303 33 41 ILE HB H 1.181 0.05 1 304 33 41 ILE HG12 H 0.525 0.05 9 305 33 41 ILE C C 173.188 0.3 1 306 33 41 ILE CA C 60.451 0.3 1 307 33 41 ILE CB C 41.413 0.3 1 308 33 41 ILE CG2 C 17.786 0.3 1 309 33 41 ILE CD1 C 14.253 0.3 1 310 33 41 ILE N N 122.029 0.2 1 311 34 42 GLU H H 8.163 0.05 1 312 34 42 GLU HA H 4.843 0.05 1 313 34 42 GLU HB2 H 1.834 0.05 2 314 34 42 GLU HG2 H 1.998 0.05 2 315 34 42 GLU CA C 54.397 0.3 1 316 34 42 GLU CB C 31.197 0.3 1 317 34 42 GLU CG C 36.666 0.3 1 318 34 42 GLU N N 127.255 0.2 1 319 35 43 PHE H H 9.442 0.05 1 320 35 43 PHE HA H 4.682 0.05 1 321 35 43 PHE HB2 H 2.887 0.05 2 322 35 43 PHE HB3 H 2.884 0.05 2 323 35 43 PHE HD1 H 6.865 0.05 1 324 35 43 PHE HE1 H 7.092 0.05 1 325 35 43 PHE C C 175.135 0.3 1 326 35 43 PHE CA C 56.993 0.3 1 327 35 43 PHE CB C 41.865 0.3 1 328 35 43 PHE N N 123.569 0.2 1 329 36 44 GLN H H 8.972 0.05 1 330 36 44 GLN HA H 4.889 0.05 1 331 36 44 GLN HB2 H 2.036 0.05 2 332 36 44 GLN HB3 H 1.906 0.05 2 333 36 44 GLN HG2 H 2.286 0.05 2 334 36 44 GLN HE21 H 7.509 0.05 2 335 36 44 GLN HE22 H 6.726 0.05 2 336 36 44 GLN C C 175.031 0.3 1 337 36 44 GLN CA C 54.553 0.3 1 338 36 44 GLN CB C 31.738 0.3 1 339 36 44 GLN CG C 34.431 0.3 1 340 36 44 GLN CD C 180.134 0.3 1 341 36 44 GLN N N 119.724 0.2 1 342 36 44 GLN NE2 N 111.769 0.2 1 343 37 45 PHE H H 8.989 0.05 1 344 37 45 PHE HA H 4.914 0.05 1 345 37 45 PHE HB2 H 3.343 0.05 2 346 37 45 PHE HB3 H 2.656 0.05 2 347 37 45 PHE C C 175.648 0.3 1 348 37 45 PHE CA C 55.816 0.3 1 349 37 45 PHE CB C 41.594 0.3 1 350 37 45 PHE N N 122.007 0.2 1 351 38 46 SER H H 8.830 0.05 1 352 38 46 SER HA H 4.190 0.05 1 353 38 46 SER HB2 H 3.810 0.05 2 354 38 46 SER C C 173.267 0.3 1 355 38 46 SER CA C 59.658 0.3 1 356 38 46 SER CB C 63.953 0.3 1 357 38 46 SER N N 116.579 0.2 1 358 39 47 THR H H 7.602 0.05 1 359 39 47 THR HA H 4.688 0.05 1 360 39 47 THR HB H 4.424 0.05 1 361 39 47 THR HG2 H 1.048 0.05 1 362 39 47 THR C C 173.475 0.3 1 363 39 47 THR CA C 59.038 0.3 1 364 39 47 THR CB C 73.567 0.3 1 365 39 47 THR CG2 C 22.091 0.3 1 366 39 47 THR N N 108.694 0.2 1 367 40 48 GLY H H 8.627 0.05 1 368 40 48 GLY C C 173.424 0.3 1 369 40 48 GLY CA C 45.377 0.3 1 370 40 48 GLY N N 105.742 0.2 1 371 41 49 GLN H H 7.639 0.05 1 372 41 49 GLN HA H 3.364 0.05 1 373 41 49 GLN C C 175.278 0.3 1 374 41 49 GLN CA C 55.516 0.3 1 375 41 49 GLN CB C 27.016 0.3 1 376 41 49 GLN CG C 33.571 0.3 1 377 41 49 GLN N N 120.963 0.2 1 378 42 50 LYS H H 8.993 0.05 1 379 42 50 LYS HA H 3.955 0.05 1 380 42 50 LYS HB2 H 1.665 0.05 2 381 42 50 LYS HB3 H 1.249 0.05 2 382 42 50 LYS HG2 H 1.026 0.05 2 383 42 50 LYS C C 175.462 0.3 1 384 42 50 LYS CA C 56.654 0.3 1 385 42 50 LYS CB C 32.930 0.3 1 386 42 50 LYS CG C 24.885 0.3 1 387 42 50 LYS CD C 28.597 0.3 1 388 42 50 LYS N N 125.811 0.2 1 389 43 51 PHE H H 6.853 0.05 1 390 43 51 PHE HA H 5.139 0.05 1 391 43 51 PHE HB2 H 2.875 0.05 2 392 43 51 PHE HB3 H 2.697 0.05 2 393 43 51 PHE HD1 H 6.444 0.05 1 394 43 51 PHE HE1 H 6.734 0.05 1 395 43 51 PHE C C 171.727 0.3 1 396 43 51 PHE CA C 55.075 0.3 1 397 43 51 PHE CB C 40.978 0.3 1 398 43 51 PHE N N 111.368 0.2 1 399 44 52 GLU H H 9.061 0.05 1 400 44 52 GLU HA H 5.165 0.05 1 401 44 52 GLU HB2 H 2.225 0.05 2 402 44 52 GLU HG2 H 2.152 0.05 2 403 44 52 GLU C C 173.106 0.3 1 404 44 52 GLU CA C 53.491 0.3 1 405 44 52 GLU CB C 33.749 0.3 1 406 44 52 GLU CG C 36.721 0.3 1 407 44 52 GLU N N 119.024 0.2 1 408 45 53 LEU H H 9.285 0.05 1 409 45 53 LEU HA H 5.242 0.05 1 410 45 53 LEU HB2 H 1.666 0.05 2 411 45 53 LEU HG H 0.999 0.05 1 412 45 53 LEU HD1 H 0.358 0.05 2 413 45 53 LEU HD2 H 0.397 0.05 2 414 45 53 LEU C C 173.593 0.3 1 415 45 53 LEU CA C 55.595 0.3 1 416 45 53 LEU CB C 46.085 0.3 1 417 45 53 LEU CG C 28.047 0.3 1 418 45 53 LEU CD1 C 25.017 0.3 2 419 45 53 LEU N N 131.636 0.2 1 420 46 54 VAL H H 8.755 0.05 1 421 46 54 VAL HA H 4.822 0.05 1 422 46 54 VAL HB H 1.702 0.05 1 423 46 54 VAL HG1 H 0.444 0.05 2 424 46 54 VAL HG2 H 0.723 0.05 2 425 46 54 VAL C C 173.637 0.3 1 426 46 54 VAL CA C 59.738 0.3 1 427 46 54 VAL CB C 35.886 0.3 1 428 46 54 VAL CG1 C 21.748 0.3 2 429 46 54 VAL N N 125.998 0.2 1 430 47 55 VAL H H 8.410 0.05 1 431 47 55 VAL HA H 4.994 0.05 1 432 47 55 VAL HB H 1.233 0.05 1 433 47 55 VAL HG1 H 0.684 0.05 2 434 47 55 VAL HG2 H 1.001 0.05 2 435 47 55 VAL C C 174.594 0.3 1 436 47 55 VAL CA C 60.200 0.3 1 437 47 55 VAL CB C 33.963 0.3 1 438 47 55 VAL CG1 C 22.810 0.3 2 439 47 55 VAL N N 124.694 0.2 1 440 48 56 TYR H H 9.755 0.05 1 441 48 56 TYR HA H 5.489 0.05 1 442 48 56 TYR HB2 H 2.765 0.05 2 443 48 56 TYR HD1 H 6.674 0.05 3 444 48 56 TYR HD2 H 6.603 0.05 3 445 48 56 TYR HE1 H 6.603 0.05 3 446 48 56 TYR C C 175.717 0.3 1 447 48 56 TYR CA C 56.037 0.3 1 448 48 56 TYR CB C 43.150 0.3 1 449 48 56 TYR N N 126.080 0.2 1 450 49 57 ASP H H 8.185 0.05 1 451 49 57 ASP HA H 4.793 0.05 1 452 49 57 ASP HB2 H 3.077 0.05 2 453 49 57 ASP HB3 H 2.719 0.05 2 454 49 57 ASP C C 179.099 0.3 1 455 49 57 ASP CA C 51.860 0.3 1 456 49 57 ASP CB C 42.832 0.3 1 457 49 57 ASP N N 118.966 0.2 1 458 50 58 SER H H 8.672 0.05 1 459 50 58 SER HA H 4.040 0.05 1 460 50 58 SER HB2 H 3.943 0.05 2 461 50 58 SER C C 175.545 0.3 1 462 50 58 SER CA C 61.110 0.3 1 463 50 58 SER CB C 62.624 0.3 1 464 50 58 SER N N 114.753 0.2 1 465 51 59 GLU H H 8.035 0.05 1 466 51 59 GLU HA H 4.312 0.05 1 467 51 59 GLU HB2 H 2.286 0.05 2 468 51 59 GLU HB3 H 1.949 0.05 2 469 51 59 GLU HG2 H 2.145 0.05 2 470 51 59 GLU C C 175.574 0.3 1 471 51 59 GLU CA C 55.656 0.3 1 472 51 59 GLU CB C 29.425 0.3 1 473 51 59 GLU CG C 37.022 0.3 1 474 51 59 GLU N N 121.895 0.2 1 475 52 60 HIS H H 8.511 0.05 1 476 52 60 HIS HA H 3.945 0.05 1 477 52 60 HIS HB2 H 3.392 0.05 2 478 52 60 HIS C C 173.636 0.3 1 479 52 60 HIS CA C 57.350 0.3 1 480 52 60 HIS CB C 26.620 0.3 1 481 52 60 HIS N N 114.986 0.2 1 482 53 61 LYS H H 8.579 0.05 1 483 53 61 LYS HA H 4.500 0.05 1 484 53 61 LYS HB2 H 2.083 0.05 2 485 53 61 LYS HG2 H 1.436 0.05 2 486 53 61 LYS HG3 H 1.216 0.05 2 487 53 61 LYS HD2 H 1.729 0.05 2 488 53 61 LYS C C 176.992 0.3 1 489 53 61 LYS CA C 56.812 0.3 1 490 53 61 LYS CB C 30.227 0.3 1 491 53 61 LYS CG C 25.122 0.3 1 492 53 61 LYS CD C 29.402 0.3 1 493 53 61 LYS N N 120.445 0.2 1 494 54 62 GLU H H 8.793 0.05 1 495 54 62 GLU HA H 3.996 0.05 1 496 54 62 GLU HB2 H 1.871 0.05 2 497 54 62 GLU HG2 H 1.658 0.05 2 498 54 62 GLU C C 176.873 0.3 1 499 54 62 GLU CA C 57.041 0.3 1 500 54 62 GLU CB C 29.941 0.3 1 501 54 62 GLU CG C 37.040 0.3 1 502 54 62 GLU N N 124.457 0.2 1 503 55 63 ARG H H 9.307 0.05 1 504 55 63 ARG HA H 4.579 0.05 1 505 55 63 ARG HB2 H 2.297 0.05 2 506 55 63 ARG HB3 H 1.237 0.05 2 507 55 63 ARG HG2 H 1.660 0.05 2 508 55 63 ARG HD2 H 3.524 0.05 2 509 55 63 ARG HD3 H 3.099 0.05 2 510 55 63 ARG C C 175.608 0.3 1 511 55 63 ARG CA C 53.250 0.3 1 512 55 63 ARG CB C 31.714 0.3 1 513 55 63 ARG CG C 27.795 0.3 1 514 55 63 ARG N N 125.015 0.2 1 515 56 64 TYR H H 6.962 0.05 1 516 56 64 TYR HA H 4.389 0.05 1 517 56 64 TYR HB2 H 1.929 0.05 2 518 56 64 TYR HD1 H 6.929 0.05 3 519 56 64 TYR HE1 H 7.088 0.05 3 520 56 64 TYR C C 171.622 0.3 1 521 56 64 TYR CA C 57.340 0.3 1 522 56 64 TYR CB C 39.776 0.3 1 523 56 64 TYR N N 117.847 0.2 1 524 57 65 ARG H H 7.340 0.05 1 525 57 65 ARG HA H 4.678 0.05 1 526 57 65 ARG HB2 H 1.747 0.05 2 527 57 65 ARG HG2 H 1.228 0.05 2 528 57 65 ARG C C 174.922 0.3 1 529 57 65 ARG CA C 54.281 0.3 1 530 57 65 ARG CB C 33.726 0.3 1 531 57 65 ARG CG C 28.816 0.3 1 532 57 65 ARG CD C 43.854 0.3 1 533 57 65 ARG N N 128.620 0.2 1 534 58 66 TYR H H 9.042 0.05 1 535 58 66 TYR HA H 4.238 0.05 1 536 58 66 TYR HB2 H 2.502 0.05 2 537 58 66 TYR HD1 H 6.632 0.05 3 538 58 66 TYR HE1 H 6.321 0.05 3 539 58 66 TYR HE2 H 6.321 0.05 3 540 58 66 TYR C C 176.784 0.3 1 541 58 66 TYR CA C 60.358 0.3 1 542 58 66 TYR CB C 39.719 0.3 1 543 58 66 TYR N N 131.716 0.2 1 544 59 67 SER H H 8.765 0.05 1 545 59 67 SER HA H 3.777 0.05 1 546 59 67 SER HB2 H 3.338 0.05 2 547 59 67 SER C C 175.393 0.3 1 548 59 67 SER CA C 60.907 0.3 1 549 59 67 SER CB C 62.011 0.3 1 550 59 67 SER N N 111.767 0.2 1 551 60 68 LYS H H 6.825 0.05 1 552 60 68 LYS C C 177.064 0.3 1 553 60 68 LYS CA C 58.573 0.3 1 554 60 68 LYS CB C 32.686 0.3 1 555 60 68 LYS N N 123.042 0.2 1 556 61 69 GLU HA H 3.870 0.05 1 557 61 69 GLU HB2 H 2.208 0.05 2 558 61 69 GLU HB3 H 1.710 0.05 2 559 61 69 GLU C C 175.270 0.3 1 560 61 69 GLU CA C 57.593 0.3 1 561 61 69 GLU CB C 27.646 0.3 1 562 62 70 LYS H H 7.287 0.05 1 563 62 70 LYS HA H 4.199 0.05 1 564 62 70 LYS HB2 H 1.030 0.05 2 565 62 70 LYS HG2 H 0.963 0.05 2 566 62 70 LYS HE2 H 2.909 0.05 2 567 62 70 LYS C C 175.332 0.3 1 568 62 70 LYS CA C 55.488 0.3 1 569 62 70 LYS CB C 35.383 0.3 1 570 62 70 LYS CG C 26.033 0.3 1 571 62 70 LYS CD C 28.643 0.3 1 572 62 70 LYS CE C 43.111 0.3 1 573 62 70 LYS N N 117.955 0.2 1 574 63 71 MET H H 7.984 0.05 1 575 63 71 MET HA H 4.451 0.05 1 576 63 71 MET HB2 H 1.780 0.05 2 577 63 71 MET C C 174.685 0.3 1 578 63 71 MET CA C 53.823 0.3 1 579 63 71 MET CB C 33.694 0.3 1 580 63 71 MET N N 120.522 0.2 1 581 64 72 PHE H H 8.550 0.05 1 582 64 72 PHE HA H 4.818 0.05 1 583 64 72 PHE C C 174.677 0.3 1 584 64 72 PHE CA C 56.694 0.3 1 585 64 72 PHE CB C 41.304 0.3 1 586 64 72 PHE N N 121.726 0.2 1 587 65 73 THR HA H 4.231 0.05 1 588 65 73 THR C C 175.185 0.3 1 589 65 73 THR CA C 62.428 0.3 1 590 65 73 THR CB C 69.485 0.3 1 591 66 74 GLN H H 8.826 0.05 1 592 66 74 GLN HA H 4.275 0.05 1 593 66 74 GLN HB2 H 2.197 0.05 2 594 66 74 GLN HB3 H 1.939 0.05 2 595 66 74 GLN HG2 H 2.355 0.05 2 596 66 74 GLN HE21 H 7.445 0.05 2 597 66 74 GLN HE22 H 6.970 0.05 2 598 66 74 GLN C C 174.276 0.3 1 599 66 74 GLN CA C 55.063 0.3 1 600 66 74 GLN CB C 27.976 0.3 1 601 66 74 GLN CG C 34.080 0.3 1 602 66 74 GLN CD C 180.404 0.3 1 603 66 74 GLN N N 124.432 0.2 1 604 66 74 GLN NE2 N 113.790 0.2 1 605 67 75 ALA H H 7.419 0.05 1 606 67 75 ALA HA H 4.360 0.05 1 607 67 75 ALA HB H 1.228 0.05 1 608 67 75 ALA C C 175.708 0.3 1 609 67 75 ALA CA C 51.560 0.3 1 610 67 75 ALA CB C 20.589 0.3 1 611 67 75 ALA N N 124.017 0.2 1 612 68 76 PHE H H 8.087 0.05 1 613 68 76 PHE HA H 4.793 0.05 1 614 68 76 PHE HB2 H 2.995 0.05 2 615 68 76 PHE C C 175.902 0.3 1 616 68 76 PHE CA C 57.121 0.3 1 617 68 76 PHE CB C 39.744 0.3 1 618 68 76 PHE N N 120.456 0.2 1 619 69 77 GLN H H 8.308 0.05 1 620 69 77 GLN HA H 4.626 0.05 1 621 69 77 GLN HB2 H 2.130 0.05 2 622 69 77 GLN HB3 H 1.756 0.05 2 623 69 77 GLN HG2 H 2.036 0.05 2 624 69 77 GLN C C 173.748 0.3 1 625 69 77 GLN CA C 54.610 0.3 1 626 69 77 GLN CB C 32.913 0.3 1 627 69 77 GLN CG C 36.497 0.3 1 628 69 77 GLN N N 119.245 0.2 1 629 70 78 ASN H H 8.705 0.05 1 630 70 78 ASN HA H 5.675 0.05 1 631 70 78 ASN HB2 H 2.765 0.05 2 632 70 78 ASN HD21 H 7.597 0.05 2 633 70 78 ASN HD22 H 6.810 0.05 2 634 70 78 ASN C C 173.818 0.3 1 635 70 78 ASN CA C 52.595 0.3 1 636 70 78 ASN CB C 41.595 0.3 1 637 70 78 ASN CG C 176.545 0.3 1 638 70 78 ASN N N 118.970 0.2 1 639 70 78 ASN ND2 N 112.333 0.2 1 640 71 79 LEU H H 8.861 0.05 1 641 71 79 LEU HA H 4.686 0.05 1 642 71 79 LEU HB2 H 1.756 0.05 2 643 71 79 LEU HG H 1.366 0.05 1 644 71 79 LEU HD1 H 0.670 0.05 2 645 71 79 LEU HD2 H 0.426 0.05 2 646 71 79 LEU C C 174.401 0.3 1 647 71 79 LEU CA C 54.986 0.3 1 648 71 79 LEU CB C 47.366 0.3 1 649 71 79 LEU CG C 27.992 0.3 1 650 71 79 LEU CD1 C 25.823 0.3 2 651 71 79 LEU CD2 C 23.580 0.3 2 652 71 79 LEU N N 122.882 0.2 1 653 72 80 THR H H 9.105 0.05 1 654 72 80 THR HA H 5.093 0.05 1 655 72 80 THR HB H 3.936 0.05 1 656 72 80 THR C C 173.413 0.3 1 657 72 80 THR CA C 62.194 0.3 1 658 72 80 THR CB C 69.845 0.3 1 659 72 80 THR N N 124.701 0.2 1 660 73 81 LEU H H 9.071 0.05 1 661 73 81 LEU HA H 4.895 0.05 1 662 73 81 LEU HB2 H 1.816 0.05 2 663 73 81 LEU HB3 H 1.472 0.05 2 664 73 81 LEU HG H 1.604 0.05 1 665 73 81 LEU HD1 H 0.850 0.05 2 666 73 81 LEU C C 176.897 0.3 1 667 73 81 LEU CA C 52.658 0.3 1 668 73 81 LEU CB C 44.688 0.3 1 669 73 81 LEU CD1 C 27.473 0.3 2 670 73 81 LEU CD2 C 25.745 0.3 2 671 73 81 LEU N N 128.204 0.2 1 672 74 82 GLU H H 9.471 0.05 1 673 74 82 GLU HA H 3.993 0.05 1 674 74 82 GLU HB2 H 2.106 0.05 2 675 74 82 GLU HB3 H 1.750 0.05 2 676 74 82 GLU HG2 H 2.397 0.05 2 677 74 82 GLU C C 176.221 0.3 1 678 74 82 GLU CA C 56.309 0.3 1 679 74 82 GLU CB C 29.567 0.3 1 680 74 82 GLU CG C 36.165 0.3 1 681 74 82 GLU N N 127.367 0.2 1 682 75 83 SER H H 8.969 0.05 1 683 75 83 SER HA H 3.599 0.05 1 684 75 83 SER HB2 H 3.397 0.05 2 685 75 83 SER CA C 60.443 0.3 1 686 75 83 SER CB C 62.765 0.3 1 687 75 83 SER N N 115.507 0.2 1 688 76 84 GLY H H 8.301 0.05 1 689 76 84 GLY HA2 H 4.208 0.05 2 690 76 84 GLY HA3 H 3.762 0.05 2 691 76 84 GLY C C 173.810 0.3 1 692 76 84 GLY CA C 46.042 0.3 1 693 76 84 GLY N N 117.431 0.2 1 694 77 85 GLU H H 8.153 0.05 1 695 77 85 GLU HA H 4.447 0.05 1 696 77 85 GLU HB2 H 2.120 0.05 2 697 77 85 GLU HG2 H 2.336 0.05 2 698 77 85 GLU C C 174.965 0.3 1 699 77 85 GLU CA C 56.398 0.3 1 700 77 85 GLU CB C 31.830 0.3 1 701 77 85 GLU CG C 37.577 0.3 1 702 77 85 GLU N N 121.565 0.2 1 703 78 86 THR H H 8.177 0.05 1 704 78 86 THR HA H 5.495 0.05 1 705 78 86 THR HB H 3.936 0.05 1 706 78 86 THR C C 174.124 0.3 1 707 78 86 THR CA C 60.026 0.3 1 708 78 86 THR CB C 71.134 0.3 1 709 78 86 THR N N 112.739 0.2 1 710 79 87 TYR H H 9.372 0.05 1 711 79 87 TYR HA H 4.910 0.05 1 712 79 87 TYR HB2 H 2.861 0.05 2 713 79 87 TYR C C 173.065 0.3 1 714 79 87 TYR CA C 57.041 0.3 1 715 79 87 TYR CB C 41.342 0.3 1 716 79 87 TYR N N 125.978 0.2 1 717 80 88 ASP H H 8.186 0.05 1 718 80 88 ASP HA H 5.355 0.05 1 719 80 88 ASP HB2 H 2.500 0.05 2 720 80 88 ASP HB3 H 2.355 0.05 2 721 80 88 ASP C C 174.534 0.3 1 722 80 88 ASP CA C 52.987 0.3 1 723 80 88 ASP CB C 42.442 0.3 1 724 80 88 ASP N N 128.946 0.2 1 725 81 89 PHE H H 8.170 0.05 1 726 81 89 PHE HA H 4.706 0.05 1 727 81 89 PHE HB2 H 2.876 0.05 2 728 81 89 PHE HB3 H 2.746 0.05 2 729 81 89 PHE HD1 H 6.121 0.05 3 730 81 89 PHE HE1 H 6.319 0.05 3 731 81 89 PHE C C 172.747 0.3 1 732 81 89 PHE CA C 55.677 0.3 1 733 81 89 PHE CB C 39.122 0.3 1 734 81 89 PHE N N 117.090 0.2 1 735 82 90 SER H H 8.419 0.05 1 736 82 90 SER HA H 5.452 0.05 1 737 82 90 SER HB2 H 3.755 0.05 2 738 82 90 SER C C 172.663 0.3 1 739 82 90 SER CA C 57.089 0.3 1 740 82 90 SER CB C 67.173 0.3 1 741 82 90 SER N N 113.358 0.2 1 742 83 91 ASP H H 8.932 0.05 1 743 83 91 ASP HA H 5.197 0.05 1 744 83 91 ASP HB2 H 2.802 0.05 2 745 83 91 ASP HB3 H 2.471 0.05 2 746 83 91 ASP C C 173.710 0.3 1 747 83 91 ASP CA C 54.342 0.3 1 748 83 91 ASP CB C 46.744 0.3 1 749 83 91 ASP N N 117.959 0.2 1 750 84 92 VAL H H 7.890 0.05 1 751 84 92 VAL HA H 4.813 0.05 1 752 84 92 VAL HB H 1.770 0.05 1 753 84 92 VAL HG1 H 0.633 0.05 2 754 84 92 VAL HG2 H 0.780 0.05 2 755 84 92 VAL C C 172.938 0.3 1 756 84 92 VAL CA C 60.468 0.3 1 757 84 92 VAL CB C 35.327 0.3 1 758 84 92 VAL CG1 C 20.743 0.3 2 759 84 92 VAL CG2 C 22.761 0.3 2 760 84 92 VAL N N 118.150 0.2 1 761 85 93 TRP H H 9.055 0.05 1 762 85 93 TRP HA H 4.597 0.05 1 763 85 93 TRP HB2 H 3.243 0.05 2 764 85 93 TRP HE1 H 10.265 0.05 1 765 85 93 TRP HZ2 H 7.269 0.05 1 766 85 93 TRP HH2 H 6.481 0.05 1 767 85 93 TRP C C 175.802 0.3 1 768 85 93 TRP CA C 52.708 0.3 1 769 85 93 TRP CB C 30.867 0.3 1 770 85 93 TRP N N 127.311 0.2 1 771 85 93 TRP NE1 N 129.448 0.2 1 772 86 94 LYS H H 8.991 0.05 1 773 86 94 LYS HA H 4.168 0.05 1 774 86 94 LYS HB2 H 2.065 0.05 2 775 86 94 LYS HB3 H 1.710 0.05 2 776 86 94 LYS HG2 H 1.414 0.05 2 777 86 94 LYS C C 174.483 0.3 1 778 86 94 LYS CA C 56.567 0.3 1 779 86 94 LYS CB C 30.593 0.3 1 780 86 94 LYS CG C 25.685 0.3 1 781 86 94 LYS CD C 29.538 0.3 1 782 86 94 LYS N N 128.911 0.2 1 783 87 95 GLU H H 7.095 0.05 1 784 87 95 GLU HA H 4.050 0.05 1 785 87 95 GLU HB2 H 1.375 0.05 2 786 87 95 GLU HG2 H 1.764 0.05 2 787 87 95 GLU C C 172.329 0.3 1 788 87 95 GLU CA C 54.621 0.3 1 789 87 95 GLU CB C 31.771 0.3 1 790 87 95 GLU CG C 36.446 0.3 1 791 87 95 GLU N N 121.622 0.2 1 792 88 96 VAL H H 7.467 0.05 1 793 88 96 VAL HA H 3.455 0.05 1 794 88 96 VAL C C 174.918 0.3 1 795 88 96 VAL CA C 59.531 0.3 1 796 88 96 VAL CB C 31.956 0.3 1 797 88 96 VAL N N 119.895 0.2 1 798 89 97 PRO HA H 4.486 0.05 1 799 89 97 PRO HB2 H 2.531 0.05 2 800 89 97 PRO HB3 H 1.741 0.05 2 801 89 97 PRO HG2 H 1.041 0.05 2 802 89 97 PRO C C 172.830 0.3 1 803 89 97 PRO CA C 62.024 0.3 1 804 89 97 PRO CB C 31.634 0.3 1 805 89 97 PRO CG C 27.180 0.3 1 806 89 97 PRO CD C 49.070 0.3 1 807 90 98 GLU H H 9.459 0.05 1 808 90 98 GLU HA H 4.413 0.05 1 809 90 98 GLU C C 173.976 0.3 1 810 90 98 GLU CA C 54.931 0.3 1 811 90 98 GLU CB C 26.124 0.3 1 812 90 98 GLU N N 117.504 0.2 1 813 91 99 PRO HA H 4.210 0.05 1 814 91 99 PRO HB2 H 2.271 0.05 2 815 91 99 PRO HB3 H 1.821 0.05 2 816 91 99 PRO C C 176.827 0.3 1 817 91 99 PRO CA C 63.808 0.3 1 818 91 99 PRO CB C 32.085 0.3 1 819 92 100 GLY H H 8.662 0.05 1 820 92 100 GLY HA2 H 4.164 0.05 2 821 92 100 GLY HA3 H 4.005 0.05 2 822 92 100 GLY C C 171.038 0.3 1 823 92 100 GLY CA C 44.898 0.3 1 824 92 100 GLY N N 109.710 0.2 1 825 93 101 THR H H 8.359 0.05 1 826 93 101 THR HA H 4.761 0.05 1 827 93 101 THR HB H 3.725 0.05 1 828 93 101 THR C C 173.753 0.3 1 829 93 101 THR CA C 62.600 0.3 1 830 93 101 THR CB C 69.582 0.3 1 831 93 101 THR N N 116.479 0.2 1 832 94 102 TYR H H 9.035 0.05 1 833 94 102 TYR HA H 4.602 0.05 1 834 94 102 TYR HB2 H 2.446 0.05 2 835 94 102 TYR C C 173.218 0.3 1 836 94 102 TYR CA C 56.501 0.3 1 837 94 102 TYR CB C 42.810 0.3 1 838 94 102 TYR N N 127.902 0.2 1 839 95 103 GLU H H 8.998 0.05 1 840 95 103 GLU HA H 5.299 0.05 1 841 95 103 GLU HB2 H 1.975 0.05 2 842 95 103 GLU HG2 H 2.408 0.05 2 843 95 103 GLU C C 174.412 0.3 1 844 95 103 GLU CA C 55.047 0.3 1 845 95 103 GLU CB C 34.302 0.3 1 846 95 103 GLU CG C 37.941 0.3 1 847 95 103 GLU N N 118.674 0.2 1 848 96 104 VAL H H 9.420 0.05 1 849 96 104 VAL HA H 5.574 0.05 1 850 96 104 VAL HG1 H 0.245 0.05 2 851 96 104 VAL HG2 H 1.110 0.05 2 852 96 104 VAL C C 171.909 0.3 1 853 96 104 VAL CA C 57.629 0.3 1 854 96 104 VAL CB C 34.970 0.3 1 855 96 104 VAL CG1 C 22.451 0.3 2 856 96 104 VAL CG2 C 20.006 0.3 2 857 96 104 VAL N N 123.357 0.2 1 858 97 105 LYS H H 9.264 0.05 1 859 97 105 LYS HA H 5.315 0.05 1 860 97 105 LYS HB2 H 1.866 0.05 2 861 97 105 LYS HG2 H 1.186 0.05 2 862 97 105 LYS HD2 H 1.643 0.05 2 863 97 105 LYS HE2 H 2.749 0.05 2 864 97 105 LYS C C 176.402 0.3 1 865 97 105 LYS CA C 54.465 0.3 1 866 97 105 LYS CB C 35.844 0.3 1 867 97 105 LYS CG C 25.264 0.3 1 868 97 105 LYS CD C 30.126 0.3 1 869 97 105 LYS CE C 42.338 0.3 1 870 97 105 LYS N N 127.829 0.2 1 871 98 106 VAL H H 9.234 0.05 1 872 98 106 VAL HA H 5.228 0.05 1 873 98 106 VAL HB H 1.748 0.05 1 874 98 106 VAL HG1 H 1.049 0.05 2 875 98 106 VAL HG2 H 0.846 0.05 2 876 98 106 VAL C C 174.217 0.3 1 877 98 106 VAL CA C 60.487 0.3 1 878 98 106 VAL CB C 34.585 0.3 1 879 98 106 VAL CG1 C 22.417 0.3 2 880 98 106 VAL N N 128.063 0.2 1 881 99 107 THR H H 8.895 0.05 1 882 99 107 THR HA H 4.771 0.05 1 883 99 107 THR C C 174.074 0.3 1 884 99 107 THR CA C 60.760 0.3 1 885 99 107 THR CB C 71.032 0.3 1 886 99 107 THR N N 122.262 0.2 1 887 100 108 PHE H H 9.355 0.05 1 888 100 108 PHE HA H 4.763 0.05 1 889 100 108 PHE HB2 H 3.091 0.05 2 890 100 108 PHE HB3 H 2.770 0.05 2 891 100 108 PHE HD1 H 7.036 0.05 3 892 100 108 PHE HE1 H 6.488 0.05 3 893 100 108 PHE C C 176.097 0.3 1 894 100 108 PHE CA C 58.553 0.3 1 895 100 108 PHE CB C 40.355 0.3 1 896 100 108 PHE N N 129.258 0.2 1 897 101 109 LYS H H 8.153 0.05 1 898 101 109 LYS HA H 4.152 0.05 1 899 101 109 LYS HB2 H 1.796 0.05 2 900 101 109 LYS HB3 H 1.289 0.05 2 901 101 109 LYS HG2 H 0.767 0.05 2 902 101 109 LYS C C 176.157 0.3 1 903 101 109 LYS CA C 55.544 0.3 1 904 101 109 LYS CB C 30.486 0.3 1 905 101 109 LYS CG C 24.387 0.3 1 906 101 109 LYS CD C 27.456 0.3 1 907 101 109 LYS N N 124.689 0.2 1 908 102 110 GLY H H 6.078 0.05 1 909 102 110 GLY HA2 H 2.923 0.05 2 910 102 110 GLY C C 171.562 0.3 1 911 102 110 GLY CA C 45.395 0.3 1 912 102 110 GLY N N 105.894 0.2 1 913 103 111 ARG H H 8.882 0.05 1 914 103 111 ARG HA H 4.832 0.05 1 915 103 111 ARG HB2 H 1.697 0.05 2 916 103 111 ARG HG2 H 1.166 0.05 2 917 103 111 ARG HD2 H 3.122 0.05 2 918 103 111 ARG C C 174.967 0.3 1 919 103 111 ARG CA C 54.551 0.3 1 920 103 111 ARG CB C 32.314 0.3 1 921 103 111 ARG CD C 43.581 0.3 1 922 103 111 ARG N N 124.348 0.2 1 923 104 112 ALA H H 8.921 0.05 1 924 104 112 ALA HA H 4.774 0.05 1 925 104 112 ALA HB H 0.803 0.05 1 926 104 112 ALA C C 176.832 0.3 1 927 104 112 ALA CA C 50.335 0.3 1 928 104 112 ALA CB C 22.898 0.3 1 929 104 112 ALA N N 128.120 0.2 1 930 105 113 GLU H H 8.682 0.05 1 931 105 113 GLU HA H 3.893 0.05 1 932 105 113 GLU HB2 H 1.863 0.05 2 933 105 113 GLU HG2 H 2.170 0.05 2 934 105 113 GLU C C 176.782 0.3 1 935 105 113 GLU CA C 57.807 0.3 1 936 105 113 GLU CB C 29.534 0.3 1 937 105 113 GLU CG C 36.191 0.3 1 938 105 113 GLU N N 122.183 0.2 1 939 106 114 ASN H H 8.875 0.05 1 940 106 114 ASN HA H 4.353 0.05 1 941 106 114 ASN HB2 H 3.051 0.05 2 942 106 114 ASN HB3 H 2.890 0.05 2 943 106 114 ASN HD21 H 7.628 0.05 2 944 106 114 ASN HD22 H 6.906 0.05 2 945 106 114 ASN C C 173.464 0.3 1 946 106 114 ASN CA C 54.471 0.3 1 947 106 114 ASN CB C 37.825 0.3 1 948 106 114 ASN CG C 178.190 0.3 1 949 106 114 ASN N N 116.686 0.2 1 950 106 114 ASN ND2 N 114.083 0.2 1 951 107 115 LEU H H 7.539 0.05 1 952 107 115 LEU HA H 4.674 0.05 1 953 107 115 LEU HB2 H 1.677 0.05 2 954 107 115 LEU HB3 H 1.302 0.05 2 955 107 115 LEU HG H 1.279 0.05 1 956 107 115 LEU HD1 H 0.841 0.05 2 957 107 115 LEU C C 176.999 0.3 1 958 107 115 LEU CA C 54.295 0.3 1 959 107 115 LEU CB C 44.732 0.3 1 960 107 115 LEU CG C 27.910 0.3 1 961 107 115 LEU CD1 C 25.703 0.3 2 962 107 115 LEU N N 120.043 0.2 1 963 108 116 LYS H H 8.553 0.05 1 964 108 116 LYS HA H 4.299 0.05 1 965 108 116 LYS HB2 H 1.805 0.05 2 966 108 116 LYS HB3 H 1.826 0.05 2 967 108 116 LYS HG2 H 1.494 0.05 2 968 108 116 LYS C C 176.288 0.3 1 969 108 116 LYS CA C 56.332 0.3 1 970 108 116 LYS CB C 32.892 0.3 1 971 108 116 LYS CG C 25.343 0.3 1 972 108 116 LYS CD C 29.438 0.3 1 973 108 116 LYS N N 125.575 0.2 1 974 109 117 GLN H H 8.347 0.05 1 975 109 117 GLN HA H 4.324 0.05 1 976 109 117 GLN HB2 H 2.012 0.05 2 977 109 117 GLN HG2 H 2.380 0.05 2 978 109 117 GLN HE21 H 7.618 0.05 2 979 109 117 GLN HE22 H 6.692 0.05 2 980 109 117 GLN C C 175.693 0.3 1 981 109 117 GLN CA C 56.867 0.3 1 982 109 117 GLN CB C 30.031 0.3 1 983 109 117 GLN CG C 34.769 0.3 1 984 109 117 GLN CD C 179.447 0.3 1 985 109 117 GLN N N 120.638 0.2 1 986 109 117 GLN NE2 N 111.700 0.2 1 987 110 118 VAL H H 9.015 0.05 1 988 110 118 VAL HA H 4.128 0.05 1 989 110 118 VAL HB H 2.146 0.05 1 990 110 118 VAL HG2 H 1.088 0.05 2 991 110 118 VAL C C 174.266 0.3 1 992 110 118 VAL CA C 63.147 0.3 1 993 110 118 VAL CB C 32.323 0.3 1 994 110 118 VAL CG1 C 22.196 0.3 2 995 110 118 VAL N N 128.845 0.2 1 996 111 119 GLN H H 8.495 0.05 1 997 111 119 GLN HA H 5.504 0.05 1 998 111 119 GLN HB2 H 2.227 0.05 2 999 111 119 GLN HB3 H 2.007 0.05 2 1000 111 119 GLN HE21 H 8.027 0.05 2 1001 111 119 GLN HE22 H 7.104 0.05 2 1002 111 119 GLN C C 173.927 0.3 1 1003 111 119 GLN CA C 53.875 0.3 1 1004 111 119 GLN CB C 33.979 0.3 1 1005 111 119 GLN CD C 179.662 0.3 1 1006 111 119 GLN N N 125.274 0.2 1 1007 111 119 GLN NE2 N 113.706 0.2 1 1008 112 120 ALA H H 8.960 0.05 1 1009 112 120 ALA HA H 4.814 0.05 1 1010 112 120 ALA HB H 1.359 0.05 1 1011 112 120 ALA C C 174.466 0.3 1 1012 112 120 ALA CA C 51.887 0.3 1 1013 112 120 ALA CB C 23.595 0.3 1 1014 112 120 ALA N N 123.488 0.2 1 1015 113 121 VAL H H 8.413 0.05 1 1016 113 121 VAL HA H 5.312 0.05 1 1017 113 121 VAL HB H 1.916 0.05 1 1018 113 121 VAL C C 175.015 0.3 1 1019 113 121 VAL CA C 60.089 0.3 1 1020 113 121 VAL CB C 35.153 0.3 1 1021 113 121 VAL N N 118.625 0.2 1 1022 114 122 GLN H H 9.056 0.05 1 1023 114 122 GLN HA H 4.879 0.05 1 1024 114 122 GLN HE21 H 7.392 0.05 2 1025 114 122 GLN HE22 H 6.834 0.05 2 1026 114 122 GLN C C 174.339 0.3 1 1027 114 122 GLN CA C 54.411 0.3 1 1028 114 122 GLN CB C 33.510 0.3 1 1029 114 122 GLN CD C 180.284 0.3 1 1030 114 122 GLN N N 125.916 0.2 1 1031 114 122 GLN NE2 N 111.528 0.2 1 1032 115 123 GLN HB2 H 2.311 0.05 2 1033 115 123 GLN HG2 H 2.365 0.05 2 1034 115 123 GLN HE21 H 7.775 0.05 2 1035 115 123 GLN C C 175.914 0.3 1 1036 115 123 GLN CA C 55.518 0.3 1 1037 115 123 GLN CB C 30.622 0.3 1 1038 115 123 GLN CG C 35.182 0.3 1 1039 115 123 GLN CD C 180.351 0.3 1 1040 115 123 GLN NE2 N 112.439 0.2 1 1041 116 124 PHE H H 9.415 0.05 1 1042 116 124 PHE HA H 5.165 0.05 1 1043 116 124 PHE HD1 H 7.214 0.05 3 1044 116 124 PHE HE1 H 7.239 0.05 3 1045 116 124 PHE C C 171.262 0.3 1 1046 116 124 PHE CA C 56.383 0.3 1 1047 116 124 PHE CB C 41.596 0.3 1 1048 116 124 PHE N N 121.046 0.2 1 1049 117 125 GLU H H 8.655 0.05 1 1050 117 125 GLU HA H 5.148 0.05 1 1051 117 125 GLU HG2 H 2.134 0.05 2 1052 117 125 GLU CA C 54.924 0.3 1 1053 117 125 GLU CB C 32.649 0.3 1 1054 117 125 GLU CG C 36.462 0.3 1 1055 117 125 GLU N N 121.051 0.2 1 1056 118 126 VAL H H 9.125 0.05 1 1057 118 126 VAL HA H 4.250 0.05 1 1058 118 126 VAL HB H 2.023 0.05 1 1059 118 126 VAL HG1 H 0.693 0.05 2 1060 118 126 VAL C C 175.990 0.3 1 1061 118 126 VAL CA C 61.927 0.3 1 1062 118 126 VAL CB C 33.842 0.3 1 1063 118 126 VAL CG1 C 23.254 0.3 2 1064 118 126 VAL CG2 C 21.594 0.3 2 1065 118 126 VAL N N 126.030 0.2 1 1066 119 127 LYS H H 9.354 0.05 1 1067 119 127 LYS HA H 4.352 0.05 1 1068 119 127 LYS C C 181.028 0.3 1 1069 119 127 LYS CA C 56.837 0.3 1 1070 119 127 LYS CB C 34.518 0.3 1 stop_ save_