data_18253 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR assignments of inactive form of P1 endolysin Lyz at pH 7.5 ; _BMRB_accession_number 18253 _BMRB_flat_file_name bmr18253.str _Entry_type original _Submission_date 2012-02-10 _Accession_date 2012-02-10 _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 Kashyap Maruthi . . 2 Bhavesh 'Neel Sarovar' . . 3 Arulandu Arockiasamy . . 4 'Krishna Das' Bhaba . . 5 Jagga Zeenia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 675 "13C chemical shifts" 608 "15N chemical shifts" 176 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17656 '1H, 13C and 15N NMR assignments of inactive form of P1 endolysin Lyz' stop_ _Original_release_date 2012-03-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N NMR assignments of inactive form of P1 endolysin Lyz.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21822941 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kashyap Maruthi . . 2 Jagga Zeenia . . 3 Das 'Bhaba Krishna' . . 4 Arockiasamy Arulandu . . 5 Bhavesh 'Neel Sarovar' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 87 _Page_last 89 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'P1 endolysin Lyz' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'P1 endolysin Lyz' $P1_endolysin_Lyz 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_P1_endolysin_Lyz _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P1_endolysin_Lyz _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 163 _Mol_residue_sequence ; RTNQAGLELIGNAEGCRRDP YMCPAGVWTDGIGNTHGVTP GVRKTDQQIAADWEKNILIA ERCINQHFRGKDMPDNAFSA MTSAAFNMGCNSLRTYYSKA RGMRVETSIHKWAQKGEWVN MCNHLPDFVNSNGVPLRGLK IRREKERQLCLTGLVNEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 THR 3 ASN 4 GLN 5 ALA 6 GLY 7 LEU 8 GLU 9 LEU 10 ILE 11 GLY 12 ASN 13 ALA 14 GLU 15 GLY 16 CYS 17 ARG 18 ARG 19 ASP 20 PRO 21 TYR 22 MET 23 CYS 24 PRO 25 ALA 26 GLY 27 VAL 28 TRP 29 THR 30 ASP 31 GLY 32 ILE 33 GLY 34 ASN 35 THR 36 HIS 37 GLY 38 VAL 39 THR 40 PRO 41 GLY 42 VAL 43 ARG 44 LYS 45 THR 46 ASP 47 GLN 48 GLN 49 ILE 50 ALA 51 ALA 52 ASP 53 TRP 54 GLU 55 LYS 56 ASN 57 ILE 58 LEU 59 ILE 60 ALA 61 GLU 62 ARG 63 CYS 64 ILE 65 ASN 66 GLN 67 HIS 68 PHE 69 ARG 70 GLY 71 LYS 72 ASP 73 MET 74 PRO 75 ASP 76 ASN 77 ALA 78 PHE 79 SER 80 ALA 81 MET 82 THR 83 SER 84 ALA 85 ALA 86 PHE 87 ASN 88 MET 89 GLY 90 CYS 91 ASN 92 SER 93 LEU 94 ARG 95 THR 96 TYR 97 TYR 98 SER 99 LYS 100 ALA 101 ARG 102 GLY 103 MET 104 ARG 105 VAL 106 GLU 107 THR 108 SER 109 ILE 110 HIS 111 LYS 112 TRP 113 ALA 114 GLN 115 LYS 116 GLY 117 GLU 118 TRP 119 VAL 120 ASN 121 MET 122 CYS 123 ASN 124 HIS 125 LEU 126 PRO 127 ASP 128 PHE 129 VAL 130 ASN 131 SER 132 ASN 133 GLY 134 VAL 135 PRO 136 LEU 137 ARG 138 GLY 139 LEU 140 LYS 141 ILE 142 ARG 143 ARG 144 GLU 145 LYS 146 GLU 147 ARG 148 GLN 149 LEU 150 CYS 151 LEU 152 THR 153 GLY 154 LEU 155 VAL 156 ASN 157 GLU 158 HIS 159 HIS 160 HIS 161 HIS 162 HIS 163 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 BMRB 17656 P1_endolysin_Lyz 100.00 163 100.00 100.00 7.38e-119 PDB 1XJU "Crystal Structure Of Secreted Inactive Form Of P1 Phage Endolysin Lyz" 100.00 163 100.00 100.00 7.38e-119 DBJ BAI39214 "putative Lysis protein [Escherichia coli O111:H- str. 11128]" 96.32 185 99.36 100.00 1.38e-113 EMBL CAA61013 "gp17 lysozyme [Enterobacteria phage P1]" 96.32 185 100.00 100.00 8.98e-114 EMBL CCP96781 "Phage lysin, 1,4-beta-N-acetylmuramidase [Escherichia coli O10:K5(L):H4 str. ATCC 23506]" 96.32 200 100.00 100.00 6.56e-114 EMBL CDK52642 "Phage lysin, 1,4-beta-N-acetylmuramidase or lysozyme [Escherichia coli IS5]" 96.32 214 100.00 100.00 2.38e-113 EMBL CDK58555 "Phage lysin, 1,4-beta-N-acetylmuramidase or lysozyme [Escherichia coli IS9]" 96.32 199 99.36 99.36 5.63e-113 EMBL CDK88832 "Phage lysin, 1,4-beta-N-acetylmuramidase or lysozyme [Escherichia coli IS29]" 96.32 214 99.36 100.00 6.22e-113 GB AAD20630 "lysozyme lysA [enterobacteria phage P1]" 96.32 185 100.00 100.00 8.98e-114 GB AAQ07493 "Lyz [Enterobacteria phage P7]" 96.32 185 99.36 100.00 1.38e-113 GB AAQ13989 "Lyz [Enterobacteria phage P1]" 96.32 185 100.00 100.00 8.98e-114 GB AAQ14097 "Lyz [Enterobacteria phage P1]" 96.32 185 100.00 100.00 8.98e-114 GB AEJ60171 "phage lysis protein Lyz [Escherichia coli UMNF18]" 96.32 185 99.36 100.00 1.38e-113 REF WP_000299977 "lysozyme, partial [Escherichia coli]" 94.48 154 100.00 100.00 3.04e-111 REF WP_000676956 "lysozyme [Escherichia coli]" 96.32 185 99.36 100.00 1.38e-113 REF WP_001339174 "lysozyme [Escherichia coli]" 96.32 185 98.09 98.73 7.12e-111 REF WP_001345478 "MULTISPECIES: lysozyme [Enterobacteriaceae]" 96.32 185 100.00 100.00 8.98e-114 REF WP_001372701 "phage lysozyme, partial [Escherichia coli]" 63.80 161 100.00 100.00 8.76e-71 SP Q37875 "RecName: Full=Lysozyme; AltName: Full=Endolysin; AltName: Full=Lysis protein; AltName: Full=Muramidase; AltName: Full=Protein g" 96.32 185 100.00 100.00 8.98e-114 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $P1_endolysin_Lyz 'P1 Bacteriophage' . viruses . P1 Bacteriophage 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 $P1_endolysin_Lyz 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $P1_endolysin_Lyz 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.5 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' '3D HNCO' 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 'P1 endolysin Lyz' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ARG HA H 4.08 0.02 1 2 1 1 ARG HD2 H 3.03 0.02 1 3 1 1 ARG C C 172.6 0.3 1 4 1 1 ARG CA C 58.0 0.3 1 5 1 1 ARG CB C 30.8 0.3 1 6 1 1 ARG CG C 27.3 0.3 1 7 1 1 ARG CD C 42.7 0.3 1 8 2 2 THR H H 9.04 0.02 1 9 2 2 THR HA H 3.92 0.02 1 10 2 2 THR HB H 3.72 0.02 1 11 2 2 THR HG2 H 1.30 0.02 1 12 2 2 THR C C 174.0 0.3 1 13 2 2 THR CA C 66.9 0.3 1 14 2 2 THR CB C 67.7 0.3 1 15 2 2 THR CG2 C 21.5 0.3 1 16 2 2 THR N N 120.5 0.3 1 17 3 3 ASN H H 8.70 0.02 1 18 3 3 ASN HA H 4.46 0.02 1 19 3 3 ASN HB2 H 3.43 0.02 2 20 3 3 ASN HB3 H 3.01 0.02 2 21 3 3 ASN HD21 H 7.60 0.02 1 22 3 3 ASN HD22 H 6.95 0.02 1 23 3 3 ASN C C 174.5 0.3 1 24 3 3 ASN CA C 51.5 0.3 1 25 3 3 ASN CB C 38.6 0.3 1 26 3 3 ASN N N 124.9 0.3 1 27 3 3 ASN ND2 N 112.5 0.3 1 28 4 4 GLN H H 8.49 0.02 1 29 4 4 GLN HA H 3.88 0.02 1 30 4 4 GLN HB2 H 2.12 0.02 2 31 4 4 GLN HB3 H 1.97 0.02 2 32 4 4 GLN HG2 H 2.42 0.02 2 33 4 4 GLN HG3 H 2.41 0.02 2 34 4 4 GLN HE21 H 7.74 0.02 1 35 4 4 GLN HE22 H 6.87 0.02 1 36 4 4 GLN C C 177.5 0.3 1 37 4 4 GLN CA C 59.5 0.3 1 38 4 4 GLN CB C 28.2 0.3 1 39 4 4 GLN CG C 33.4 0.3 1 40 4 4 GLN N N 117.5 0.3 1 41 4 4 GLN NE2 N 112.9 0.3 1 42 5 5 ALA H H 8.19 0.02 1 43 5 5 ALA HA H 4.11 0.02 1 44 5 5 ALA HB H 1.43 0.02 1 45 5 5 ALA C C 181.4 0.3 1 46 5 5 ALA CA C 54.8 0.3 1 47 5 5 ALA CB C 18.7 0.3 1 48 5 5 ALA N N 121.4 0.3 1 49 6 6 GLY H H 8.70 0.02 1 50 6 6 GLY HA2 H 3.54 0.02 2 51 6 6 GLY HA3 H 3.36 0.02 2 52 6 6 GLY C C 175.0 0.3 1 53 6 6 GLY CA C 46.9 0.3 1 54 6 6 GLY N N 107.1 0.3 1 55 7 7 LEU H H 8.72 0.02 1 56 7 7 LEU HA H 4.03 0.02 1 57 7 7 LEU HB2 H 1.94 0.02 1 58 7 7 LEU HG H 1.68 0.02 1 59 7 7 LEU HD2 H 0.82 0.02 1 60 7 7 LEU C C 180.9 0.3 1 61 7 7 LEU CA C 57.7 0.3 1 62 7 7 LEU CB C 40.7 0.3 1 63 7 7 LEU CG C 25.3 0.3 1 64 7 7 LEU CD2 C 21.6 0.3 1 65 7 7 LEU N N 121.8 0.3 1 66 8 8 GLU H H 8.41 0.02 1 67 8 8 GLU HA H 4.04 0.02 1 68 8 8 GLU HB3 H 2.04 0.02 1 69 8 8 GLU HG2 H 2.48 0.02 2 70 8 8 GLU HG3 H 2.34 0.02 2 71 8 8 GLU C C 178.5 0.3 1 72 8 8 GLU CA C 59.0 0.3 1 73 8 8 GLU CB C 29.2 0.3 1 74 8 8 GLU CG C 35.6 0.3 1 75 8 8 GLU N N 121.8 0.3 1 76 9 9 LEU H H 7.20 0.02 1 77 9 9 LEU HA H 4.00 0.02 1 78 9 9 LEU HB2 H 2.12 0.02 1 79 9 9 LEU HG H 1.41 0.02 1 80 9 9 LEU HD2 H 0.88 0.02 1 81 9 9 LEU C C 177.9 0.3 1 82 9 9 LEU CA C 57.3 0.3 1 83 9 9 LEU CB C 41.8 0.3 1 84 9 9 LEU CG C 26.9 0.3 1 85 9 9 LEU CD2 C 24.0 0.3 1 86 9 9 LEU N N 120.2 0.3 1 87 10 10 ILE H H 7.46 0.02 1 88 10 10 ILE HA H 3.36 0.02 1 89 10 10 ILE HB H 1.57 0.02 1 90 10 10 ILE HG13 H 1.72 0.02 1 91 10 10 ILE HG2 H 0.03 0.02 1 92 10 10 ILE HD1 H 0.40 0.02 1 93 10 10 ILE C C 178.2 0.3 1 94 10 10 ILE CA C 64.0 0.3 1 95 10 10 ILE CB C 39.7 0.3 1 96 10 10 ILE CG1 C 30.4 0.3 1 97 10 10 ILE CG2 C 15.3 0.3 1 98 10 10 ILE CD1 C 13.1 0.3 1 99 10 10 ILE N N 117.7 0.3 1 100 11 11 GLY H H 8.10 0.02 1 101 11 11 GLY HA2 H 4.11 0.02 2 102 11 11 GLY HA3 H 3.74 0.02 2 103 11 11 GLY C C 173.3 0.3 1 104 11 11 GLY CA C 45.2 0.3 1 105 11 11 GLY N N 106.0 0.3 1 106 12 12 ASN H H 8.12 0.02 1 107 12 12 ASN HA H 4.42 0.02 1 108 12 12 ASN HB2 H 2.79 0.02 2 109 12 12 ASN HB3 H 2.72 0.02 2 110 12 12 ASN HD21 H 7.38 0.02 1 111 12 12 ASN HD22 H 6.88 0.02 1 112 12 12 ASN C C 175.6 0.3 1 113 12 12 ASN CA C 50.3 0.3 1 114 12 12 ASN CB C 40.6 0.3 1 115 12 12 ASN N N 118.0 0.3 1 116 12 12 ASN ND2 N 112.2 0.3 1 117 13 13 ALA H H 7.81 0.02 1 118 13 13 ALA HA H 2.56 0.02 1 119 13 13 ALA HB H 0.95 0.02 1 120 13 13 ALA C C 179.9 0.3 1 121 13 13 ALA CA C 54.4 0.3 1 122 13 13 ALA CB C 17.2 0.3 1 123 13 13 ALA N N 122.8 0.3 1 124 14 14 GLU H H 8.07 0.02 1 125 14 14 GLU HA H 3.88 0.02 1 126 14 14 GLU HB2 H 1.93 0.02 2 127 14 14 GLU HB3 H 1.81 0.02 2 128 14 14 GLU HG2 H 2.26 0.02 2 129 14 14 GLU HG3 H 2.16 0.02 2 130 14 14 GLU C C 178.4 0.3 1 131 14 14 GLU CA C 58.9 0.3 1 132 14 14 GLU CB C 28.4 0.3 1 133 14 14 GLU CG C 35.9 0.3 1 134 14 14 GLU N N 119.5 0.3 1 135 15 15 GLY H H 7.87 0.02 1 136 15 15 GLY HA2 H 4.01 0.02 2 137 15 15 GLY HA3 H 3.76 0.02 2 138 15 15 GLY C C 175.7 0.3 1 139 15 15 GLY CA C 46.9 0.3 1 140 15 15 GLY N N 108.2 0.3 1 141 16 16 CYS H H 6.94 0.02 1 142 16 16 CYS HA H 4.76 0.02 1 143 16 16 CYS HB2 H 3.49 0.02 1 144 16 16 CYS C C 174.3 0.3 1 145 16 16 CYS CA C 56.9 0.3 1 146 16 16 CYS CB C 40.1 0.3 1 147 16 16 CYS N N 119.8 0.3 1 148 17 17 ARG H H 7.72 0.02 1 149 17 17 ARG HA H 3.98 0.02 1 150 17 17 ARG HB2 H 1.95 0.02 2 151 17 17 ARG HB3 H 1.81 0.02 2 152 17 17 ARG HG2 H 1.70 0.02 2 153 17 17 ARG HG3 H 1.62 0.02 2 154 17 17 ARG HD2 H 3.13 0.02 1 155 17 17 ARG C C 178.2 0.3 1 156 17 17 ARG CA C 59.1 0.3 1 157 17 17 ARG CB C 29.5 0.3 1 158 17 17 ARG CG C 27.5 0.3 1 159 17 17 ARG CD C 43.3 0.3 1 160 17 17 ARG N N 121.2 0.3 1 161 18 18 ARG H H 7.52 0.02 1 162 18 18 ARG HA H 4.10 0.02 1 163 18 18 ARG HB3 H 1.86 0.02 1 164 18 18 ARG HG2 H 1.60 0.02 1 165 18 18 ARG HD2 H 3.21 0.02 1 166 18 18 ARG C C 176.1 0.3 1 167 18 18 ARG CA C 58.1 0.3 1 168 18 18 ARG CB C 31.2 0.3 1 169 18 18 ARG CG C 27.4 0.3 1 170 18 18 ARG CD C 43.2 0.3 1 171 18 18 ARG N N 115.3 0.3 1 172 19 19 ASP H H 7.80 0.02 1 173 19 19 ASP HA H 5.12 0.02 1 174 19 19 ASP HB2 H 2.57 0.02 2 175 19 19 ASP HB3 H 2.43 0.02 2 176 19 19 ASP C C 172.6 0.3 1 177 19 19 ASP CA C 50.9 0.3 1 178 19 19 ASP CB C 42.6 0.3 1 179 19 19 ASP N N 118.1 0.3 1 180 20 20 PRO HA H 4.98 0.02 1 181 20 20 PRO HB3 H 2.24 0.02 1 182 20 20 PRO HG2 H 1.99 0.02 2 183 20 20 PRO HG3 H 1.86 0.02 2 184 20 20 PRO HD2 H 3.66 0.02 1 185 20 20 PRO C C 178.6 0.3 1 186 20 20 PRO CA C 64.2 0.3 1 187 20 20 PRO CB C 32.0 0.3 1 188 20 20 PRO CG C 27.2 0.3 1 189 20 20 PRO CD C 50.6 0.3 1 190 21 21 TYR H H 7.68 0.02 1 191 21 21 TYR HA H 4.28 0.02 1 192 21 21 TYR HB3 H 2.96 0.02 1 193 21 21 TYR HD1 H 7.15 0.02 1 194 21 21 TYR HE1 H 6.84 0.02 1 195 21 21 TYR C C 176.2 0.3 1 196 21 21 TYR CA C 59.5 0.3 1 197 21 21 TYR CB C 36.2 0.3 1 198 21 21 TYR CD2 C 133.0 0.3 1 199 21 21 TYR CE1 C 118.5 0.3 1 200 21 21 TYR N N 114.5 0.3 1 201 22 22 MET H H 8.40 0.02 1 202 22 22 MET HA H 4.56 0.02 1 203 22 22 MET HB2 H 2.12 0.02 1 204 22 22 MET HG2 H 2.67 0.02 1 205 22 22 MET C C 176.3 0.3 1 206 22 22 MET CA C 54.1 0.3 1 207 22 22 MET CB C 31.5 0.3 1 208 22 22 MET CG C 32.8 0.3 1 209 22 22 MET N N 117.2 0.3 1 210 23 23 CYS H H 7.63 0.02 1 211 23 23 CYS HA H 4.29 0.02 1 212 23 23 CYS HB2 H 3.11 0.02 2 213 23 23 CYS HB3 H 3.05 0.02 2 214 23 23 CYS C C 171.4 0.3 1 215 23 23 CYS CA C 55.0 0.3 1 216 23 23 CYS CB C 41.1 0.3 1 217 23 23 CYS N N 118.1 0.3 1 218 24 24 PRO HA H 4.18 0.02 1 219 24 24 PRO HB3 H 2.10 0.02 1 220 24 24 PRO HG2 H 1.31 0.02 1 221 24 24 PRO C C 177.2 0.3 1 222 24 24 PRO CA C 62.1 0.3 1 223 24 24 PRO CB C 29.4 0.3 1 224 24 24 PRO CG C 26.6 0.3 1 225 24 24 PRO CD C 51.5 0.3 1 226 25 25 ALA H H 7.42 0.02 1 227 25 25 ALA HA H 3.94 0.02 1 228 25 25 ALA HB H 1.18 0.02 1 229 25 25 ALA C C 178.5 0.3 1 230 25 25 ALA CA C 53.5 0.3 1 231 25 25 ALA CB C 18.4 0.3 1 232 25 25 ALA N N 123.7 0.3 1 233 26 26 GLY H H 8.49 0.02 1 234 26 26 GLY HA2 H 3.88 0.02 2 235 26 26 GLY HA3 H 3.74 0.02 2 236 26 26 GLY C C 174.5 0.3 1 237 26 26 GLY CA C 45.5 0.3 1 238 26 26 GLY N N 107.0 0.3 1 239 27 27 VAL H H 7.61 0.02 1 240 27 27 VAL HA H 4.02 0.02 1 241 27 27 VAL HB H 2.04 0.02 1 242 27 27 VAL HG2 H 0.78 0.02 1 243 27 27 VAL C C 175.9 0.3 1 244 27 27 VAL CA C 63.1 0.3 1 245 27 27 VAL CB C 32.0 0.3 1 246 27 27 VAL CG2 C 20.8 0.3 1 247 27 27 VAL N N 117.7 0.3 1 248 28 28 TRP H H 7.98 0.02 1 249 28 28 TRP HA H 4.86 0.02 1 250 28 28 TRP HB3 H 3.28 0.02 1 251 28 28 TRP HD1 H 7.22 0.02 1 252 28 28 TRP HE1 H 10.74 0.02 1 253 28 28 TRP HE3 H 7.57 0.02 1 254 28 28 TRP HZ2 H 7.51 0.02 1 255 28 28 TRP HZ3 H 7.57 0.02 1 256 28 28 TRP HH2 H 7.09 0.02 1 257 28 28 TRP C C 176.2 0.3 1 258 28 28 TRP CA C 56.3 0.3 1 259 28 28 TRP CB C 30.1 0.3 1 260 28 28 TRP CD1 C 124.5 0.3 1 261 28 28 TRP CE3 C 121.2 0.3 1 262 28 28 TRP CZ2 C 114.8 0.3 1 263 28 28 TRP CZ3 C 120.8 0.3 1 264 28 28 TRP CH2 C 121.5 0.3 1 265 28 28 TRP N N 122.0 0.3 1 266 28 28 TRP NE1 N 130.2 0.3 1 267 29 29 THR H H 8.00 0.02 1 268 29 29 THR HA H 4.29 0.02 1 269 29 29 THR HB H 4.12 0.02 1 270 29 29 THR HG2 H 1.02 0.02 1 271 29 29 THR C C 173.9 0.3 1 272 29 29 THR CA C 62.0 0.3 1 273 29 29 THR CB C 69.8 0.3 1 274 29 29 THR CG2 C 21.2 0.3 1 275 29 29 THR N N 115.7 0.3 1 276 30 30 ASP H H 8.30 0.02 1 277 30 30 ASP HA H 4.61 0.02 1 278 30 30 ASP HB2 H 2.68 0.02 1 279 30 30 ASP C C 176.4 0.3 1 280 30 30 ASP CA C 54.4 0.3 1 281 30 30 ASP CB C 41.3 0.3 1 282 30 30 ASP N N 122.2 0.3 1 283 31 31 GLY H H 8.27 0.02 1 284 31 31 GLY HA2 H 3.98 0.02 2 285 31 31 GLY HA3 H 3.89 0.02 2 286 31 31 GLY C C 173.9 0.3 1 287 31 31 GLY CA C 45.3 0.3 1 288 31 31 GLY N N 108.8 0.3 1 289 32 32 ILE H H 8.04 0.02 1 290 32 32 ILE HA H 4.06 0.02 1 291 32 32 ILE HB H 1.82 0.02 1 292 32 32 ILE HG12 H 1.39 0.02 2 293 32 32 ILE HG13 H 1.07 0.02 2 294 32 32 ILE HG2 H 0.82 0.02 1 295 32 32 ILE HD1 H 0.87 0.02 1 296 32 32 ILE C C 176.6 0.3 1 297 32 32 ILE CA C 61.5 0.3 1 298 32 32 ILE CB C 38.6 0.3 1 299 32 32 ILE CG1 C 27.4 0.3 1 300 32 32 ILE CG2 C 17.4 0.3 1 301 32 32 ILE CD1 C 13.3 0.3 1 302 32 32 ILE N N 119.8 0.3 1 303 33 33 GLY H H 8.33 0.02 1 304 33 33 GLY HA2 H 3.90 0.02 2 305 33 33 GLY HA3 H 3.76 0.02 2 306 33 33 GLY C C 173.7 0.3 1 307 33 33 GLY CA C 45.3 0.3 1 308 33 33 GLY N N 112.0 0.3 1 309 34 34 ASN H H 8.28 0.02 1 310 34 34 ASN HA H 4.76 0.02 1 311 34 34 ASN HB2 H 2.75 0.02 1 312 34 34 ASN HD21 H 7.66 0.02 1 313 34 34 ASN HD22 H 6.95 0.02 1 314 34 34 ASN C C 175.6 0.3 1 315 34 34 ASN CA C 53.1 0.3 1 316 34 34 ASN CB C 38.8 0.3 1 317 34 34 ASN N N 118.9 0.3 1 318 34 34 ASN ND2 N 112.9 0.3 1 319 35 35 THR H H 8.21 0.02 1 320 35 35 THR HA H 4.29 0.02 1 321 35 35 THR HB H 4.20 0.02 1 322 35 35 THR HG2 H 1.12 0.02 1 323 35 35 THR C C 175.5 0.3 1 324 35 35 THR CA C 62.1 0.3 1 325 35 35 THR CB C 69.6 0.3 1 326 35 35 THR CG2 C 21.6 0.3 1 327 35 35 THR N N 114.1 0.3 1 328 36 36 HIS H H 8.59 0.02 1 329 36 36 HIS HA H 4.59 0.02 1 330 36 36 HIS C C 175.3 0.3 1 331 36 36 HIS CA C 56.5 0.3 1 332 36 36 HIS CB C 30.1 0.3 1 333 36 36 HIS N N 120.1 0.3 1 334 37 37 GLY H H 8.34 0.02 1 335 37 37 GLY HA2 H 3.99 0.02 2 336 37 37 GLY HA3 H 3.91 0.02 2 337 37 37 GLY C C 173.7 0.3 1 338 37 37 GLY CA C 45.2 0.3 1 339 37 37 GLY N N 110.0 0.3 1 340 38 38 VAL H H 8.03 0.02 1 341 38 38 VAL HA H 4.18 0.02 1 342 38 38 VAL HB H 2.08 0.02 1 343 38 38 VAL HG2 H 0.90 0.02 1 344 38 38 VAL C C 176.1 0.3 1 345 38 38 VAL CA C 62.3 0.3 1 346 38 38 VAL CB C 32.8 0.3 1 347 38 38 VAL CG1 C 20.7 0.3 1 348 38 38 VAL CG2 C 20.4 0.3 1 349 38 38 VAL N N 118.9 0.3 1 350 39 39 THR H H 8.28 0.02 1 351 39 39 THR HA H 4.60 0.02 1 352 39 39 THR HB H 4.12 0.02 1 353 39 39 THR C C 172.6 0.3 1 354 39 39 THR CA C 59.7 0.3 1 355 39 39 THR CB C 69.6 0.3 1 356 39 39 THR N N 120.3 0.3 1 357 40 40 PRO HA H 4.37 0.02 1 358 40 40 PRO HB3 H 2.25 0.02 1 359 40 40 PRO HG2 H 1.93 0.02 1 360 40 40 PRO HD2 H 3.85 0.02 2 361 40 40 PRO HD3 H 3.68 0.02 2 362 40 40 PRO C C 177.2 0.3 1 363 40 40 PRO CA C 63.5 0.3 1 364 40 40 PRO CB C 32.1 0.3 1 365 40 40 PRO CG C 27.4 0.3 1 366 40 40 PRO CD C 51.1 0.3 1 367 41 41 GLY H H 8.41 0.02 1 368 41 41 GLY HA2 H 3.97 0.02 2 369 41 41 GLY HA3 H 3.88 0.02 2 370 41 41 GLY C C 173.7 0.3 1 371 41 41 GLY CA C 45.0 0.3 1 372 41 41 GLY N N 109.3 0.3 1 373 42 42 VAL H H 8.01 0.02 1 374 42 42 VAL HA H 4.16 0.02 1 375 42 42 VAL HB H 2.03 0.02 1 376 42 42 VAL HG1 H 0.93 0.02 1 377 42 42 VAL HG2 H 0.88 0.02 1 378 42 42 VAL C C 175.6 0.3 1 379 42 42 VAL CA C 62.1 0.3 1 380 42 42 VAL CB C 33.0 0.3 1 381 42 42 VAL CG2 C 20.7 0.3 1 382 42 42 VAL N N 119.8 0.3 1 383 43 43 ARG H H 8.50 0.02 1 384 43 43 ARG HA H 4.36 0.02 1 385 43 43 ARG HB2 H 1.71 0.02 2 386 43 43 ARG HB3 H 1.60 0.02 2 387 43 43 ARG HG2 H 1.46 0.02 1 388 43 43 ARG HD2 H 2.99 0.02 1 389 43 43 ARG HE H 7.20 0.02 1 390 43 43 ARG C C 176.4 0.3 1 391 43 43 ARG CA C 55.9 0.3 1 392 43 43 ARG CB C 31.0 0.3 1 393 43 43 ARG CG C 27.1 0.3 1 394 43 43 ARG CD C 43.4 0.3 1 395 43 43 ARG N N 126.0 0.3 1 396 43 43 ARG NE N 84.8 0.3 1 397 44 44 LYS H H 8.38 0.02 1 398 44 44 LYS HA H 4.45 0.02 1 399 44 44 LYS HB3 H 1.85 0.02 1 400 44 44 LYS HD2 H 1.57 0.02 1 401 44 44 LYS HE2 H 2.90 0.02 2 402 44 44 LYS HE3 H 2.87 0.02 2 403 44 44 LYS C C 176.4 0.3 1 404 44 44 LYS CA C 56.1 0.3 1 405 44 44 LYS CB C 34.3 0.3 1 406 44 44 LYS CG C 25.3 0.3 1 407 44 44 LYS CD C 29.4 0.3 1 408 44 44 LYS CE C 42.1 0.3 1 409 44 44 LYS N N 123.9 0.3 1 410 45 45 THR H H 8.47 0.02 1 411 45 45 THR HA H 4.69 0.02 1 412 45 45 THR HB H 4.69 0.02 1 413 45 45 THR HG2 H 1.33 0.02 1 414 45 45 THR C C 175.1 0.3 1 415 45 45 THR CA C 61.1 0.3 1 416 45 45 THR CB C 70.8 0.3 1 417 45 45 THR CG2 C 21.7 0.3 1 418 45 45 THR N N 112.3 0.3 1 419 46 46 ASP H H 8.89 0.02 1 420 46 46 ASP HA H 4.35 0.02 1 421 46 46 ASP HB2 H 2.70 0.02 2 422 46 46 ASP HB3 H 2.58 0.02 2 423 46 46 ASP C C 178.9 0.3 1 424 46 46 ASP CA C 57.6 0.3 1 425 46 46 ASP CB C 39.9 0.3 1 426 46 46 ASP N N 121.0 0.3 1 427 47 47 GLN H H 8.50 0.02 1 428 47 47 GLN HA H 4.04 0.02 1 429 47 47 GLN HB3 H 2.04 0.02 1 430 47 47 GLN HG2 H 2.47 0.02 2 431 47 47 GLN HG3 H 2.44 0.02 2 432 47 47 GLN C C 178.5 0.3 1 433 47 47 GLN CA C 59.3 0.3 1 434 47 47 GLN CB C 28.0 0.3 1 435 47 47 GLN CG C 34.1 0.3 1 436 47 47 GLN N N 119.4 0.3 1 437 48 48 GLN H H 7.92 0.02 1 438 48 48 GLN HA H 4.04 0.02 1 439 48 48 GLN HB3 H 2.01 0.02 1 440 48 48 GLN HG2 H 2.44 0.02 1 441 48 48 GLN C C 178.2 0.3 1 442 48 48 GLN CA C 58.7 0.3 1 443 48 48 GLN CB C 28.8 0.3 1 444 48 48 GLN CG C 34.4 0.3 1 445 48 48 GLN N N 121.8 0.3 1 446 49 49 ILE H H 8.40 0.02 1 447 49 49 ILE HA H 3.79 0.02 1 448 49 49 ILE HB H 1.95 0.02 1 449 49 49 ILE HG13 H 1.05 0.02 1 450 49 49 ILE HG2 H 1.06 0.02 1 451 49 49 ILE HD1 H 0.81 0.02 1 452 49 49 ILE C C 179.0 0.3 1 453 49 49 ILE CA C 65.0 0.3 1 454 49 49 ILE CB C 38.2 0.3 1 455 49 49 ILE CG1 C 29.4 0.3 1 456 49 49 ILE CG2 C 17.5 0.3 1 457 49 49 ILE CD1 C 13.1 0.3 1 458 49 49 ILE N N 120.6 0.3 1 459 50 50 ALA H H 8.02 0.02 1 460 50 50 ALA HA H 4.12 0.02 1 461 50 50 ALA HB H 1.48 0.02 1 462 50 50 ALA C C 180.4 0.3 1 463 50 50 ALA CA C 55.0 0.3 1 464 50 50 ALA CB C 17.9 0.3 1 465 50 50 ALA N N 121.0 0.3 1 466 51 51 ALA H H 8.16 0.02 1 467 51 51 ALA HA H 4.14 0.02 1 468 51 51 ALA HB H 1.57 0.02 1 469 51 51 ALA C C 180.0 0.3 1 470 51 51 ALA CA C 55.2 0.3 1 471 51 51 ALA CB C 18.2 0.3 1 472 51 51 ALA N N 121.4 0.3 1 473 52 52 ASP H H 8.14 0.02 1 474 52 52 ASP HA H 4.77 0.02 1 475 52 52 ASP HB2 H 2.91 0.02 1 476 52 52 ASP C C 176.9 0.3 1 477 52 52 ASP CA C 55.2 0.3 1 478 52 52 ASP CB C 40.8 0.3 1 479 52 52 ASP N N 117.8 0.3 1 480 53 53 TRP H H 7.98 0.02 1 481 53 53 TRP HA H 4.25 0.02 1 482 53 53 TRP HB2 H 3.71 0.02 2 483 53 53 TRP HB3 H 3.60 0.02 2 484 53 53 TRP HD1 H 7.45 0.02 1 485 53 53 TRP HE1 H 9.30 0.02 1 486 53 53 TRP HE3 H 7.81 0.02 1 487 53 53 TRP HZ2 H 7.21 0.02 1 488 53 53 TRP HZ3 H 7.65 0.02 1 489 53 53 TRP HH2 H 6.95 0.02 1 490 53 53 TRP C C 177.5 0.3 1 491 53 53 TRP CA C 62.4 0.3 1 492 53 53 TRP CB C 30.5 0.3 1 493 53 53 TRP CD1 C 124.8 0.3 1 494 53 53 TRP CE3 C 120.7 0.3 1 495 53 53 TRP CZ2 C 116.2 0.3 1 496 53 53 TRP CZ3 C 119.8 0.3 1 497 53 53 TRP CH2 C 121.3 0.3 1 498 53 53 TRP N N 124.9 0.3 1 499 53 53 TRP NE1 N 127.4 0.3 1 500 54 54 GLU H H 8.57 0.02 1 501 54 54 GLU HA H 4.21 0.02 1 502 54 54 GLU HB2 H 2.34 0.02 2 503 54 54 GLU HB3 H 2.22 0.02 2 504 54 54 GLU HG2 H 2.62 0.02 2 505 54 54 GLU HG3 H 2.56 0.02 2 506 54 54 GLU C C 179.7 0.3 1 507 54 54 GLU CA C 59.7 0.3 1 508 54 54 GLU CB C 29.1 0.3 1 509 54 54 GLU CG C 34.4 0.3 1 510 54 54 GLU N N 116.3 0.3 1 511 55 55 LYS H H 8.42 0.02 1 512 55 55 LYS HA H 4.05 0.02 1 513 55 55 LYS HB3 H 2.02 0.02 1 514 55 55 LYS HG2 H 1.42 0.02 1 515 55 55 LYS HD2 H 1.72 0.02 1 516 55 55 LYS HE2 H 2.97 0.02 1 517 55 55 LYS C C 179.0 0.3 1 518 55 55 LYS CA C 59.9 0.3 1 519 55 55 LYS CB C 31.9 0.3 1 520 55 55 LYS CG C 24.9 0.3 1 521 55 55 LYS CD C 29.6 0.3 1 522 55 55 LYS CE C 42.0 0.3 1 523 55 55 LYS N N 121.4 0.3 1 524 56 56 ASN H H 8.38 0.02 1 525 56 56 ASN HA H 4.62 0.02 1 526 56 56 ASN HB2 H 2.80 0.02 2 527 56 56 ASN HB3 H 2.21 0.02 2 528 56 56 ASN HD21 H 7.95 0.02 1 529 56 56 ASN HD22 H 6.82 0.02 1 530 56 56 ASN C C 178.8 0.3 1 531 56 56 ASN CA C 56.5 0.3 1 532 56 56 ASN CB C 39.0 0.3 1 533 56 56 ASN N N 116.9 0.3 1 534 56 56 ASN ND2 N 113.2 0.3 1 535 57 57 ILE H H 8.22 0.02 1 536 57 57 ILE HA H 3.83 0.02 1 537 57 57 ILE HB H 2.11 0.02 1 538 57 57 ILE HG13 H 0.21 0.02 1 539 57 57 ILE HG2 H 0.79 0.02 1 540 57 57 ILE HD1 H 0.83 0.02 1 541 57 57 ILE C C 177.2 0.3 1 542 57 57 ILE CA C 68.4 0.3 1 543 57 57 ILE CB C 37.5 0.3 1 544 57 57 ILE CG1 C 29.8 0.3 1 545 57 57 ILE CG2 C 16.7 0.3 1 546 57 57 ILE CD1 C 13.7 0.3 1 547 57 57 ILE N N 126.4 0.3 1 548 58 58 LEU H H 7.87 0.02 1 549 58 58 LEU HA H 4.06 0.02 1 550 58 58 LEU HB2 H 1.65 0.02 1 551 58 58 LEU HG H 1.84 0.02 1 552 58 58 LEU HD2 H 0.90 0.02 1 553 58 58 LEU C C 180.9 0.3 1 554 58 58 LEU CA C 58.4 0.3 1 555 58 58 LEU CB C 41.0 0.3 1 556 58 58 LEU CG C 24.8 0.3 1 557 58 58 LEU CD2 C 22.6 0.3 1 558 58 58 LEU N N 120.5 0.3 1 559 59 59 ILE H H 8.45 0.02 1 560 59 59 ILE HA H 3.66 0.02 1 561 59 59 ILE HB H 1.96 0.02 1 562 59 59 ILE HG13 H 1.14 0.02 1 563 59 59 ILE HG2 H 1.15 0.02 1 564 59 59 ILE HD1 H 0.98 0.02 1 565 59 59 ILE C C 178.3 0.3 1 566 59 59 ILE CA C 65.6 0.3 1 567 59 59 ILE CB C 38.4 0.3 1 568 59 59 ILE CG1 C 29.8 0.3 1 569 59 59 ILE CG2 C 17.9 0.3 1 570 59 59 ILE CD1 C 17.0 0.3 1 571 59 59 ILE N N 122.2 0.3 1 572 60 60 ALA H H 7.86 0.02 1 573 60 60 ALA HA H 4.57 0.02 1 574 60 60 ALA HB H 1.73 0.02 1 575 60 60 ALA C C 179.0 0.3 1 576 60 60 ALA CA C 55.9 0.3 1 577 60 60 ALA CB C 18.5 0.3 1 578 60 60 ALA N N 127.0 0.3 1 579 61 61 GLU H H 8.57 0.02 1 580 61 61 GLU HA H 3.95 0.02 1 581 61 61 GLU HB3 H 1.99 0.02 1 582 61 61 GLU HG2 H 2.63 0.02 1 583 61 61 GLU C C 178.8 0.3 1 584 61 61 GLU CA C 60.6 0.3 1 585 61 61 GLU CB C 29.0 0.3 1 586 61 61 GLU CG C 37.6 0.3 1 587 61 61 GLU N N 118.7 0.3 1 588 62 62 ARG H H 8.26 0.02 1 589 62 62 ARG HA H 4.17 0.02 1 590 62 62 ARG HD2 H 3.24 0.02 1 591 62 62 ARG HE H 7.27 0.02 1 592 62 62 ARG C C 178.1 0.3 1 593 62 62 ARG CA C 59.9 0.3 1 594 62 62 ARG CB C 29.5 0.3 1 595 62 62 ARG CG C 27.2 0.3 1 596 62 62 ARG CD C 44.0 0.3 1 597 62 62 ARG N N 118.9 0.3 1 598 62 62 ARG NE N 84.9 0.3 1 599 63 63 CYS H H 8.13 0.02 1 600 63 63 CYS HA H 4.76 0.02 1 601 63 63 CYS HB2 H 3.31 0.02 1 602 63 63 CYS C C 176.2 0.3 1 603 63 63 CYS CA C 59.4 0.3 1 604 63 63 CYS CB C 38.9 0.3 1 605 63 63 CYS N N 118.9 0.3 1 606 64 64 ILE H H 7.79 0.02 1 607 64 64 ILE HA H 4.03 0.02 1 608 64 64 ILE HB H 2.07 0.02 1 609 64 64 ILE HG13 H 0.95 0.02 1 610 64 64 ILE HG2 H 0.95 0.02 1 611 64 64 ILE HD1 H 0.70 0.02 1 612 64 64 ILE C C 181.0 0.3 1 613 64 64 ILE CA C 61.2 0.3 1 614 64 64 ILE CB C 33.6 0.3 1 615 64 64 ILE CG1 C 20.3 0.3 1 616 64 64 ILE CG2 C 17.4 0.3 1 617 64 64 ILE CD1 C 18.7 0.3 1 618 64 64 ILE N N 118.4 0.3 1 619 65 65 ASN H H 9.11 0.02 1 620 65 65 ASN HA H 4.61 0.02 1 621 65 65 ASN HB2 H 2.96 0.02 2 622 65 65 ASN HB3 H 2.84 0.02 2 623 65 65 ASN HD21 H 7.56 0.02 1 624 65 65 ASN HD22 H 6.80 0.02 1 625 65 65 ASN C C 177.5 0.3 1 626 65 65 ASN CA C 56.3 0.3 1 627 65 65 ASN CB C 38.3 0.3 1 628 65 65 ASN N N 120.9 0.3 1 629 65 65 ASN ND2 N 109.8 0.3 1 630 66 66 GLN H H 9.26 0.02 1 631 66 66 GLN HA H 4.10 0.02 1 632 66 66 GLN HB2 H 2.00 0.02 2 633 66 66 GLN HB3 H 1.97 0.02 2 634 66 66 GLN HG2 H 2.40 0.02 1 635 66 66 GLN HE21 H 7.46 0.02 1 636 66 66 GLN HE22 H 6.85 0.02 1 637 66 66 GLN C C 178.9 0.3 1 638 66 66 GLN CA C 59.1 0.3 1 639 66 66 GLN CB C 29.3 0.3 1 640 66 66 GLN CG C 34.2 0.3 1 641 66 66 GLN N N 118.3 0.3 1 642 66 66 GLN NE2 N 111.5 0.3 1 643 67 67 HIS H H 8.65 0.02 1 644 67 67 HIS HA H 4.41 0.02 1 645 67 67 HIS HB3 H 3.25 0.02 1 646 67 67 HIS HD2 H 7.45 0.02 1 647 67 67 HIS HE1 H 7.35 0.02 1 648 67 67 HIS C C 174.8 0.3 1 649 67 67 HIS CA C 55.6 0.3 1 650 67 67 HIS CB C 33.5 0.3 1 651 67 67 HIS CD2 C 120.2 0.3 1 652 67 67 HIS CE1 C 132.9 0.3 1 653 67 67 HIS N N 113.4 0.3 1 654 68 68 PHE H H 7.88 0.02 1 655 68 68 PHE HA H 4.42 0.02 1 656 68 68 PHE HB3 H 3.13 0.02 1 657 68 68 PHE C C 171.5 0.3 1 658 68 68 PHE CA C 57.3 0.3 1 659 68 68 PHE CB C 39.5 0.3 1 660 68 68 PHE N N 116.8 0.3 1 661 69 69 ARG H H 8.52 0.02 1 662 69 69 ARG HA H 3.98 0.02 1 663 69 69 ARG HE H 5.97 0.02 1 664 69 69 ARG C C 178.0 0.3 1 665 69 69 ARG CA C 58.4 0.3 1 666 69 69 ARG CB C 27.5 0.3 1 667 69 69 ARG CG C 26.8 0.3 1 668 69 69 ARG CD C 44.3 0.3 1 669 69 69 ARG N N 109.7 0.3 1 670 69 69 ARG NE N 82.3 0.3 1 671 70 70 GLY H H 8.36 0.02 1 672 70 70 GLY HA2 H 4.04 0.02 2 673 70 70 GLY HA3 H 3.80 0.02 2 674 70 70 GLY C C 175.3 0.3 1 675 70 70 GLY CA C 49.4 0.3 1 676 70 70 GLY N N 102.3 0.3 1 677 71 71 LYS H H 9.16 0.02 1 678 71 71 LYS HA H 3.88 0.02 1 679 71 71 LYS HB3 H 1.67 0.02 1 680 71 71 LYS HG2 H 1.29 0.02 1 681 71 71 LYS HD2 H 1.46 0.02 1 682 71 71 LYS HE2 H 2.94 0.02 1 683 71 71 LYS C C 177.3 0.3 1 684 71 71 LYS CA C 58.8 0.3 1 685 71 71 LYS CB C 31.9 0.3 1 686 71 71 LYS CG C 25.0 0.3 1 687 71 71 LYS CD C 29.4 0.3 1 688 71 71 LYS CE C 42.0 0.3 1 689 71 71 LYS N N 118.2 0.3 1 690 72 72 ASP H H 8.04 0.02 1 691 72 72 ASP HA H 4.77 0.02 1 692 72 72 ASP HB2 H 3.37 0.02 2 693 72 72 ASP HB3 H 3.14 0.02 2 694 72 72 ASP C C 175.1 0.3 1 695 72 72 ASP CA C 54.6 0.3 1 696 72 72 ASP CB C 42.3 0.3 1 697 72 72 ASP N N 116.4 0.3 1 698 73 73 MET H H 7.25 0.02 1 699 73 73 MET HA H 3.49 0.02 1 700 73 73 MET HB2 H 1.77 0.02 1 701 73 73 MET HG2 H 1.30 0.02 2 702 73 73 MET HG3 H 1.03 0.02 2 703 73 73 MET C C 173.7 0.3 1 704 73 73 MET CA C 54.0 0.3 1 705 73 73 MET CB C 33.7 0.3 1 706 73 73 MET CG C 33.5 0.3 1 707 73 73 MET N N 121.1 0.3 1 708 74 74 PRO HA H 4.43 0.02 1 709 74 74 PRO HB3 H 2.41 0.02 1 710 74 74 PRO HG2 H 2.04 0.02 1 711 74 74 PRO HD2 H 3.01 0.02 2 712 74 74 PRO HD3 H 2.48 0.02 2 713 74 74 PRO C C 175.4 0.3 1 714 74 74 PRO CA C 62.1 0.3 1 715 74 74 PRO CB C 32.1 0.3 1 716 74 74 PRO CG C 27.3 0.3 1 717 74 74 PRO CD C 49.8 0.3 1 718 75 75 ASP H H 8.59 0.02 1 719 75 75 ASP HA H 4.14 0.02 1 720 75 75 ASP HB2 H 2.69 0.02 1 721 75 75 ASP C C 179.3 0.3 1 722 75 75 ASP CA C 58.4 0.3 1 723 75 75 ASP CB C 40.8 0.3 1 724 75 75 ASP N N 120.1 0.3 1 725 76 76 ASN H H 9.52 0.02 1 726 76 76 ASN HA H 4.39 0.02 1 727 76 76 ASN HB2 H 3.29 0.02 1 728 76 76 ASN HD21 H 7.41 0.02 1 729 76 76 ASN HD22 H 6.25 0.02 1 730 76 76 ASN C C 176.9 0.3 1 731 76 76 ASN CA C 57.4 0.3 1 732 76 76 ASN CB C 36.2 0.3 1 733 76 76 ASN N N 123.5 0.3 1 734 76 76 ASN ND2 N 106.0 0.3 1 735 77 77 ALA H H 7.78 0.02 1 736 77 77 ALA HA H 4.42 0.02 1 737 77 77 ALA HB H 1.28 0.02 1 738 77 77 ALA C C 177.7 0.3 1 739 77 77 ALA CA C 55.7 0.3 1 740 77 77 ALA CB C 17.5 0.3 1 741 77 77 ALA N N 124.9 0.3 1 742 78 78 PHE H H 8.68 0.02 1 743 78 78 PHE HA H 4.07 0.02 1 744 78 78 PHE HB3 H 2.92 0.02 1 745 78 78 PHE HD1 H 6.84 0.02 1 746 78 78 PHE HE1 H 7.05 0.02 1 747 78 78 PHE HZ H 7.09 0.02 1 748 78 78 PHE C C 178.3 0.3 1 749 78 78 PHE CA C 62.6 0.3 1 750 78 78 PHE CB C 39.7 0.3 1 751 78 78 PHE CD2 C 131.0 0.3 1 752 78 78 PHE CE1 C 131.4 0.3 1 753 78 78 PHE CZ C 130.4 0.3 1 754 78 78 PHE N N 118.2 0.3 1 755 80 80 ALA H H 8.26 0.02 1 756 80 80 ALA HA H 3.78 0.02 1 757 80 80 ALA HB H 1.35 0.02 1 758 80 80 ALA C C 178.4 0.3 1 759 80 80 ALA CA C 55.4 0.3 1 760 80 80 ALA CB C 20.4 0.3 1 761 80 80 ALA N N 124.3 0.3 1 762 81 81 MET H H 8.38 0.02 1 763 81 81 MET HA H 4.18 0.02 1 764 81 81 MET C C 178.4 0.3 1 765 81 81 MET CA C 55.5 0.3 1 766 81 81 MET CB C 28.5 0.3 1 767 81 81 MET CG C 32.8 0.3 1 768 81 81 MET N N 114.6 0.3 1 769 82 82 THR H H 8.17 0.02 1 770 82 82 THR HG2 H 1.00 0.02 1 771 82 82 THR C C 176.1 0.3 1 772 82 82 THR CA C 68.4 0.3 1 773 82 82 THR CB C 70.6 0.3 1 774 82 82 THR CG2 C 21.6 0.3 1 775 82 82 THR N N 118.8 0.3 1 776 83 83 SER H H 7.19 0.02 1 777 83 83 SER HA H 4.00 0.02 1 778 83 83 SER HB2 H 3.88 0.02 1 779 83 83 SER C C 176.3 0.3 1 780 83 83 SER CA C 61.7 0.3 1 781 83 83 SER CB C 67.6 0.3 1 782 83 83 SER N N 114.7 0.3 1 783 84 84 ALA H H 7.74 0.02 1 784 84 84 ALA HA H 4.12 0.02 1 785 84 84 ALA HB H 1.29 0.02 1 786 84 84 ALA C C 179.7 0.3 1 787 84 84 ALA CA C 55.9 0.3 1 788 84 84 ALA CB C 17.7 0.3 1 789 84 84 ALA N N 122.1 0.3 1 790 85 85 ALA H H 8.79 0.02 1 791 85 85 ALA HA H 3.61 0.02 1 792 85 85 ALA HB H 1.24 0.02 1 793 85 85 ALA C C 181.3 0.3 1 794 85 85 ALA CA C 54.8 0.3 1 795 85 85 ALA CB C 17.8 0.3 1 796 85 85 ALA N N 120.7 0.3 1 797 86 86 PHE H H 9.15 0.02 1 798 86 86 PHE HA H 4.88 0.02 1 799 86 86 PHE HB3 H 2.73 0.02 1 800 86 86 PHE HD1 H 6.61 0.02 1 801 86 86 PHE HE1 H 6.77 0.02 1 802 86 86 PHE C C 176.3 0.3 1 803 86 86 PHE CA C 61.0 0.3 1 804 86 86 PHE CB C 39.5 0.3 1 805 86 86 PHE CD2 C 130.8 0.3 1 806 86 86 PHE CE1 C 132.2 0.3 1 807 86 86 PHE N N 122.7 0.3 1 808 87 87 ASN H H 8.03 0.02 1 809 87 87 ASN HA H 4.38 0.02 1 810 87 87 ASN HB2 H 3.13 0.02 1 811 87 87 ASN HD21 H 7.15 0.02 1 812 87 87 ASN HD22 H 7.05 0.02 1 813 87 87 ASN C C 175.5 0.3 1 814 87 87 ASN CA C 55.6 0.3 1 815 87 87 ASN CB C 41.5 0.3 1 816 87 87 ASN N N 115.6 0.3 1 817 87 87 ASN ND2 N 114.0 0.3 1 818 88 88 MET H H 8.76 0.02 1 819 88 88 MET HA H 4.83 0.02 1 820 88 88 MET HB2 H 2.10 0.02 1 821 88 88 MET HG2 H 2.47 0.02 1 822 88 88 MET C C 178.5 0.3 1 823 88 88 MET CA C 54.6 0.3 1 824 88 88 MET CB C 32.0 0.3 1 825 88 88 MET N N 109.9 0.3 1 826 89 89 GLY H H 7.85 0.02 1 827 89 89 GLY HA2 H 3.14 0.02 1 828 89 89 GLY C C 172.6 0.3 1 829 89 89 GLY CA C 44.1 0.3 1 830 89 89 GLY N N 111.1 0.3 1 831 90 90 CYS H H 8.57 0.02 1 832 90 90 CYS HA H 4.15 0.02 1 833 90 90 CYS HB2 H 3.30 0.02 2 834 90 90 CYS HB3 H 3.10 0.02 2 835 90 90 CYS C C 177.4 0.3 1 836 90 90 CYS CA C 59.2 0.3 1 837 90 90 CYS CB C 40.8 0.3 1 838 90 90 CYS N N 121.3 0.3 1 839 91 91 ASN H H 8.88 0.02 1 840 91 91 ASN HA H 4.18 0.02 1 841 91 91 ASN HB2 H 2.79 0.02 2 842 91 91 ASN HB3 H 2.69 0.02 2 843 91 91 ASN HD21 H 7.68 0.02 1 844 91 91 ASN HD22 H 6.83 0.02 1 845 91 91 ASN C C 178.1 0.3 1 846 91 91 ASN CA C 56.8 0.3 1 847 91 91 ASN CB C 37.5 0.3 1 848 91 91 ASN N N 115.3 0.3 1 849 91 91 ASN ND2 N 113.3 0.3 1 850 92 92 SER H H 7.87 0.02 1 851 92 92 SER HA H 4.54 0.02 1 852 92 92 SER HB2 H 3.95 0.02 2 853 92 92 SER HB3 H 3.82 0.02 2 854 92 92 SER C C 173.5 0.3 1 855 92 92 SER CA C 60.7 0.3 1 856 92 92 SER CB C 63.0 0.3 1 857 92 92 SER N N 114.4 0.3 1 858 93 93 LEU H H 7.02 0.02 1 859 93 93 LEU HA H 4.08 0.02 1 860 93 93 LEU HB2 H 1.31 0.02 1 861 93 93 LEU HG H 1.44 0.02 1 862 93 93 LEU HD1 H -0.18 0.02 1 863 93 93 LEU HD2 H 0.14 0.02 1 864 93 93 LEU C C 178.6 0.3 1 865 93 93 LEU CA C 55.4 0.3 1 866 93 93 LEU CB C 43.3 0.3 1 867 93 93 LEU CG C 26.0 0.3 1 868 93 93 LEU CD1 C 21.8 0.3 1 869 93 93 LEU CD2 C 24.4 0.3 1 870 93 93 LEU N N 115.7 0.3 1 871 94 94 ARG H H 7.83 0.02 1 872 94 94 ARG HA H 4.02 0.02 1 873 94 94 ARG HB3 H 1.73 0.02 1 874 94 94 ARG HG2 H 1.66 0.02 1 875 94 94 ARG HD2 H 3.66 0.02 1 876 94 94 ARG HE H 7.26 0.02 1 877 94 94 ARG C C 177.5 0.3 1 878 94 94 ARG CA C 59.5 0.3 1 879 94 94 ARG CB C 33.5 0.3 1 880 94 94 ARG CG C 27.3 0.3 1 881 94 94 ARG CD C 44.3 0.3 1 882 94 94 ARG N N 118.5 0.3 1 883 94 94 ARG NE N 83.0 0.3 1 884 95 95 THR H H 8.01 0.02 1 885 95 95 THR HA H 5.43 0.02 1 886 95 95 THR HB H 3.86 0.02 1 887 95 95 THR HG2 H 0.89 0.02 1 888 95 95 THR C C 171.9 0.3 1 889 95 95 THR CA C 60.0 0.3 1 890 95 95 THR CB C 74.7 0.3 1 891 95 95 THR CG2 C 21.3 0.3 1 892 95 95 THR N N 109.8 0.3 1 893 96 96 TYR H H 9.13 0.02 1 894 96 96 TYR HA H 5.01 0.02 1 895 96 96 TYR HB2 H 3.10 0.02 2 896 96 96 TYR HB3 H 3.04 0.02 2 897 96 96 TYR HD1 H 6.91 0.02 1 898 96 96 TYR HE1 H 6.79 0.02 1 899 96 96 TYR C C 172.6 0.3 1 900 96 96 TYR CA C 55.3 0.3 1 901 96 96 TYR CB C 41.3 0.3 1 902 96 96 TYR CD2 C 133.6 0.3 1 903 96 96 TYR CE1 C 118.1 0.3 1 904 96 96 TYR N N 116.2 0.3 1 905 97 97 TYR H H 9.23 0.02 1 906 97 97 TYR HA H 4.10 0.02 1 907 97 97 TYR HB2 H 2.96 0.02 2 908 97 97 TYR HB3 H 2.82 0.02 2 909 97 97 TYR HD1 H 6.77 0.02 1 910 97 97 TYR HE1 H 6.56 0.02 1 911 97 97 TYR C C 173.6 0.3 1 912 97 97 TYR CA C 59.4 0.3 1 913 97 97 TYR CB C 38.4 0.3 1 914 97 97 TYR CD2 C 132.5 0.3 1 915 97 97 TYR CE1 C 117.8 0.3 1 916 97 97 TYR N N 121.7 0.3 1 917 98 98 SER H H 7.56 0.02 1 918 98 98 SER HA H 4.61 0.02 1 919 98 98 SER HB2 H 3.60 0.02 2 920 98 98 SER HB3 H 3.55 0.02 2 921 98 98 SER C C 174.5 0.3 1 922 98 98 SER CA C 55.1 0.3 1 923 98 98 SER CB C 63.4 0.3 1 924 98 98 SER N N 123.5 0.3 1 925 99 99 LYS H H 9.00 0.02 1 926 99 99 LYS HA H 3.95 0.02 1 927 99 99 LYS HB3 H 1.92 0.02 1 928 99 99 LYS HD2 H 1.60 0.02 1 929 99 99 LYS HE2 H 3.08 0.02 1 930 99 99 LYS C C 178.8 0.3 1 931 99 99 LYS CA C 59.1 0.3 1 932 99 99 LYS CB C 32.1 0.3 1 933 99 99 LYS CG C 25.1 0.3 1 934 99 99 LYS CD C 29.5 0.3 1 935 99 99 LYS CE C 42.0 0.3 1 936 99 99 LYS N N 131.3 0.3 1 937 100 100 ALA H H 8.49 0.02 1 938 100 100 ALA HA H 4.08 0.02 1 939 100 100 ALA HB H 1.38 0.02 1 940 100 100 ALA C C 179.6 0.3 1 941 100 100 ALA CA C 54.7 0.3 1 942 100 100 ALA CB C 18.7 0.3 1 943 100 100 ALA N N 120.8 0.3 1 944 101 101 ARG H H 7.52 0.02 1 945 101 101 ARG HA H 4.27 0.02 1 946 101 101 ARG HB2 H 1.86 0.02 2 947 101 101 ARG HB3 H 1.35 0.02 2 948 101 101 ARG HG2 H 1.57 0.02 1 949 101 101 ARG HD2 H 3.08 0.02 1 950 101 101 ARG HE H 7.83 0.02 1 951 101 101 ARG C C 176.7 0.3 1 952 101 101 ARG CA C 55.4 0.3 1 953 101 101 ARG CB C 31.2 0.3 1 954 101 101 ARG CG C 27.1 0.3 1 955 101 101 ARG CD C 42.9 0.3 1 956 101 101 ARG N N 113.0 0.3 1 957 101 101 ARG NE N 85.1 0.3 1 958 102 102 GLY H H 8.18 0.02 1 959 102 102 GLY HA2 H 3.83 0.02 1 960 102 102 GLY C C 173.8 0.3 1 961 102 102 GLY CA C 46.5 0.3 1 962 102 102 GLY N N 110.5 0.3 1 963 103 103 MET H H 7.02 0.02 1 964 103 103 MET HA H 4.66 0.02 1 965 103 103 MET HB2 H 2.14 0.02 1 966 103 103 MET C C 173.6 0.3 1 967 103 103 MET CA C 54.1 0.3 1 968 103 103 MET CB C 35.5 0.3 1 969 103 103 MET CG C 29.2 0.3 1 970 103 103 MET N N 111.8 0.3 1 971 104 104 ARG H H 8.63 0.02 1 972 104 104 ARG HA H 4.77 0.02 1 973 104 104 ARG HB3 H 1.74 0.02 1 974 104 104 ARG HG2 H 1.46 0.02 1 975 104 104 ARG HE H 7.44 0.02 1 976 104 104 ARG C C 175.8 0.3 1 977 104 104 ARG CA C 56.2 0.3 1 978 104 104 ARG CB C 30.2 0.3 1 979 104 104 ARG CG C 25.7 0.3 1 980 104 104 ARG CD C 42.6 0.3 1 981 104 104 ARG N N 119.8 0.3 1 982 104 104 ARG NE N 82.6 0.3 1 983 105 105 VAL H H 8.74 0.02 1 984 105 105 VAL HA H 4.38 0.02 1 985 105 105 VAL HB H 1.81 0.02 1 986 105 105 VAL HG2 H 0.76 0.02 1 987 105 105 VAL C C 173.9 0.3 1 988 105 105 VAL CA C 59.2 0.3 1 989 105 105 VAL CB C 35.4 0.3 1 990 105 105 VAL CG1 C 21.8 0.3 1 991 105 105 VAL CG2 C 21.5 0.3 1 992 105 105 VAL N N 119.0 0.3 1 993 106 106 GLU H H 8.30 0.02 1 994 106 106 GLU HA H 4.25 0.02 1 995 106 106 GLU HB3 H 1.97 0.02 1 996 106 106 GLU HG2 H 2.95 0.02 1 997 106 106 GLU C C 176.7 0.3 1 998 106 106 GLU CA C 56.6 0.3 1 999 106 106 GLU CB C 30.5 0.3 1 1000 106 106 GLU CG C 34.9 0.3 1 1001 106 106 GLU N N 122.4 0.3 1 1002 107 107 THR H H 7.74 0.02 1 1003 107 107 THR HA H 4.57 0.02 1 1004 107 107 THR HG2 H 1.42 0.02 1 1005 107 107 THR C C 176.2 0.3 1 1006 107 107 THR CA C 60.9 0.3 1 1007 107 107 THR CB C 70.6 0.3 1 1008 107 107 THR CG2 C 22.4 0.3 1 1009 107 107 THR N N 115.2 0.3 1 1010 108 108 SER H H 8.89 0.02 1 1011 108 108 SER HA H 4.64 0.02 1 1012 108 108 SER HB2 H 4.16 0.02 1 1013 108 108 SER C C 175.8 0.3 1 1014 108 108 SER CA C 62.4 0.3 1 1015 108 108 SER CB C 67.5 0.3 1 1016 108 108 SER N N 118.8 0.3 1 1017 110 110 HIS H H 7.84 0.02 1 1018 110 110 HIS HA H 4.09 0.02 1 1019 110 110 HIS HB2 H 3.33 0.02 2 1020 110 110 HIS HB3 H 3.50 0.02 2 1021 110 110 HIS C C 175.9 0.3 1 1022 110 110 HIS CA C 61.3 0.3 1 1023 110 110 HIS CB C 29.2 0.3 1 1024 110 110 HIS N N 121.3 0.3 1 1025 111 111 LYS H H 7.99 0.02 1 1026 111 111 LYS HA H 3.81 0.02 1 1027 111 111 LYS HB3 H 1.51 0.02 1 1028 111 111 LYS HG2 H 1.28 0.02 1 1029 111 111 LYS HD2 H 1.63 0.02 1 1030 111 111 LYS HE2 H 2.96 0.02 1 1031 111 111 LYS C C 180.2 0.3 1 1032 111 111 LYS CA C 59.8 0.3 1 1033 111 111 LYS CB C 31.8 0.3 1 1034 111 111 LYS CG C 24.8 0.3 1 1035 111 111 LYS CD C 29.3 0.3 1 1036 111 111 LYS CE C 41.9 0.3 1 1037 111 111 LYS N N 122.0 0.3 1 1038 112 112 TRP H H 8.41 0.02 1 1039 112 112 TRP HA H 4.71 0.02 1 1040 112 112 TRP HB3 H 3.65 0.02 1 1041 112 112 TRP HD1 H 7.29 0.02 1 1042 112 112 TRP HE1 H 10.13 0.02 1 1043 112 112 TRP HE3 H 7.31 0.02 1 1044 112 112 TRP HZ2 H 7.69 0.02 1 1045 112 112 TRP HZ3 H 7.46 0.02 1 1046 112 112 TRP HH2 H 7.19 0.02 1 1047 112 112 TRP C C 178.6 0.3 1 1048 112 112 TRP CA C 59.3 0.3 1 1049 112 112 TRP CB C 30.0 0.3 1 1050 112 112 TRP CD1 C 125.4 0.3 1 1051 112 112 TRP CE3 C 119.6 0.3 1 1052 112 112 TRP CZ2 C 116.5 0.3 1 1053 112 112 TRP CZ3 C 119.8 0.3 1 1054 112 112 TRP CH2 C 122.1 0.3 1 1055 112 112 TRP N N 116.8 0.3 1 1056 112 112 TRP NE1 N 129.6 0.3 1 1057 113 113 ALA H H 8.07 0.02 1 1058 113 113 ALA HA H 4.40 0.02 1 1059 113 113 ALA HB H 1.93 0.02 1 1060 113 113 ALA C C 180.3 0.3 1 1061 113 113 ALA CA C 55.4 0.3 1 1062 113 113 ALA CB C 20.0 0.3 1 1063 113 113 ALA N N 122.3 0.3 1 1064 114 114 GLN H H 7.89 0.02 1 1065 114 114 GLN HA H 3.56 0.02 1 1066 114 114 GLN HB3 H 1.76 0.02 1 1067 114 114 GLN HG2 H 2.26 0.02 1 1068 114 114 GLN HE21 H 6.96 0.02 1 1069 114 114 GLN HE22 H 6.29 0.02 1 1070 114 114 GLN C C 178.7 0.3 1 1071 114 114 GLN CA C 57.9 0.3 1 1072 114 114 GLN CB C 27.5 0.3 1 1073 114 114 GLN CG C 33.8 0.3 1 1074 114 114 GLN N N 113.1 0.3 1 1075 114 114 GLN NE2 N 114.0 0.3 1 1076 115 115 LYS H H 7.25 0.02 1 1077 115 115 LYS HA H 4.20 0.02 1 1078 115 115 LYS HB3 H 1.78 0.02 1 1079 115 115 LYS HG2 H 1.50 0.02 1 1080 115 115 LYS HD2 H 1.65 0.02 1 1081 115 115 LYS HE2 H 2.81 0.02 1 1082 115 115 LYS C C 176.3 0.3 1 1083 115 115 LYS CA C 56.5 0.3 1 1084 115 115 LYS CB C 33.9 0.3 1 1085 115 115 LYS CG C 25.6 0.3 1 1086 115 115 LYS CD C 29.4 0.3 1 1087 115 115 LYS CE C 41.7 0.3 1 1088 115 115 LYS N N 117.1 0.3 1 1089 116 116 GLY H H 7.72 0.02 1 1090 116 116 GLY HA2 H 3.19 0.02 1 1091 116 116 GLY C C 173.7 0.3 1 1092 116 116 GLY CA C 44.4 0.3 1 1093 116 116 GLY N N 110.2 0.3 1 1094 117 117 GLU H H 7.32 0.02 1 1095 117 117 GLU HA H 4.17 0.02 1 1096 117 117 GLU HB3 H 2.16 0.02 1 1097 117 117 GLU HG2 H 2.42 0.02 1 1098 117 117 GLU C C 176.1 0.3 1 1099 117 117 GLU CA C 53.6 0.3 1 1100 117 117 GLU CB C 28.0 0.3 1 1101 117 117 GLU CG C 34.3 0.3 1 1102 117 117 GLU N N 119.9 0.3 1 1103 118 118 TRP H H 6.66 0.02 1 1104 118 118 TRP HA H 4.73 0.02 1 1105 118 118 TRP HB3 H 3.19 0.02 1 1106 118 118 TRP HD1 H 7.38 0.02 1 1107 118 118 TRP HE1 H 10.41 0.02 1 1108 118 118 TRP HZ2 H 7.35 0.02 1 1109 118 118 TRP HH2 H 7.09 0.02 1 1110 118 118 TRP C C 177.2 0.3 1 1111 118 118 TRP CA C 58.2 0.3 1 1112 118 118 TRP CB C 31.1 0.3 1 1113 118 118 TRP CD1 C 124.8 0.3 1 1114 118 118 TRP CZ2 C 115.0 0.3 1 1115 118 118 TRP CH2 C 122.1 0.3 1 1116 118 118 TRP N N 119.7 0.3 1 1117 118 118 TRP NE1 N 130.1 0.3 1 1118 119 119 VAL H H 8.41 0.02 1 1119 119 119 VAL HA H 3.31 0.02 1 1120 119 119 VAL HB H 1.92 0.02 1 1121 119 119 VAL HG1 H 1.00 0.02 1 1122 119 119 VAL HG2 H 0.75 0.02 1 1123 119 119 VAL C C 177.2 0.3 1 1124 119 119 VAL CA C 67.3 0.3 1 1125 119 119 VAL CB C 31.3 0.3 1 1126 119 119 VAL CG1 C 24.2 0.3 1 1127 119 119 VAL CG2 C 20.2 0.3 1 1128 119 119 VAL N N 117.4 0.3 1 1129 120 120 ASN H H 7.50 0.02 1 1130 120 120 ASN HA H 4.09 0.02 1 1131 120 120 ASN HB2 H 3.58 0.02 1 1132 120 120 ASN HD22 H 6.40 0.02 1 1133 120 120 ASN C C 177.4 0.3 1 1134 120 120 ASN CA C 55.6 0.3 1 1135 120 120 ASN CB C 35.6 0.3 1 1136 120 120 ASN N N 117.1 0.3 1 1137 120 120 ASN ND2 N 107.8 0.3 1 1138 121 121 MET H H 8.12 0.02 1 1139 121 121 MET HA H 4.14 0.02 1 1140 121 121 MET HB2 H 2.29 0.02 1 1141 121 121 MET HG2 H 3.12 0.02 1 1142 121 121 MET C C 177.8 0.3 1 1143 121 121 MET CA C 60.4 0.3 1 1144 121 121 MET CB C 34.8 0.3 1 1145 121 121 MET CG C 31.1 0.3 1 1146 121 121 MET N N 118.6 0.3 1 1147 122 122 CYS H H 9.23 0.02 1 1148 122 122 CYS HA H 4.38 0.02 1 1149 122 122 CYS HB2 H 2.86 0.02 1 1150 122 122 CYS C C 177.8 0.3 1 1151 122 122 CYS CA C 55.8 0.3 1 1152 122 122 CYS CB C 36.2 0.3 1 1153 122 122 CYS N N 116.9 0.3 1 1154 123 123 ASN H H 8.09 0.02 1 1155 123 123 ASN HA H 4.55 0.02 1 1156 123 123 ASN HB2 H 2.74 0.02 1 1157 123 123 ASN HD21 H 7.48 0.02 1 1158 123 123 ASN HD22 H 6.74 0.02 1 1159 123 123 ASN C C 176.0 0.3 1 1160 123 123 ASN CA C 54.8 0.3 1 1161 123 123 ASN CB C 38.1 0.3 1 1162 123 123 ASN N N 114.6 0.3 1 1163 123 123 ASN ND2 N 112.3 0.3 1 1164 124 124 HIS H H 8.17 0.02 1 1165 124 124 HIS HA H 4.50 0.02 1 1166 124 124 HIS HB3 H 3.25 0.02 1 1167 124 124 HIS C C 175.3 0.3 1 1168 124 124 HIS CA C 57.7 0.3 1 1169 124 124 HIS CB C 30.2 0.3 1 1170 124 124 HIS N N 117.4 0.3 1 1171 125 125 LEU H H 8.03 0.02 1 1172 125 125 LEU HA H 4.47 0.02 1 1173 125 125 LEU HB2 H 1.54 0.02 1 1174 125 125 LEU C C 175.5 0.3 1 1175 125 125 LEU CA C 61.1 0.3 1 1176 125 125 LEU CB C 40.1 0.3 1 1177 125 125 LEU N N 125.5 0.3 1 1178 126 126 PRO HA H 4.15 0.02 1 1179 126 126 PRO HB3 H 2.45 0.02 1 1180 126 126 PRO HG2 H 2.33 0.02 1 1181 126 126 PRO HD2 H 3.86 0.02 1 1182 126 126 PRO C C 174.3 0.3 1 1183 126 126 PRO CA C 64.2 0.3 1 1184 126 126 PRO CB C 30.8 0.3 1 1185 126 126 PRO CG C 28.9 0.3 1 1186 126 126 PRO CD C 50.9 0.3 1 1187 127 127 ASP H H 7.72 0.02 1 1188 127 127 ASP HA H 4.26 0.02 1 1189 127 127 ASP HB2 H 2.51 0.02 1 1190 127 127 ASP C C 178.2 0.3 1 1191 127 127 ASP CA C 55.7 0.3 1 1192 127 127 ASP CB C 39.1 0.3 1 1193 127 127 ASP N N 117.6 0.3 1 1194 128 128 PHE H H 7.64 0.02 1 1195 128 128 PHE HA H 4.48 0.02 1 1196 128 128 PHE HB3 H 3.11 0.02 1 1197 128 128 PHE HD1 H 6.72 0.02 1 1198 128 128 PHE C C 174.8 0.3 1 1199 128 128 PHE CA C 58.3 0.3 1 1200 128 128 PHE CB C 38.2 0.3 1 1201 128 128 PHE CD2 C 129.0 0.3 1 1202 128 128 PHE N N 119.5 0.3 1 1203 129 129 VAL H H 6.90 0.02 1 1204 129 129 VAL HA H 4.70 0.02 1 1205 129 129 VAL HB H 2.46 0.02 1 1206 129 129 VAL HG2 H 0.79 0.02 1 1207 129 129 VAL C C 173.5 0.3 1 1208 129 129 VAL CA C 60.0 0.3 1 1209 129 129 VAL CB C 32.3 0.3 1 1210 129 129 VAL CG1 C 22.6 0.3 1 1211 129 129 VAL CG2 C 17.3 0.3 1 1212 129 129 VAL N N 109.6 0.3 1 1213 130 130 ASN H H 8.07 0.02 1 1214 130 130 ASN HA H 5.32 0.02 1 1215 130 130 ASN HB2 H 2.79 0.02 1 1216 130 130 ASN HD21 H 7.61 0.02 1 1217 130 130 ASN HD22 H 6.95 0.02 1 1218 130 130 ASN C C 175.7 0.3 1 1219 130 130 ASN CA C 52.2 0.3 1 1220 130 130 ASN CB C 40.7 0.3 1 1221 130 130 ASN N N 118.5 0.3 1 1222 130 130 ASN ND2 N 113.3 0.3 1 1223 131 131 SER H H 8.80 0.02 1 1224 131 131 SER HA H 4.66 0.02 1 1225 131 131 SER HB2 H 3.77 0.02 2 1226 131 131 SER HB3 H 3.71 0.02 2 1227 131 131 SER C C 175.5 0.3 1 1228 131 131 SER CA C 57.0 0.3 1 1229 131 131 SER CB C 64.4 0.3 1 1230 131 131 SER N N 114.3 0.3 1 1231 132 132 ASN H H 9.61 0.02 1 1232 132 132 ASN HA H 4.45 0.02 1 1233 132 132 ASN HB2 H 3.11 0.02 2 1234 132 132 ASN HB3 H 2.77 0.02 2 1235 132 132 ASN HD21 H 7.10 0.02 1 1236 132 132 ASN HD22 H 6.94 0.02 1 1237 132 132 ASN C C 175.3 0.3 1 1238 132 132 ASN CA C 54.3 0.3 1 1239 132 132 ASN CB C 37.9 0.3 1 1240 132 132 ASN N N 127.8 0.3 1 1241 132 132 ASN ND2 N 111.2 0.3 1 1242 133 133 GLY H H 8.68 0.02 1 1243 133 133 GLY HA2 H 4.22 0.02 2 1244 133 133 GLY HA3 H 3.65 0.02 2 1245 133 133 GLY C C 173.6 0.3 1 1246 133 133 GLY CA C 45.3 0.3 1 1247 133 133 GLY N N 102.7 0.3 1 1248 134 134 VAL H H 7.65 0.02 1 1249 134 134 VAL HA H 4.65 0.02 1 1250 134 134 VAL HB H 2.18 0.02 1 1251 134 134 VAL HG2 H 0.99 0.02 1 1252 134 134 VAL C C 173.4 0.3 1 1253 134 134 VAL CA C 59.0 0.3 1 1254 134 134 VAL CB C 34.3 0.3 1 1255 134 134 VAL CG2 C 21.0 0.3 1 1256 134 134 VAL N N 120.3 0.3 1 1257 135 135 PRO HA H 4.79 0.02 1 1258 135 135 PRO HB3 H 2.09 0.02 1 1259 135 135 PRO HG2 H 1.69 0.02 1 1260 135 135 PRO HD2 H 3.77 0.02 1 1261 135 135 PRO C C 177.2 0.3 1 1262 135 135 PRO CA C 62.3 0.3 1 1263 135 135 PRO CB C 31.8 0.3 1 1264 135 135 PRO CG C 26.7 0.3 1 1265 135 135 PRO CD C 50.8 0.3 1 1266 136 136 LEU H H 8.45 0.02 1 1267 136 136 LEU HA H 4.78 0.02 1 1268 136 136 LEU HB2 H 1.53 0.02 1 1269 136 136 LEU HG H 1.41 0.02 1 1270 136 136 LEU HD2 H 0.79 0.02 1 1271 136 136 LEU C C 177.7 0.3 1 1272 136 136 LEU CA C 53.1 0.3 1 1273 136 136 LEU CB C 43.6 0.3 1 1274 136 136 LEU CG C 25.7 0.3 1 1275 136 136 LEU CD2 C 23.5 0.3 1 1276 136 136 LEU N N 123.9 0.3 1 1277 137 137 ARG H H 9.10 0.02 1 1278 137 137 ARG HA H 3.89 0.02 1 1279 137 137 ARG HB3 H 1.77 0.02 1 1280 137 137 ARG HG2 H 1.58 0.02 1 1281 137 137 ARG HD2 H 3.20 0.02 2 1282 137 137 ARG HD3 H 3.23 0.02 2 1283 137 137 ARG HE H 7.69 0.02 1 1284 137 137 ARG C C 178.2 0.3 1 1285 137 137 ARG CA C 59.8 0.3 1 1286 137 137 ARG CB C 29.7 0.3 1 1287 137 137 ARG CG C 27.1 0.3 1 1288 137 137 ARG CD C 43.2 0.3 1 1289 137 137 ARG N N 127.8 0.3 1 1290 137 137 ARG NE N 84.1 0.3 1 1291 138 138 GLY H H 8.84 0.02 1 1292 138 138 GLY HA2 H 3.66 0.02 2 1293 138 138 GLY HA3 H 3.32 0.02 2 1294 138 138 GLY C C 177.1 0.3 1 1295 138 138 GLY CA C 46.5 0.3 1 1296 138 138 GLY N N 103.9 0.3 1 1297 139 139 LEU H H 6.80 0.02 1 1298 139 139 LEU HA H 4.45 0.02 1 1299 139 139 LEU HB2 H 2.05 0.02 1 1300 139 139 LEU HG H 1.08 0.02 1 1301 139 139 LEU HD2 H 0.86 0.02 1 1302 139 139 LEU C C 177.9 0.3 1 1303 139 139 LEU CA C 57.0 0.3 1 1304 139 139 LEU CB C 41.0 0.3 1 1305 139 139 LEU CG C 25.6 0.3 1 1306 139 139 LEU CD2 C 25.6 0.3 1 1307 139 139 LEU N N 118.0 0.3 1 1308 140 140 LYS H H 8.03 0.02 1 1309 140 140 LYS HA H 3.94 0.02 1 1310 140 140 LYS HB3 H 1.96 0.02 1 1311 140 140 LYS HG2 H 1.43 0.02 1 1312 140 140 LYS HD2 H 1.65 0.02 1 1313 140 140 LYS HE2 H 2.87 0.02 1 1314 140 140 LYS C C 179.6 0.3 1 1315 140 140 LYS CA C 60.4 0.3 1 1316 140 140 LYS CB C 32.0 0.3 1 1317 140 140 LYS CG C 25.1 0.3 1 1318 140 140 LYS CD C 29.6 0.3 1 1319 140 140 LYS CE C 42.0 0.3 1 1320 140 140 LYS N N 121.5 0.3 1 1321 141 141 ILE H H 7.97 0.02 1 1322 141 141 ILE HA H 3.67 0.02 1 1323 141 141 ILE HB H 1.81 0.02 1 1324 141 141 ILE HG13 H 1.19 0.02 1 1325 141 141 ILE HG2 H 0.92 0.02 1 1326 141 141 ILE HD1 H 0.83 0.02 1 1327 141 141 ILE C C 178.2 0.3 1 1328 141 141 ILE CA C 64.2 0.3 1 1329 141 141 ILE CB C 38.3 0.3 1 1330 141 141 ILE CG1 C 29.0 0.3 1 1331 141 141 ILE CG2 C 16.9 0.3 1 1332 141 141 ILE CD1 C 13.0 0.3 1 1333 141 141 ILE N N 118.4 0.3 1 1334 142 142 ARG H H 7.52 0.02 1 1335 142 142 ARG HA H 4.04 0.02 1 1336 142 142 ARG HB3 H 1.94 0.02 1 1337 142 142 ARG HG2 H 1.56 0.02 1 1338 142 142 ARG HD2 H 3.24 0.02 1 1339 142 142 ARG HE H 7.45 0.02 1 1340 142 142 ARG C C 177.8 0.3 1 1341 142 142 ARG CA C 59.7 0.3 1 1342 142 142 ARG CB C 30.3 0.3 1 1343 142 142 ARG CG C 26.5 0.3 1 1344 142 142 ARG CD C 43.8 0.3 1 1345 142 142 ARG N N 120.8 0.3 1 1346 142 142 ARG NE N 84.7 0.3 1 1347 143 143 ARG H H 9.10 0.02 1 1348 143 143 ARG HE H 7.29 0.02 1 1349 143 143 ARG C C 179.3 0.3 1 1350 143 143 ARG CA C 57.9 0.3 1 1351 143 143 ARG CB C 33.8 0.3 1 1352 143 143 ARG N N 116.3 0.3 1 1353 143 143 ARG NE N 84.6 0.3 1 1354 146 146 GLU HA H 3.80 0.02 1 1355 146 146 GLU HB3 H 2.11 0.02 1 1356 146 146 GLU HG2 H 2.48 0.02 1 1357 146 146 GLU C C 178.0 0.3 1 1358 146 146 GLU CA C 59.0 0.3 1 1359 146 146 GLU CB C 29.8 0.3 1 1360 146 146 GLU CG C 37.7 0.3 1 1361 147 147 ARG H H 8.98 0.02 1 1362 147 147 ARG HA H 3.75 0.02 1 1363 147 147 ARG HB3 H 2.25 0.02 1 1364 147 147 ARG HG2 H 1.62 0.02 1 1365 147 147 ARG HD2 H 3.53 0.02 1 1366 147 147 ARG HE H 8.36 0.02 1 1367 147 147 ARG C C 177.2 0.3 1 1368 147 147 ARG CA C 60.6 0.3 1 1369 147 147 ARG CB C 30.5 0.3 1 1370 147 147 ARG CG C 27.3 0.3 1 1371 147 147 ARG CD C 43.4 0.3 1 1372 147 147 ARG N N 122.5 0.3 1 1373 147 147 ARG NE N 83.6 0.3 1 1374 148 148 GLN H H 8.24 0.02 1 1375 148 148 GLN HA H 3.83 0.02 1 1376 148 148 GLN HB3 H 2.33 0.02 1 1377 148 148 GLN HG2 H 2.55 0.02 1 1378 148 148 GLN HE21 H 7.65 0.02 1 1379 148 148 GLN HE22 H 6.87 0.02 1 1380 148 148 GLN C C 179.6 0.3 1 1381 148 148 GLN CA C 58.7 0.3 1 1382 148 148 GLN CB C 27.9 0.3 1 1383 148 148 GLN CG C 33.6 0.3 1 1384 148 148 GLN N N 116.0 0.3 1 1385 148 148 GLN NE2 N 112.8 0.3 1 1386 149 149 LEU H H 7.67 0.02 1 1387 149 149 LEU C C 178.0 0.3 1 1388 149 149 LEU CA C 59.0 0.3 1 1389 149 149 LEU CB C 40.3 0.3 1 1390 149 149 LEU N N 121.2 0.3 1 1391 150 150 CYS H H 8.75 0.02 1 1392 150 150 CYS HA H 3.59 0.02 1 1393 150 150 CYS HB2 H 2.74 0.02 1 1394 150 150 CYS C C 173.8 0.3 1 1395 150 150 CYS CA C 60.2 0.3 1 1396 150 150 CYS CB C 35.7 0.3 1 1397 150 150 CYS N N 118.8 0.3 1 1398 151 151 LEU H H 7.50 0.02 1 1399 151 151 LEU HA H 3.96 0.02 1 1400 151 151 LEU HB2 H 1.72 0.02 1 1401 151 151 LEU C C 178.9 0.3 1 1402 151 151 LEU CA C 55.4 0.3 1 1403 151 151 LEU CB C 43.8 0.3 1 1404 151 151 LEU CG C 26.2 0.3 1 1405 151 151 LEU N N 110.9 0.3 1 1406 152 152 THR H H 8.11 0.02 1 1407 152 152 THR HA H 3.96 0.02 1 1408 152 152 THR HB H 4.55 0.02 1 1409 152 152 THR HG2 H 1.17 0.02 1 1410 152 152 THR C C 176.2 0.3 1 1411 152 152 THR CA C 66.7 0.3 1 1412 152 152 THR CB C 68.1 0.3 1 1413 152 152 THR CG2 C 20.2 0.3 1 1414 152 152 THR N N 119.3 0.3 1 1415 153 153 GLY H H 9.50 0.02 1 1416 153 153 GLY HA2 H 3.92 0.02 2 1417 153 153 GLY HA3 H 3.88 0.02 2 1418 153 153 GLY C C 174.0 0.3 1 1419 153 153 GLY CA C 45.4 0.3 1 1420 153 153 GLY N N 119.8 0.3 1 1421 154 154 LEU H H 8.11 0.02 1 1422 154 154 LEU HA H 4.57 0.02 1 1423 154 154 LEU HB2 H 1.84 0.02 1 1424 154 154 LEU HG H 1.55 0.02 1 1425 154 154 LEU C C 177.1 0.3 1 1426 154 154 LEU CA C 55.1 0.3 1 1427 154 154 LEU CB C 43.2 0.3 1 1428 154 154 LEU CG C 27.0 0.3 1 1429 154 154 LEU N N 119.8 0.3 1 1430 155 155 VAL H H 7.90 0.02 1 1431 155 155 VAL HA H 4.28 0.02 1 1432 155 155 VAL HB H 2.11 0.02 1 1433 155 155 VAL HG2 H 0.93 0.02 1 1434 155 155 VAL C C 175.3 0.3 1 1435 155 155 VAL CA C 61.2 0.3 1 1436 155 155 VAL CB C 33.5 0.3 1 1437 155 155 VAL CG1 C 21.5 0.3 1 1438 155 155 VAL CG2 C 20.5 0.3 1 1439 155 155 VAL N N 117.4 0.3 1 1440 156 156 ASN H H 8.75 0.02 1 1441 156 156 ASN HA H 4.74 0.02 1 1442 156 156 ASN HB2 H 2.80 0.02 2 1443 156 156 ASN HB3 H 2.69 0.02 2 1444 156 156 ASN HD21 H 7.35 0.02 1 1445 156 156 ASN HD22 H 6.55 0.02 1 1446 156 156 ASN C C 174.8 0.3 1 1447 156 156 ASN CA C 53.0 0.3 1 1448 156 156 ASN CB C 38.9 0.3 1 1449 156 156 ASN N N 123.5 0.3 1 1450 156 156 ASN ND2 N 110.7 0.3 1 1451 157 157 GLU H H 8.54 0.02 1 1452 157 157 GLU HA H 4.22 0.02 1 1453 157 157 GLU HB3 H 2.19 0.02 1 1454 157 157 GLU HG2 H 1.92 0.02 2 1455 157 157 GLU HG3 H 1.80 0.02 2 1456 157 157 GLU C C 176.0 0.3 1 1457 157 157 GLU CA C 56.4 0.3 1 1458 157 157 GLU CB C 30.2 0.3 1 1459 157 157 GLU N N 122.1 0.3 1 stop_ save_