data_6442 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N sequence-specific resonance assignment and secondary structure of Plasmodium falciparum thioredoxin ; _BMRB_accession_number 6442 _BMRB_flat_file_name bmr6442.str _Entry_type original _Submission_date 2004-12-22 _Accession_date 2004-12-22 _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 Munte Claudia E. . 2 Schirmer Heiner R. . 3 Kalbitzer Hans R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 619 "13C chemical shifts" 409 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-23 original author . stop_ _Original_release_date 2007-03-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N Sequence-specific Resonance Assignment and Secondary Structure of Plasmodium falciparum Thioredoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16211497 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munte Claudia E. . 2 Becker Katja . . 3 Schirmer Rolf H. . 4 Kalbitzer Hans R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 340 _Page_last 340 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PfTrx _Abbreviation_common PfTrx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PfTrx $thioredoxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PfTrx _Abbreviation_common PfTrx _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; SVKIVTSQSEFDSIISQNEL VIVDFFAEWCGPCKRIAPFY EECSKTYTKMVFIKVDVDEV SEVTEKENITSMPTFKVYKN GSSVDTLLGANDSALKQLIE KYAA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 LYS 4 ILE 5 VAL 6 THR 7 SER 8 GLN 9 SER 10 GLU 11 PHE 12 ASP 13 SER 14 ILE 15 ILE 16 SER 17 GLN 18 ASN 19 GLU 20 LEU 21 VAL 22 ILE 23 VAL 24 ASP 25 PHE 26 PHE 27 ALA 28 GLU 29 TRP 30 CYS 31 GLY 32 PRO 33 CYS 34 LYS 35 ARG 36 ILE 37 ALA 38 PRO 39 PHE 40 TYR 41 GLU 42 GLU 43 CYS 44 SER 45 LYS 46 THR 47 TYR 48 THR 49 LYS 50 MET 51 VAL 52 PHE 53 ILE 54 LYS 55 VAL 56 ASP 57 VAL 58 ASP 59 GLU 60 VAL 61 SER 62 GLU 63 VAL 64 THR 65 GLU 66 LYS 67 GLU 68 ASN 69 ILE 70 THR 71 SER 72 MET 73 PRO 74 THR 75 PHE 76 LYS 77 VAL 78 TYR 79 LYS 80 ASN 81 GLY 82 SER 83 SER 84 VAL 85 ASP 86 THR 87 LEU 88 LEU 89 GLY 90 ALA 91 ASN 92 ASP 93 SER 94 ALA 95 LEU 96 LYS 97 GLN 98 LEU 99 ILE 100 GLU 101 LYS 102 TYR 103 ALA 104 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 16147 Trx 100.00 115 100.00 100.00 7.13e-69 PDB 1SYR "Initial Structural Analysis Of Plasmodium Falciparum Thioredoxin" 99.04 112 99.03 100.00 4.83e-68 PDB 4J56 "Structure Of Plasmodium Falciparum Thioredoxin Reductase-thioredoxin Complex" 100.00 114 98.08 99.04 3.01e-67 PDB 4J57 "Structure Of Plasmodium Falciparum Thioredoxin Reductase-thioredoxin Complex" 100.00 114 98.08 99.04 3.01e-67 EMBL CAB90828 "thioredoxin [Plasmodium falciparum 3D7]" 99.04 104 99.03 100.00 3.02e-67 EMBL CDO67036 "thioredoxin 1 [Plasmodium reichenowi]" 99.04 104 99.03 100.00 3.02e-67 GB AAF34541 "thioredoxin 1 [Plasmodium falciparum]" 99.04 104 99.03 99.03 1.95e-66 GB AAN37158 "thioredoxin, putative [Plasmodium falciparum 3D7]" 99.04 104 99.03 100.00 3.02e-67 GB ETW15871 "thioredoxin [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 99.04 104 99.03 100.00 3.02e-67 GB ETW28975 "thioredoxin [Plasmodium falciparum FCH/4]" 99.04 104 99.03 100.00 3.02e-67 GB ETW33689 "thioredoxin [Plasmodium falciparum Tanzania (2000708)]" 99.04 104 99.03 100.00 3.02e-67 REF XP_001348719 "thioredoxin, putative [Plasmodium falciparum 3D7]" 99.04 104 99.03 100.00 3.02e-67 SP Q7KQL8 "RecName: Full=Thioredoxin; Short=Trx [Plasmodium falciparum 3D7]" 99.04 104 99.03 100.00 3.02e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $thioredoxin 'Plasmodium falciparum' 5833 Eukaryota . Plasmodium falciparum 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 $thioredoxin 'recombinant technology' . . . . . 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 $thioredoxin . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PfTrx _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 SER H H 8.26 0.02 1 2 . 1 SER HA H 4.47 0.02 1 3 . 1 SER HB2 H 3.77 0.02 1 4 . 1 SER HB3 H 3.77 0.02 1 5 . 1 SER C C 174 0.05 1 6 . 1 SER CA C 58.08 0.05 1 7 . 1 SER CB C 64.09 0.05 1 8 . 1 SER N N 115.2 0.1 1 9 . 2 VAL H H 8.24 0.02 1 10 . 2 VAL HA H 4.18 0.02 1 11 . 2 VAL HB H 2.01 0.02 1 12 . 2 VAL HG1 H 0.92 0.02 1 13 . 2 VAL HG2 H 0.86 0.02 1 14 . 2 VAL C C 175.8 0.05 1 15 . 2 VAL CA C 61.91 0.05 1 16 . 2 VAL CB C 32.38 0.05 1 17 . 2 VAL CG1 C 21.44 0.05 1 18 . 2 VAL CG2 C 20.62 0.05 1 19 . 2 VAL N N 122.4 0.1 1 20 . 3 LYS H H 8.51 0.02 1 21 . 3 LYS HA H 4.34 0.02 1 22 . 3 LYS HB2 H 1.8 0.02 1 23 . 3 LYS HB3 H 1.73 0.02 1 24 . 3 LYS HG2 H 1.26 0.02 1 25 . 3 LYS HG3 H 1.32 0.02 1 26 . 3 LYS HD2 H 1.54 0.02 1 27 . 3 LYS HD3 H 1.54 0.02 1 28 . 3 LYS HE2 H 2.89 0.02 1 29 . 3 LYS HE3 H 2.89 0.02 1 30 . 3 LYS C C 175.1 0.05 1 31 . 3 LYS CA C 55.34 0.05 1 32 . 3 LYS CB C 33.74 0.05 1 33 . 3 LYS CG C 24.45 0.05 1 34 . 3 LYS CD C 28.55 0.05 1 35 . 3 LYS CE C 41.67 0.05 1 36 . 3 LYS N N 129.6 0.1 1 37 . 4 ILE H H 8.58 0.02 1 38 . 4 ILE HA H 4.55 0.02 1 39 . 4 ILE HB H 1.73 0.02 1 40 . 4 ILE HG12 H 1.65 0.02 1 41 . 4 ILE HG13 H 0.93 0.02 2 42 . 4 ILE HG2 H 0.93 0.02 1 43 . 4 ILE HD1 H 0.93 0.02 1 44 . 4 ILE C C 175.9 0.05 1 45 . 4 ILE CA C 60.54 0.05 1 46 . 4 ILE CB C 38.39 0.05 1 47 . 4 ILE CG1 C 28.55 0.05 1 48 . 4 ILE CG2 C 17.61 0.05 1 49 . 4 ILE CD1 C 13.51 0.05 1 50 . 4 ILE N N 126.3 0.1 1 51 . 5 VAL H H 8.41 0.02 1 52 . 5 VAL HA H 4.39 0.02 1 53 . 5 VAL HB H 2.04 0.02 1 54 . 5 VAL HG1 H 1.11 0.02 1 55 . 5 VAL HG2 H 0.97 0.02 1 56 . 5 VAL C C 176.5 0.05 1 57 . 5 VAL CA C 61.36 0.05 1 58 . 5 VAL CB C 33.2 0.05 1 59 . 5 VAL CG1 C 22.26 0.05 1 60 . 5 VAL CG2 C 23.08 0.05 1 61 . 5 VAL N N 127.8 0.1 1 62 . 6 THR H H 8.69 0.02 1 63 . 6 THR HA H 4.49 0.02 1 64 . 6 THR HB H 4.6 0.02 1 65 . 6 THR HG2 H 1.18 0.02 1 66 . 6 THR C C 173.7 0.05 1 67 . 6 THR CA C 61.63 0.05 1 68 . 6 THR CB C 69.83 0.05 1 69 . 6 THR CG2 C 21.44 0.05 1 70 . 6 THR N N 112.4 0.1 1 71 . 7 SER H H 7.49 0.02 1 72 . 7 SER HA H 4.83 0.02 1 73 . 7 SER HB2 H 4.21 0.02 1 74 . 7 SER HB3 H 4.05 0.02 1 75 . 7 SER C C 173.7 0.05 1 76 . 7 SER CA C 57.26 0.05 1 77 . 7 SER CB C 66.55 0.05 1 78 . 7 SER N N 112.6 0.1 1 79 . 8 GLN H H 9.48 0.02 1 80 . 8 GLN HA H 3.78 0.02 1 81 . 8 GLN HB2 H 2.1 0.02 1 82 . 8 GLN HB3 H 1.92 0.02 1 83 . 8 GLN HG2 H 2.36 0.02 1 84 . 8 GLN HG3 H 2.17 0.02 1 85 . 8 GLN HE21 H 7.87 0.02 1 86 . 8 GLN HE22 H 6.61 0.02 1 87 . 8 GLN C C 177 0.05 1 88 . 8 GLN CA C 58.62 0.05 1 89 . 8 GLN CB C 28.27 0.05 1 90 . 8 GLN CG C 33.2 0.05 1 91 . 8 GLN N N 123.3 0.1 1 92 . 8 GLN NE2 N 112.2 0.1 1 93 . 9 SER H H 8.71 0.02 1 94 . 9 SER HA H 4.25 0.02 1 95 . 9 SER HB2 H 3.91 0.02 1 96 . 9 SER HB3 H 3.87 0.02 1 97 . 9 SER CA C 61.36 0.05 1 98 . 9 SER CB C 62.18 0.05 1 99 . 9 SER N N 114 0.1 1 100 . 10 GLU H H 7.87 0.02 1 101 . 10 GLU C C 177.7 0.05 1 102 . 10 GLU N N 123.5 0.1 1 103 . 11 PHE H H 7.93 0.02 1 104 . 11 PHE HA H 3.67 0.02 1 105 . 11 PHE HB2 H 3.39 0.02 1 106 . 11 PHE HB3 H 2.91 0.02 1 107 . 11 PHE HD1 H 7.51 0.02 1 108 . 11 PHE HD2 H 7.51 0.02 1 109 . 11 PHE HE1 H 7.32 0.02 1 110 . 11 PHE HE2 H 7.32 0.02 1 111 . 11 PHE HZ H 7.09 0.02 1 112 . 11 PHE C C 175.5 0.05 1 113 . 11 PHE CA C 62.45 0.05 1 114 . 11 PHE CB C 39.21 0.05 1 115 . 11 PHE N N 120.5 0.1 1 116 . 12 ASP H H 8.85 0.02 1 117 . 12 ASP HA H 4.18 0.02 1 118 . 12 ASP HB2 H 2.69 0.02 1 119 . 12 ASP HB3 H 2.62 0.02 1 120 . 12 ASP C C 179.8 0.05 1 121 . 12 ASP CA C 56.71 0.05 1 122 . 12 ASP CB C 40.03 0.05 1 123 . 12 ASP N N 117.2 0.1 1 124 . 13 SER H H 7.94 0.02 1 125 . 13 SER HA H 4.11 0.02 1 126 . 13 SER HB2 H 3.97 0.02 1 127 . 13 SER HB3 H 3.91 0.02 1 128 . 13 SER C C 175.7 0.05 1 129 . 13 SER CA C 61.36 0.05 1 130 . 13 SER CB C 62.45 0.05 1 131 . 13 SER N N 116.2 0.1 1 132 . 14 ILE H H 7.96 0.02 1 133 . 14 ILE HA H 3.52 0.02 1 134 . 14 ILE HB H 1.65 0.02 1 135 . 14 ILE HG12 H 1.06 0.02 1 136 . 14 ILE HG13 H 1.06 0.02 1 137 . 14 ILE HG2 H 0.68 0.02 1 138 . 14 ILE HD1 H 0.74 0.02 1 139 . 14 ILE CA C 64.64 0.05 1 140 . 14 ILE CB C 37.3 0.05 1 141 . 14 ILE CG1 C 28.82 0.05 1 142 . 14 ILE CG2 C 17.34 0.05 1 143 . 14 ILE CD1 C 13.78 0.05 1 144 . 14 ILE N N 121.5 0.1 1 145 . 15 ILE H H 7.66 0.02 1 146 . 15 ILE HA H 3.59 0.02 1 147 . 15 ILE HB H 1.46 0.02 1 148 . 15 ILE HG12 H 0.52 0.02 1 149 . 15 ILE HG13 H 0.47 0.02 1 150 . 15 ILE HG2 H 0.21 0.02 1 151 . 15 ILE HD1 H -0.35 0.02 1 152 . 15 ILE C C 177 0.05 1 153 . 15 ILE CA C 63.55 0.05 1 154 . 15 ILE CB C 36.75 0.05 1 155 . 15 ILE CG1 C 27.73 0.05 1 156 . 15 ILE CG2 C 17.61 0.05 1 157 . 15 ILE CD1 C 11.32 0.05 1 158 . 15 ILE N N 117 0.1 1 159 . 16 SER H H 7.65 0.02 1 160 . 16 SER HA H 4.27 0.02 1 161 . 16 SER HB2 H 3.97 0.02 1 162 . 16 SER HB3 H 3.93 0.02 1 163 . 16 SER C C 176.5 0.05 1 164 . 16 SER CA C 59.99 0.05 1 165 . 16 SER CB C 63.55 0.05 1 166 . 16 SER N N 111.2 0.1 1 167 . 17 GLN H H 7.43 0.02 1 168 . 17 GLN HA H 4.38 0.02 1 169 . 17 GLN HB2 H 2.19 0.02 1 170 . 17 GLN HB3 H 1.88 0.02 1 171 . 17 GLN HG2 H 2.53 0.02 1 172 . 17 GLN HG3 H 2.34 0.02 1 173 . 17 GLN HE21 H 7.34 0.02 1 174 . 17 GLN HE22 H 6.77 0.02 1 175 . 17 GLN C C 175 0.05 1 176 . 17 GLN CA C 55.89 0.05 1 177 . 17 GLN CB C 29.92 0.05 1 178 . 17 GLN CG C 34.29 0.05 1 179 . 17 GLN N N 117 0.1 1 180 . 17 GLN NE2 N 111.3 0.1 1 181 . 18 ASN H H 7.04 0.02 1 182 . 18 ASN HA H 4.98 0.02 1 183 . 18 ASN HB2 H 2.38 0.02 1 184 . 18 ASN HB3 H 2.32 0.02 1 185 . 18 ASN HD21 H 8.64 0.02 1 186 . 18 ASN HD22 H 7.62 0.02 1 187 . 18 ASN C C 173.6 0.05 1 188 . 18 ASN CA C 52.06 0.05 1 189 . 18 ASN CB C 42.49 0.05 1 190 . 18 ASN N N 116.2 0.1 1 191 . 18 ASN ND2 N 118.9 0.1 1 192 . 19 GLU H H 9.01 0.02 1 193 . 19 GLU HA H 4 0.02 1 194 . 19 GLU HB2 H 2.17 0.02 1 195 . 19 GLU HB3 H 2.09 0.02 1 196 . 19 GLU HG2 H 2.45 0.02 1 197 . 19 GLU HG3 H 2.3 0.02 1 198 . 19 GLU C C 176.1 0.05 1 199 . 19 GLU CA C 59.99 0.05 1 200 . 19 GLU CB C 29.92 0.05 1 201 . 19 GLU CG C 35.93 0.05 1 202 . 19 GLU N N 122.9 0.1 1 203 . 20 LEU H H 8.34 0.02 1 204 . 20 LEU HA H 5.44 0.02 1 205 . 20 LEU HB2 H 1.65 0.02 1 206 . 20 LEU HB3 H 1.65 0.02 1 207 . 20 LEU HG H 1.44 0.02 1 208 . 20 LEU HD1 H 0.93 0.02 1 209 . 20 LEU HD2 H 0.89 0.02 1 210 . 20 LEU C C 175.4 0.05 1 211 . 20 LEU CA C 53.7 0.05 1 212 . 20 LEU CB C 45.5 0.05 1 213 . 20 LEU CG C 27.45 0.05 1 214 . 20 LEU CD1 C 24.72 0.05 1 215 . 20 LEU CD2 C 24.72 0.05 1 216 . 20 LEU N N 118.7 0.1 1 217 . 21 VAL H H 8.99 0.02 1 218 . 21 VAL HA H 5.04 0.02 1 219 . 21 VAL HB H 1.73 0.02 1 220 . 21 VAL HG1 H 0.71 0.02 1 221 . 21 VAL HG2 H 0.61 0.02 1 222 . 21 VAL C C 173.2 0.05 1 223 . 21 VAL CA C 59.72 0.05 1 224 . 21 VAL CB C 37.02 0.05 1 225 . 21 VAL CG1 C 22.53 0.05 1 226 . 21 VAL CG2 C 21.44 0.05 1 227 . 21 VAL N N 127.3 0.1 1 228 . 22 ILE H H 9.34 0.02 1 229 . 22 ILE HA H 5.49 0.02 1 230 . 22 ILE HB H 1.55 0.02 1 231 . 22 ILE HG12 H 1.41 0.02 1 232 . 22 ILE HG13 H 1.55 0.02 1 233 . 22 ILE HG2 H 0.13 0.02 1 234 . 22 ILE HD1 H 0.63 0.02 1 235 . 22 ILE C C 171.7 0.05 1 236 . 22 ILE CA C 58.35 0.05 1 237 . 22 ILE CB C 41.13 0.05 1 238 . 22 ILE CG1 C 28.27 0.05 1 239 . 22 ILE CG2 C 14.06 0.05 1 240 . 22 ILE CD1 C 14.6 0.05 1 241 . 22 ILE N N 126.5 0.1 1 242 . 23 VAL H H 8.84 0.02 1 243 . 23 VAL HA H 4.38 0.02 1 244 . 23 VAL HB H 1.92 0.02 1 245 . 23 VAL HG1 H 0.76 0.02 1 246 . 23 VAL HG2 H -0.03 0.02 1 247 . 23 VAL C C 174.1 0.05 1 248 . 23 VAL CA C 59.99 0.05 1 249 . 23 VAL CB C 35.11 0.05 1 250 . 23 VAL CG1 C 21.44 0.05 1 251 . 23 VAL CG2 C 20.62 0.05 1 252 . 23 VAL N N 124.2 0.1 1 253 . 24 ASP H H 7.47 0.02 1 254 . 24 ASP HA H 4.43 0.02 1 255 . 24 ASP HB2 H 2.52 0.02 1 256 . 24 ASP HB3 H 1.73 0.02 1 257 . 24 ASP C C 174.9 0.05 1 258 . 24 ASP CA C 50.42 0.05 1 259 . 24 ASP CB C 39.21 0.05 1 260 . 24 ASP N N 123.1 0.1 1 261 . 25 PHE H H 9.1 0.02 1 262 . 25 PHE HA H 5.11 0.02 1 263 . 25 PHE HB2 H 3.14 0.02 1 264 . 25 PHE HB3 H 2.52 0.02 1 265 . 25 PHE HD1 H 7.04 0.02 1 266 . 25 PHE HD2 H 7.04 0.02 1 267 . 25 PHE HE1 H 7.04 0.02 1 268 . 25 PHE HE2 H 7.04 0.02 1 269 . 25 PHE HZ H 7 0.02 1 270 . 25 PHE C C 173.2 0.05 1 271 . 25 PHE CA C 57.26 0.05 1 272 . 25 PHE CB C 38.39 0.05 1 273 . 25 PHE N N 126.6 0.1 1 274 . 26 PHE H H 8.75 0.02 1 275 . 26 PHE HA H 5.11 0.02 1 276 . 26 PHE HB2 H 2.91 0.02 1 277 . 26 PHE HB3 H 2.66 0.02 1 278 . 26 PHE C C 170.8 0.05 1 279 . 26 PHE CA C 54.25 0.05 1 280 . 26 PHE CB C 43.31 0.05 1 281 . 26 PHE N N 121.1 0.1 1 282 . 27 ALA H H 7.26 0.02 1 283 . 27 ALA HA H 4.43 0.02 1 284 . 27 ALA HB H 0.25 0.02 1 285 . 27 ALA C C 178.5 0.05 1 286 . 27 ALA CA C 49.6 0.05 1 287 . 27 ALA CB C 21.71 0.05 1 288 . 27 ALA N N 120.3 0.1 1 289 . 28 GLU H H 9.61 0.02 1 290 . 28 GLU HA H 4.08 0.02 1 291 . 28 GLU HB2 H 2.11 0.02 1 292 . 28 GLU HB3 H 2.11 0.02 1 293 . 28 GLU HG2 H 2.38 0.02 1 294 . 28 GLU HG3 H 2.02 0.02 1 295 . 28 GLU C C 176.1 0.05 1 296 . 28 GLU CA C 58.08 0.05 1 297 . 28 GLU CB C 29.64 0.05 1 298 . 28 GLU CG C 35.11 0.05 1 299 . 28 GLU N N 124.9 0.1 1 300 . 29 TRP H H 6.54 0.02 1 301 . 29 TRP HA H 4.47 0.02 1 302 . 29 TRP HB2 H 3.61 0.02 1 303 . 29 TRP HB3 H 3.13 0.02 1 304 . 29 TRP HD1 H 7.35 0.02 1 305 . 29 TRP HE1 H 11.16 0.02 1 306 . 29 TRP HE3 H 7.4 0.02 1 307 . 29 TRP HZ2 H 7.45 0.02 1 308 . 29 TRP HZ3 H 7.39 0.02 1 309 . 29 TRP HH2 H 7.13 0.02 1 310 . 29 TRP C C 175.8 0.05 1 311 . 29 TRP CA C 53.43 0.05 1 312 . 29 TRP CB C 28.82 0.05 1 313 . 29 TRP N N 110.3 0.1 1 314 . 29 TRP NE1 N 134.8 0.1 1 315 . 30 CYS H H 6.54 0.02 1 316 . 30 CYS HA H 4.37 0.02 1 317 . 30 CYS HB2 H 2.48 0.02 1 318 . 30 CYS HB3 H 1.54 0.02 1 319 . 30 CYS CA C 58.9 0.05 1 320 . 30 CYS CB C 28 0.05 1 321 . 30 CYS N N 123.9 0.1 1 322 . 31 GLY HA2 H 4.25 0.02 1 323 . 31 GLY HA3 H 3.91 0.02 1 324 . 31 GLY CA C 48.78 0.05 1 325 . 32 PRO HA H 4.23 0.02 1 326 . 32 PRO HB2 H 2.46 0.02 1 327 . 32 PRO HB3 H 1.98 0.02 1 328 . 32 PRO HG2 H 2.23 0.02 1 329 . 32 PRO HG3 H 2.02 0.02 1 330 . 32 PRO HD2 H 4.87 0.02 1 331 . 32 PRO HD3 H 3.67 0.02 1 332 . 32 PRO C C 178.6 0.05 1 333 . 32 PRO CA C 66.01 0.05 1 334 . 32 PRO CB C 32.38 0.05 1 335 . 32 PRO CG C 27.45 0.05 1 336 . 32 PRO CD C 50.97 0.05 1 337 . 33 CYS H H 7.79 0.02 1 338 . 33 CYS HA H 3.94 0.02 1 339 . 33 CYS HB2 H 3.01 0.02 1 340 . 33 CYS HB3 H 3.36 0.02 1 341 . 33 CYS C C 177.4 0.05 1 342 . 33 CYS N N 114.9 0.1 1 343 . 34 LYS H H 7.8 0.02 1 344 . 34 LYS HA H 4.01 0.02 1 345 . 34 LYS HB2 H 2.03 0.02 1 346 . 34 LYS HB3 H 1.91 0.02 1 347 . 34 LYS HG2 H 1.55 0.02 1 348 . 34 LYS HG3 H 1.46 0.02 1 349 . 34 LYS HD2 H 1.74 0.02 1 350 . 34 LYS HD3 H 1.68 0.02 1 351 . 34 LYS HE2 H 3.01 0.02 1 352 . 34 LYS HE3 H 3.01 0.02 1 353 . 34 LYS C C 179.4 0.05 1 354 . 34 LYS CA C 58.62 0.05 1 355 . 34 LYS CB C 31.83 0.05 1 356 . 34 LYS CG C 24.99 0.05 1 357 . 34 LYS CD C 29.09 0.05 1 358 . 34 LYS CE C 41.66 0.05 1 359 . 34 LYS N N 120.9 0.1 1 360 . 35 ARG H H 8.12 0.02 1 361 . 35 ARG HA H 4.08 0.02 1 362 . 35 ARG HB2 H 1.98 0.02 1 363 . 35 ARG HB3 H 1.92 0.02 1 364 . 35 ARG HG2 H 1.78 0.02 1 365 . 35 ARG HG3 H 1.7 0.02 1 366 . 35 ARG HD2 H 3.23 0.02 1 367 . 35 ARG HD3 H 3.23 0.02 1 368 . 35 ARG C C 178.1 0.05 1 369 . 35 ARG CA C 58.9 0.05 1 370 . 35 ARG CB C 29.92 0.05 1 371 . 35 ARG CG C 26.91 0.05 1 372 . 35 ARG CD C 42.77 0.05 1 373 . 35 ARG N N 118.3 0.1 1 374 . 36 ILE H H 7.45 0.02 1 375 . 36 ILE HA H 4.72 0.02 1 376 . 36 ILE HB H 1.88 0.02 1 377 . 36 ILE HG12 H 2.02 0.02 1 378 . 36 ILE HG13 H 1.58 0.02 1 379 . 36 ILE HG2 H 1.21 0.02 1 380 . 36 ILE HD1 H 0.9 0.02 1 381 . 36 ILE C C 175.2 0.05 1 382 . 36 ILE CA C 59.72 0.05 1 383 . 36 ILE CB C 40.85 0.05 1 384 . 36 ILE CG1 C 31.01 0.05 1 385 . 36 ILE CG2 C 17.06 0.05 1 386 . 36 ILE CD1 C 14.33 0.05 1 387 . 36 ILE N N 115.2 0.1 1 388 . 37 ALA H H 7.29 0.02 1 389 . 37 ALA HA H 4.2 0.02 1 390 . 37 ALA HB H 1.49 0.02 1 391 . 37 ALA CA C 56.71 0.05 1 392 . 37 ALA CB C 15.42 0.05 1 393 . 37 ALA N N 125.9 0.1 1 394 . 38 PRO HA H 4.44 0.02 1 395 . 38 PRO HB2 H 2.38 0.02 1 396 . 38 PRO HB3 H 2 0.02 1 397 . 38 PRO HG2 H 2.12 0.02 1 398 . 38 PRO HG3 H 2.04 0.02 1 399 . 38 PRO HD2 H 3.83 0.02 1 400 . 38 PRO HD3 H 3.83 0.02 1 401 . 38 PRO C C 179.4 0.05 1 402 . 38 PRO CA C 65.73 0.05 1 403 . 38 PRO CB C 30.46 0.05 1 404 . 38 PRO CG C 29.09 0.05 1 405 . 38 PRO CD C 50.42 0.05 1 406 . 39 PHE H H 7.65 0.02 1 407 . 39 PHE HA H 4.5 0.02 1 408 . 39 PHE HB2 H 3.47 0.02 1 409 . 39 PHE HB3 H 3.09 0.02 1 410 . 39 PHE HD1 H 7.28 0.02 1 411 . 39 PHE HD2 H 7.28 0.02 1 412 . 39 PHE HE1 H 7.19 0.02 1 413 . 39 PHE HE2 H 7.19 0.02 1 414 . 39 PHE HZ H 7.02 0.02 1 415 . 39 PHE C C 177.9 0.05 1 416 . 39 PHE CA C 60.54 0.05 1 417 . 39 PHE CB C 39.21 0.05 1 418 . 39 PHE N N 120.6 0.1 1 419 . 40 TYR H H 8.57 0.02 1 420 . 40 TYR HA H 3.94 0.02 1 421 . 40 TYR HB2 H 3.36 0.02 1 422 . 40 TYR HB3 H 3.02 0.02 1 423 . 40 TYR HD1 H 7.07 0.02 1 424 . 40 TYR HD2 H 7.07 0.02 1 425 . 40 TYR HE1 H 6.89 0.02 1 426 . 40 TYR HE2 H 6.89 0.02 1 427 . 40 TYR C C 176.8 0.05 1 428 . 40 TYR CA C 62.45 0.05 1 429 . 40 TYR CB C 38.39 0.05 1 430 . 40 TYR N N 122.6 0.1 1 431 . 41 GLU H H 8.04 0.02 1 432 . 41 GLU HA H 3.61 0.02 1 433 . 41 GLU HB2 H 2.13 0.02 1 434 . 41 GLU HB3 H 2.13 0.02 1 435 . 41 GLU HG2 H 2.18 0.02 1 436 . 41 GLU HG3 H 2.18 0.02 1 437 . 41 GLU C C 179.8 0.05 1 438 . 41 GLU CA C 58.9 0.05 1 439 . 41 GLU CB C 28.82 0.05 1 440 . 41 GLU CG C 35.93 0.05 1 441 . 41 GLU N N 116.6 0.1 1 442 . 42 GLU H H 8.26 0.02 1 443 . 42 GLU HA H 3.82 0.02 1 444 . 42 GLU HB2 H 2.12 0.02 1 445 . 42 GLU HB3 H 2.03 0.02 1 446 . 42 GLU HG2 H 2.21 0.02 1 447 . 42 GLU HG3 H 2.21 0.02 1 448 . 42 GLU C C 180.2 0.05 1 449 . 42 GLU CA C 59.44 0.05 1 450 . 42 GLU CB C 28.82 0.05 1 451 . 42 GLU CG C 35.66 0.05 1 452 . 42 GLU N N 122.5 0.1 1 453 . 43 CYS H H 8.27 0.02 1 454 . 43 CYS HA H 3.93 0.02 1 455 . 43 CYS HB2 H 3.04 0.02 1 456 . 43 CYS HB3 H 2.49 0.02 1 457 . 43 CYS C C 176.3 0.05 1 458 . 43 CYS CA C 64.09 0.05 1 459 . 43 CYS CB C 26.91 0.05 1 460 . 43 CYS N N 117.6 0.1 1 461 . 44 SER H H 7.23 0.02 1 462 . 44 SER HA H 3.61 0.02 1 463 . 44 SER HB2 H 2.9 0.02 1 464 . 44 SER HB3 H 2.75 0.02 1 465 . 44 SER HG H 5.77 0.02 1 466 . 44 SER C C 174.6 0.05 1 467 . 44 SER CA C 61.08 0.05 1 468 . 44 SER CB C 61.91 0.05 1 469 . 44 SER N N 118.5 0.1 1 470 . 45 LYS H H 6.61 0.02 1 471 . 45 LYS HA H 3.94 0.02 1 472 . 45 LYS HB2 H 1.77 0.02 1 473 . 45 LYS HB3 H 1.69 0.02 1 474 . 45 LYS HG2 H 1.39 0.02 1 475 . 45 LYS HG3 H 1.28 0.02 1 476 . 45 LYS HD2 H 1.57 0.02 1 477 . 45 LYS HD3 H 1.57 0.02 1 478 . 45 LYS HE2 H 2.8 0.02 1 479 . 45 LYS HE3 H 2.8 0.02 1 480 . 45 LYS HZ H 8.02 0.02 1 481 . 45 LYS C C 177.1 0.05 1 482 . 45 LYS CA C 56.98 0.05 1 483 . 45 LYS CB C 32.65 0.05 1 484 . 45 LYS CG C 24.99 0.05 1 485 . 45 LYS CD C 28.82 0.05 1 486 . 45 LYS CE C 41.67 0.05 1 487 . 45 LYS N N 118.6 0.1 1 488 . 46 THR H H 7.14 0.02 1 489 . 46 THR HA H 3.95 0.02 1 490 . 46 THR HB H 3.59 0.02 1 491 . 46 THR HG2 H 0.44 0.02 1 492 . 46 THR CA C 64.09 0.05 1 493 . 46 THR CB C 69.83 0.05 1 494 . 46 THR CG2 C 20.35 0.05 1 495 . 46 THR N N 114.2 0.1 1 496 . 47 TYR H H 7.87 0.02 1 497 . 47 TYR HA H 4.9 0.02 1 498 . 47 TYR HB2 H 2.99 0.02 1 499 . 47 TYR HB3 H 2.87 0.02 1 500 . 47 TYR HD1 H 7.25 0.02 1 501 . 47 TYR HD2 H 7.25 0.02 1 502 . 47 TYR HE1 H 6.77 0.02 1 503 . 47 TYR HE2 H 6.77 0.02 1 504 . 47 TYR C C 176.6 0.05 1 505 . 47 TYR CA C 57.53 0.05 1 506 . 47 TYR CB C 35.66 0.05 1 507 . 47 TYR N N 123.4 0.1 1 508 . 48 THR H H 7.19 0.02 1 509 . 48 THR HA H 4.3 0.02 1 510 . 48 THR HB H 4.45 0.02 1 511 . 48 THR HG2 H 1.11 0.02 1 512 . 48 THR C C 176.3 0.05 1 513 . 48 THR CA C 63.27 0.05 1 514 . 48 THR CB C 68.47 0.05 1 515 . 48 THR CG2 C 21.99 0.05 1 516 . 48 THR N N 107.7 0.1 1 517 . 49 LYS H H 8.73 0.02 1 518 . 49 LYS HA H 4.29 0.02 1 519 . 49 LYS HB2 H 1.96 0.02 1 520 . 49 LYS HB3 H 1.81 0.02 1 521 . 49 LYS HG2 H 1.63 0.02 1 522 . 49 LYS HG3 H 1.49 0.02 1 523 . 49 LYS HD2 H 1.69 0.02 1 524 . 49 LYS HD3 H 1.69 0.02 1 525 . 49 LYS HE2 H 2.98 0.02 1 526 . 49 LYS HE3 H 2.98 0.02 1 527 . 49 LYS HZ H 7.81 0.02 1 528 . 49 LYS C C 175.1 0.05 1 529 . 49 LYS CA C 57.8 0.05 1 530 . 49 LYS CB C 32.65 0.05 1 531 . 49 LYS CG C 25.54 0.05 1 532 . 49 LYS CD C 28.82 0.05 1 533 . 49 LYS CE C 41.67 0.05 1 534 . 49 LYS N N 120.7 0.1 1 535 . 50 MET H H 7.81 0.02 1 536 . 50 MET HA H 4.55 0.02 1 537 . 50 MET HB2 H 2.11 0.02 1 538 . 50 MET HB3 H 1.69 0.02 1 539 . 50 MET HG2 H 1.99 0.02 1 540 . 50 MET HG3 H 1.79 0.02 1 541 . 50 MET HE H 2.05 0.02 1 542 . 50 MET C C 173.2 0.05 1 543 . 50 MET CA C 53.7 0.05 1 544 . 50 MET CB C 38.12 0.05 1 545 . 50 MET CG C 31.28 0.05 1 546 . 50 MET N N 118.8 0.1 1 547 . 51 VAL H H 8.18 0.02 1 548 . 51 VAL HA H 4.23 0.02 1 549 . 51 VAL HB H 1.99 0.02 1 550 . 51 VAL HG1 H 0.95 0.02 1 551 . 51 VAL HG2 H 0.84 0.02 1 552 . 51 VAL C C 174.8 0.05 1 553 . 51 VAL CA C 61.91 0.05 1 554 . 51 VAL CB C 32.38 0.05 1 555 . 51 VAL CG1 C 21.99 0.05 1 556 . 51 VAL CG2 C 20.62 0.05 1 557 . 51 VAL N N 126.1 0.1 1 558 . 52 PHE H H 9.52 0.02 1 559 . 52 PHE HA H 5.15 0.02 1 560 . 52 PHE HB2 H 3.28 0.02 1 561 . 52 PHE HB3 H 2.23 0.02 1 562 . 52 PHE HD1 H 7.12 0.02 1 563 . 52 PHE HD2 H 7.12 0.02 1 564 . 52 PHE HE1 H 6.85 0.02 1 565 . 52 PHE HE2 H 6.85 0.02 1 566 . 52 PHE HZ H 7.25 0.02 1 567 . 52 PHE C C 175.9 0.05 1 568 . 52 PHE CA C 55.62 0.05 1 569 . 52 PHE CB C 40.31 0.05 1 570 . 52 PHE N N 128.9 0.1 1 571 . 53 ILE H H 8.99 0.02 1 572 . 53 ILE HA H 5.67 0.02 1 573 . 53 ILE HB H 2.06 0.02 1 574 . 53 ILE HG12 H 1.17 0.02 1 575 . 53 ILE HG13 H 1.05 0.02 1 576 . 53 ILE HG2 H 0.89 0.02 1 577 . 53 ILE HD1 H 0.6 0.02 1 578 . 53 ILE C C 176.9 0.05 1 579 . 53 ILE CA C 58.62 0.05 1 580 . 53 ILE CB C 42.22 0.05 1 581 . 53 ILE CG1 C 26.91 0.05 1 582 . 53 ILE CG2 C 18.71 0.05 1 583 . 53 ILE CD1 C 13.24 0.05 1 584 . 53 ILE N N 114.5 0.1 1 585 . 54 LYS H H 8.99 0.02 1 586 . 54 LYS HA H 5.3 0.02 1 587 . 54 LYS HB2 H 1.91 0.02 1 588 . 54 LYS HB3 H 1.86 0.02 1 589 . 54 LYS HG2 H 1.47 0.02 1 590 . 54 LYS HG3 H 1.44 0.02 1 591 . 54 LYS HD2 H 1.73 0.02 1 592 . 54 LYS HD3 H 1.73 0.02 1 593 . 54 LYS HE2 H 3.02 0.02 1 594 . 54 LYS HE3 H 3.02 0.02 1 595 . 54 LYS C C 172.8 0.05 1 596 . 54 LYS CA C 55.07 0.05 1 597 . 54 LYS CB C 36.48 0.05 1 598 . 54 LYS CG C 24.72 0.05 1 599 . 54 LYS CD C 29.64 0.05 1 600 . 54 LYS CE C 41.67 0.05 1 601 . 54 LYS N N 122.9 0.1 1 602 . 55 VAL H H 8.71 0.02 1 603 . 55 VAL HA H 4.23 0.02 1 604 . 55 VAL HB H 1.5 0.02 1 605 . 55 VAL HG1 H 0.62 0.02 1 606 . 55 VAL HG2 H 0.6 0.02 1 607 . 55 VAL C C 172 0.05 1 608 . 55 VAL CA C 61.08 0.05 1 609 . 55 VAL CB C 36.2 0.05 1 610 . 55 VAL CG1 C 20.62 0.05 1 611 . 55 VAL CG2 C 20.62 0.05 1 612 . 55 VAL N N 121.3 0.1 1 613 . 56 ASP H H 9.11 0.02 1 614 . 56 ASP HA H 3.64 0.02 1 615 . 56 ASP HB2 H 2.8 0.02 1 616 . 56 ASP HB3 H 2.07 0.02 1 617 . 56 ASP C C 177.9 0.05 1 618 . 56 ASP CA C 52.06 0.05 1 619 . 56 ASP CB C 40.31 0.05 1 620 . 56 ASP N N 129.3 0.1 1 621 . 57 VAL H H 8.57 0.02 1 622 . 57 VAL HA H 3.72 0.02 1 623 . 57 VAL HB H 2.2 0.02 1 624 . 57 VAL HG1 H 0.92 0.02 1 625 . 57 VAL HG2 H 0.77 0.02 1 626 . 57 VAL C C 177.9 0.05 1 627 . 57 VAL CA C 62.73 0.05 1 628 . 57 VAL CB C 31.01 0.05 1 629 . 57 VAL CG1 C 21.71 0.05 1 630 . 57 VAL CG2 C 16.24 0.05 1 631 . 57 VAL N N 120.2 0.1 1 632 . 58 ASP H H 8.51 0.02 1 633 . 58 ASP HA H 4.63 0.02 1 634 . 58 ASP HB2 H 2.79 0.02 1 635 . 58 ASP HB3 H 2.72 0.02 1 636 . 58 ASP C C 179.5 0.05 1 637 . 58 ASP CA C 55.62 0.05 1 638 . 58 ASP CB C 41.13 0.05 1 639 . 58 ASP N N 119.5 0.1 1 640 . 59 GLU H H 7.7 0.02 1 641 . 59 GLU HA H 4.27 0.02 1 642 . 59 GLU HB2 H 2.25 0.02 1 643 . 59 GLU HB3 H 1.87 0.02 1 644 . 59 GLU HG2 H 2.29 0.02 1 645 . 59 GLU HG3 H 2.19 0.02 1 646 . 59 GLU C C 177.2 0.05 1 647 . 59 GLU CA C 56.98 0.05 1 648 . 59 GLU CB C 31.01 0.05 1 649 . 59 GLU CG C 35.66 0.05 1 650 . 59 GLU N N 120.5 0.1 1 651 . 60 VAL H H 7.71 0.02 1 652 . 60 VAL HA H 4.46 0.02 1 653 . 60 VAL HB H 2 0.02 1 654 . 60 VAL HG1 H 0.73 0.02 1 655 . 60 VAL HG2 H 0.87 0.02 1 656 . 60 VAL C C 176.4 0.05 1 657 . 60 VAL CA C 58.9 0.05 1 658 . 60 VAL CB C 28.82 0.05 1 659 . 60 VAL CG1 C 23.9 0.05 1 660 . 60 VAL CG2 C 20.62 0.05 1 661 . 60 VAL N N 120.7 0.1 1 662 . 61 SER H H 7.85 0.02 1 663 . 61 SER HA H 4.08 0.02 1 664 . 61 SER HB2 H 3.91 0.02 1 665 . 61 SER HB3 H 3.91 0.02 1 666 . 61 SER C C 176.7 0.05 1 667 . 61 SER CA C 61.91 0.05 1 668 . 61 SER CB C 62.46 0.05 1 669 . 61 SER N N 118.7 0.1 1 670 . 62 GLU H H 9.62 0.02 1 671 . 62 GLU HA H 4.12 0.02 1 672 . 62 GLU HB2 H 2.04 0.02 1 673 . 62 GLU HB3 H 1.9 0.02 1 674 . 62 GLU HG2 H 2.43 0.02 1 675 . 62 GLU HG3 H 2.37 0.02 1 676 . 62 GLU C C 179.8 0.05 1 677 . 62 GLU CA C 59.72 0.05 1 678 . 62 GLU CB C 29.64 0.05 1 679 . 62 GLU CG C 36.48 0.05 1 680 . 62 GLU N N 121.4 0.1 1 681 . 63 VAL H H 7.11 0.02 1 682 . 63 VAL HA H 3.66 0.02 1 683 . 63 VAL HB H 1.85 0.02 1 684 . 63 VAL HG1 H 0.59 0.02 1 685 . 63 VAL HG2 H 0.27 0.02 1 686 . 63 VAL CA C 64.91 0.05 1 687 . 63 VAL CB C 31.01 0.05 1 688 . 63 VAL CG1 C 23.08 0.05 1 689 . 63 VAL CG2 C 20.89 0.05 1 690 . 63 VAL N N 118.1 0.1 1 691 . 64 THR H H 7.66 0.02 1 692 . 64 THR HA H 3.26 0.02 1 693 . 64 THR HB H 4.26 0.02 1 694 . 64 THR HG2 H 1.11 0.02 1 695 . 64 THR C C 175.9 0.05 1 696 . 64 THR CA C 66.28 0.05 1 697 . 64 THR CB C 67.65 0.05 1 698 . 64 THR CG2 C 22.53 0.05 1 699 . 64 THR N N 116.9 0.1 1 700 . 65 GLU H H 7.82 0.02 1 701 . 65 GLU HA H 4.08 0.02 1 702 . 65 GLU HB2 H 1.98 0.02 1 703 . 65 GLU HB3 H 1.98 0.02 1 704 . 65 GLU HG2 H 2.3 0.02 1 705 . 65 GLU HG3 H 2.18 0.02 1 706 . 65 GLU C C 179.6 0.05 1 707 . 65 GLU CA C 58.62 0.05 1 708 . 65 GLU CB C 29.64 0.05 1 709 . 65 GLU CG C 35.93 0.05 1 710 . 65 GLU N N 117.9 0.1 1 711 . 66 LYS H H 7.71 0.02 1 712 . 66 LYS HA H 4.06 0.02 1 713 . 66 LYS HB2 H 1.99 0.02 1 714 . 66 LYS HB3 H 1.91 0.02 1 715 . 66 LYS HG2 H 1.56 0.02 1 716 . 66 LYS HG3 H 1.56 0.02 1 717 . 66 LYS HD2 H 1.71 0.02 1 718 . 66 LYS HD3 H 1.71 0.02 1 719 . 66 LYS HE2 H 3.02 0.02 1 720 . 66 LYS HE3 H 3.02 0.02 1 721 . 66 LYS C C 178.4 0.05 1 722 . 66 LYS CA C 58.9 0.05 1 723 . 66 LYS CB C 31.83 0.05 1 724 . 66 LYS CG C 24.45 0.05 1 725 . 66 LYS CD C 29.64 0.05 1 726 . 66 LYS CE C 41.67 0.05 1 727 . 66 LYS N N 120.8 0.1 1 728 . 67 GLU H H 8.2 0.02 1 729 . 67 GLU HA H 4.2 0.02 1 730 . 67 GLU HB2 H 1.83 0.02 1 731 . 67 GLU HB3 H 1.39 0.02 1 732 . 67 GLU HG2 H 2.25 0.02 1 733 . 67 GLU HG3 H 2.25 0.02 1 734 . 67 GLU C C 175.2 0.05 1 735 . 67 GLU CA C 54.8 0.05 1 736 . 67 GLU CB C 28.55 0.05 1 737 . 67 GLU CG C 36.75 0.05 1 738 . 67 GLU N N 113.8 0.1 1 739 . 68 ASN H H 7.6 0.02 1 740 . 68 ASN HA H 4.23 0.02 1 741 . 68 ASN HB2 H 3.02 0.02 1 742 . 68 ASN HB3 H 2.51 0.02 1 743 . 68 ASN HD21 H 7.45 0.02 1 744 . 68 ASN HD22 H 6.66 0.02 1 745 . 68 ASN C C 173.7 0.05 1 746 . 68 ASN CA C 53.43 0.05 1 747 . 68 ASN CB C 36.75 0.05 1 748 . 68 ASN N N 116.8 0.1 1 749 . 68 ASN ND2 N 111.1 0.1 1 750 . 69 ILE H H 7.88 0.02 1 751 . 69 ILE HA H 4.1 0.02 1 752 . 69 ILE HB H 1.96 0.02 1 753 . 69 ILE HG12 H 1.08 0.02 1 754 . 69 ILE HG13 H 0.25 0.02 1 755 . 69 ILE HG2 H 0.69 0.02 1 756 . 69 ILE HD1 H -0.28 0.02 1 757 . 69 ILE C C 177.2 0.05 1 758 . 69 ILE CA C 58.35 0.05 1 759 . 69 ILE CB C 34.29 0.05 1 760 . 69 ILE CG1 C 26.09 0.05 1 761 . 69 ILE CG2 C 17.06 0.05 1 762 . 69 ILE CD1 C 8.04 0.05 1 763 . 69 ILE N N 118.5 0.1 1 764 . 70 THR H H 8.7 0.02 1 765 . 70 THR HA H 4.42 0.02 1 766 . 70 THR HB H 4.36 0.02 1 767 . 70 THR HG2 H 1.01 0.02 1 768 . 70 THR C C 173.9 0.05 1 769 . 70 THR CA C 60.81 0.05 1 770 . 70 THR CB C 70.38 0.05 1 771 . 70 THR CG2 C 20.89 0.05 1 772 . 70 THR N N 117.8 0.1 1 773 . 71 SER H H 7.7 0.02 1 774 . 71 SER HA H 4.59 0.02 1 775 . 71 SER HB2 H 4.09 0.02 1 776 . 71 SER HB3 H 3.72 0.02 1 777 . 71 SER HG H 5.36 0.02 1 778 . 71 SER C C 173 0.05 1 779 . 71 SER CA C 58.08 0.05 1 780 . 71 SER CB C 63.55 0.05 1 781 . 71 SER N N 116.6 0.1 1 782 . 72 MET H H 8.69 0.02 1 783 . 72 MET HA H 4.93 0.02 1 784 . 72 MET HB2 H 2.17 0.02 1 785 . 72 MET HB3 H 2.17 0.02 1 786 . 72 MET HG2 H 1.94 0.02 1 787 . 72 MET HG3 H 1.62 0.02 1 788 . 72 MET HE H 2.05 0.02 1 789 . 72 MET CA C 53.43 0.05 1 790 . 72 MET CB C 33.47 0.05 1 791 . 72 MET CG C 31.83 0.05 1 792 . 72 MET N N 120.7 0.1 1 793 . 73 PRO HA H 5.02 0.02 1 794 . 73 PRO HB2 H 2.41 0.02 1 795 . 73 PRO HB3 H 1.42 0.02 1 796 . 73 PRO HG2 H 1.88 0.02 1 797 . 73 PRO HG3 H 1.77 0.02 1 798 . 73 PRO HD2 H 3.59 0.02 1 799 . 73 PRO HD3 H 3.41 0.02 1 800 . 73 PRO CA C 63 0.05 1 801 . 73 PRO CB C 33.47 0.05 1 802 . 73 PRO CD C 49.87 0.05 1 803 . 74 THR H H 8.34 0.02 1 804 . 74 THR HA H 4.89 0.02 1 805 . 74 THR HB H 3.95 0.02 1 806 . 74 THR HG2 H 1.14 0.02 1 807 . 74 THR C C 171.7 0.05 1 808 . 74 THR CA C 63 0.05 1 809 . 74 THR CB C 72.3 0.05 1 810 . 74 THR CG2 C 21.44 0.05 1 811 . 74 THR N N 118.1 0.1 1 812 . 75 PHE H H 9.65 0.02 1 813 . 75 PHE HA H 6.28 0.02 1 814 . 75 PHE HB2 H 2.95 0.02 1 815 . 75 PHE HB3 H 2.73 0.02 1 816 . 75 PHE HD1 H 7.02 0.02 1 817 . 75 PHE HD2 H 7.02 0.02 1 818 . 75 PHE HE1 H 6.93 0.02 1 819 . 75 PHE HE2 H 6.93 0.02 1 820 . 75 PHE HZ H 6.89 0.02 1 821 . 75 PHE C C 176.1 0.05 1 822 . 75 PHE CA C 55.34 0.05 1 823 . 75 PHE CB C 41.13 0.05 1 824 . 75 PHE N N 124.8 0.1 1 825 . 76 LYS H H 8.85 0.02 1 826 . 76 LYS HA H 5.46 0.02 1 827 . 76 LYS HB2 H 1.92 0.02 1 828 . 76 LYS HB3 H 1.64 0.02 1 829 . 76 LYS HG2 H 1.5 0.02 1 830 . 76 LYS HG3 H 1.5 0.02 1 831 . 76 LYS HD2 H 1.77 0.02 1 832 . 76 LYS HD3 H 1.77 0.02 1 833 . 76 LYS C C 174.5 0.05 1 834 . 76 LYS CA C 55.07 0.05 1 835 . 76 LYS CB C 37.57 0.05 1 836 . 76 LYS N N 119.8 0.1 1 837 . 77 VAL H H 7.98 0.02 1 838 . 77 VAL HA H 4.77 0.02 1 839 . 77 VAL HB H 1.21 0.02 1 840 . 77 VAL HG1 H 0.65 0.02 1 841 . 77 VAL HG2 H 0.02 0.02 1 842 . 77 VAL C C 174.3 0.05 1 843 . 77 VAL CA C 60.81 0.05 1 844 . 77 VAL CB C 33.47 0.05 1 845 . 77 VAL CG1 C 21.17 0.05 1 846 . 77 VAL CG2 C 19.8 0.05 1 847 . 77 VAL N N 120.7 0.1 1 848 . 78 TYR H H 9.86 0.02 1 849 . 78 TYR HA H 4.85 0.02 1 850 . 78 TYR HB2 H 2.67 0.02 1 851 . 78 TYR HB3 H 2.38 0.02 1 852 . 78 TYR HD1 H 6.78 0.02 1 853 . 78 TYR HD2 H 6.78 0.02 1 854 . 78 TYR HE1 H 6.62 0.02 1 855 . 78 TYR HE2 H 6.62 0.02 1 856 . 78 TYR C C 173.9 0.05 1 857 . 78 TYR CA C 56.44 0.05 1 858 . 78 TYR CB C 40.58 0.05 1 859 . 78 TYR N N 128.1 0.1 1 860 . 79 LYS H H 8.67 0.02 1 861 . 79 LYS HA H 5.6 0.02 1 862 . 79 LYS HB2 H 1.83 0.02 1 863 . 79 LYS HB3 H 1.27 0.02 1 864 . 79 LYS HG2 H 1.43 0.02 1 865 . 79 LYS HG3 H 1.38 0.02 1 866 . 79 LYS HD2 H 1.78 0.02 1 867 . 79 LYS HD3 H 1.78 0.02 1 868 . 79 LYS HE2 H 3.07 0.02 1 869 . 79 LYS HE3 H 3.07 0.02 1 870 . 79 LYS C C 177 0.05 1 871 . 79 LYS CA C 53.43 0.05 1 872 . 79 LYS CB C 36.2 0.05 1 873 . 79 LYS CG C 25.27 0.05 1 874 . 79 LYS CD C 29.64 0.05 1 875 . 79 LYS CE C 41.66 0.05 1 876 . 79 LYS N N 121.9 0.1 1 877 . 80 ASN H H 10.13 0.02 1 878 . 80 ASN HA H 4.57 0.02 1 879 . 80 ASN HB2 H 3.1 0.02 1 880 . 80 ASN HB3 H 2.84 0.02 1 881 . 80 ASN HD21 H 7.79 0.02 1 882 . 80 ASN HD22 H 7.15 0.02 1 883 . 80 ASN C C 176.2 0.05 1 884 . 80 ASN CA C 54.52 0.05 1 885 . 80 ASN CB C 37.57 0.05 1 886 . 80 ASN N N 125.4 0.1 1 887 . 80 ASN ND2 N 112.5 0.1 1 888 . 81 GLY H H 9.5 0.02 1 889 . 81 GLY HA2 H 4.22 0.02 1 890 . 81 GLY HA3 H 3.54 0.02 1 891 . 81 GLY C C 174.2 0.05 1 892 . 81 GLY CA C 45.23 0.05 1 893 . 81 GLY N N 104.7 0.1 1 894 . 82 SER H H 7.62 0.02 1 895 . 82 SER HA H 4.98 0.02 1 896 . 82 SER HB2 H 3.85 0.02 1 897 . 82 SER HB3 H 3.68 0.02 1 898 . 82 SER C C 172.9 0.05 1 899 . 82 SER CA C 56.98 0.05 1 900 . 82 SER CB C 65.46 0.05 1 901 . 82 SER N N 114.4 0.1 1 902 . 83 SER H H 9.11 0.02 1 903 . 83 SER HA H 4.08 0.02 1 904 . 83 SER HB2 H 3.55 0.02 1 905 . 83 SER HB3 H 3.41 0.02 1 906 . 83 SER C C 176.3 0.05 1 907 . 83 SER CA C 57.8 0.05 1 908 . 83 SER CB C 62.45 0.05 1 909 . 83 SER N N 120.2 0.1 1 910 . 84 VAL H H 8.94 0.02 1 911 . 84 VAL HA H 4.58 0.02 1 912 . 84 VAL HB H 2.42 0.02 1 913 . 84 VAL HG1 H 0.95 0.02 1 914 . 84 VAL HG2 H 0.48 0.02 1 915 . 84 VAL C C 175.15 0.05 1 916 . 84 VAL CA C 60.26 0.05 1 917 . 84 VAL CB C 34.02 0.05 1 918 . 84 VAL CG1 C 22.26 0.05 1 919 . 84 VAL CG2 C 18.98 0.05 1 920 . 84 VAL N N 118.1 0.1 1 921 . 85 ASP H H 7.49 0.02 1 922 . 85 ASP HA H 4.76 0.02 1 923 . 85 ASP HB2 H 2.52 0.02 1 924 . 85 ASP HB3 H 2.42 0.02 1 925 . 85 ASP C C 175.1 0.05 1 926 . 85 ASP CA C 54.25 0.05 1 927 . 85 ASP CB C 46.87 0.05 1 928 . 85 ASP N N 122 0.1 1 929 . 86 THR H H 8.55 0.02 1 930 . 86 THR HA H 5.27 0.02 1 931 . 86 THR HB H 3.88 0.02 1 932 . 86 THR HG2 H 1.13 0.02 1 933 . 86 THR C C 172.5 0.05 1 934 . 86 THR CA C 61.63 0.05 1 935 . 86 THR CB C 72.57 0.05 1 936 . 86 THR CG2 C 21.44 0.05 1 937 . 86 THR N N 116.2 0.1 1 938 . 87 LEU H H 9.75 0.02 1 939 . 87 LEU HA H 4.76 0.02 1 940 . 87 LEU HB2 H 1.92 0.02 1 941 . 87 LEU HB3 H 1.53 0.02 1 942 . 87 LEU HG H 1.64 0.02 1 943 . 87 LEU HD1 H 0.78 0.02 1 944 . 87 LEU HD2 H 1 0.02 1 945 . 87 LEU CA C 53.98 0.05 1 946 . 87 LEU CB C 46.87 0.05 1 947 . 87 LEU CG C 27.45 0.05 1 948 . 87 LEU CD1 C 26.36 0.05 1 949 . 87 LEU CD2 C 23.35 0.05 1 950 . 87 LEU N N 129.4 0.1 1 951 . 88 LEU H H 8.88 0.02 1 952 . 88 LEU HA H 4.89 0.02 1 953 . 88 LEU HB2 H 1.74 0.02 1 954 . 88 LEU HB3 H 1.51 0.02 1 955 . 88 LEU HG H 1.72 0.02 1 956 . 88 LEU HD1 H 0.86 0.02 1 957 . 88 LEU HD2 H 0.88 0.02 1 958 . 88 LEU C C 177.6 0.05 1 959 . 88 LEU CA C 53.98 0.05 1 960 . 88 LEU CB C 41.95 0.05 1 961 . 88 LEU CG C 27.45 0.05 1 962 . 88 LEU CD1 C 24.45 0.05 1 963 . 88 LEU N N 128.3 0.1 1 964 . 89 GLY H H 8.05 0.02 1 965 . 89 GLY HA2 H 4.35 0.02 1 966 . 89 GLY HA3 H 3.69 0.02 1 967 . 89 GLY C C 172.6 0.05 1 968 . 89 GLY CA C 44.44 0.05 1 969 . 89 GLY N N 110 0.1 1 970 . 90 ALA H H 8.41 0.02 1 971 . 90 ALA HA H 4.44 0.02 1 972 . 90 ALA HB H 1.33 0.02 1 973 . 90 ALA C C 175.5 0.05 1 974 . 90 ALA CA C 50.7 0.05 1 975 . 90 ALA CB C 18.98 0.05 1 976 . 90 ALA N N 120.1 0.1 1 977 . 91 ASN H H 7.61 0.02 1 978 . 91 ASN HA H 4.79 0.02 1 979 . 91 ASN HB2 H 2.84 0.02 1 980 . 91 ASN HB3 H 2.75 0.02 1 981 . 91 ASN HD21 H 7.72 0.02 1 982 . 91 ASN HD22 H 7.06 0.02 1 983 . 91 ASN C C 174.7 0.05 1 984 . 91 ASN CA C 52.34 0.05 1 985 . 91 ASN CB C 39.21 0.05 1 986 . 91 ASN N N 120.9 0.1 1 987 . 91 ASN ND2 N 113.1 0.1 1 988 . 92 ASP H H 8.8 0.02 1 989 . 92 ASP HA H 3.76 0.02 1 990 . 92 ASP HB2 H 1.8 0.02 1 991 . 92 ASP HB3 H 1.69 0.02 1 992 . 92 ASP C C 177.2 0.05 1 993 . 92 ASP CA C 57.53 0.05 1 994 . 92 ASP CB C 38.12 0.05 1 995 . 92 ASP N N 125.7 0.1 1 996 . 93 SER H H 8.11 0.02 1 997 . 93 SER HA H 4.1 0.02 1 998 . 93 SER HB2 H 3.9 0.02 1 999 . 93 SER HB3 H 3.86 0.02 1 1000 . 93 SER C C 177.1 0.05 1 1001 . 93 SER CA C 61.36 0.05 1 1002 . 93 SER CB C 62.45 0.05 1 1003 . 93 SER N N 115.1 0.1 1 1004 . 94 ALA H H 7.91 0.02 1 1005 . 94 ALA HA H 4.1 0.02 1 1006 . 94 ALA HB H 1.44 0.02 1 1007 . 94 ALA C C 180.3 0.05 1 1008 . 94 ALA CA C 53.98 0.05 1 1009 . 94 ALA CB C 18.43 0.05 1 1010 . 94 ALA N N 124.6 0.1 1 1011 . 95 LEU H H 8.17 0.02 1 1012 . 95 LEU HA H 3.82 0.02 1 1013 . 95 LEU HB2 H 2.03 0.02 1 1014 . 95 LEU HB3 H 1.08 0.02 1 1015 . 95 LEU HG H 1.5 0.02 1 1016 . 95 LEU HD1 H 0.76 0.02 1 1017 . 95 LEU HD2 H 0.14 0.02 1 1018 . 95 LEU C C 177.3 0.05 1 1019 . 95 LEU CA C 57.53 0.05 1 1020 . 95 LEU CB C 40.58 0.05 1 1021 . 95 LEU CG C 26.36 0.05 1 1022 . 95 LEU CD1 C 26.09 0.05 1 1023 . 95 LEU CD2 C 21.7 0.05 1 1024 . 95 LEU N N 121.7 0.1 1 1025 . 96 LYS H H 8.37 0.02 1 1026 . 96 LYS HA H 3.82 0.02 1 1027 . 96 LYS HB2 H 2.12 0.02 1 1028 . 96 LYS HB3 H 2.03 0.02 1 1029 . 96 LYS HG2 H 1.87 0.02 1 1030 . 96 LYS HG3 H 1.79 0.02 1 1031 . 96 LYS HD2 H 1.57 0.02 1 1032 . 96 LYS HD3 H 1.44 0.02 1 1033 . 96 LYS HE2 H 3.1 0.02 1 1034 . 96 LYS HE3 H 3.1 0.02 1 1035 . 96 LYS C C 177.6 0.05 1 1036 . 96 LYS CA C 59.17 0.05 1 1037 . 96 LYS CB C 32.38 0.05 1 1038 . 96 LYS CG C 24.72 0.05 1 1039 . 96 LYS CD C 29.09 0.05 1 1040 . 96 LYS CE C 41.67 0.05 1 1041 . 96 LYS N N 119.6 0.1 1 1042 . 97 GLN H H 7.79 0.02 1 1043 . 97 GLN HA H 3.97 0.02 1 1044 . 97 GLN HB2 H 2.08 0.02 1 1045 . 97 GLN HB3 H 2.08 0.02 1 1046 . 97 GLN HG2 H 2.51 0.02 1 1047 . 97 GLN HG3 H 2.34 0.02 1 1048 . 97 GLN HE21 H 7.41 0.02 1 1049 . 97 GLN HE22 H 6.83 0.02 1 1050 . 97 GLN C C 178.3 0.05 1 1051 . 97 GLN CA C 58.9 0.05 1 1052 . 97 GLN CB C 28.55 0.05 1 1053 . 97 GLN CG C 34.02 0.05 1 1054 . 97 GLN N N 115.7 0.1 1 1055 . 97 GLN NE2 N 111.8 0.1 1 1056 . 98 LEU H H 7.81 0.02 1 1057 . 98 LEU HA H 4.12 0.02 1 1058 . 98 LEU HB2 H 2.11 0.02 1 1059 . 98 LEU HB3 H 1.58 0.02 1 1060 . 98 LEU HG H 1.41 0.02 1 1061 . 98 LEU HD1 H 0.78 0.02 1 1062 . 98 LEU HD2 H 1 0.02 1 1063 . 98 LEU C C 177.3 0.05 1 1064 . 98 LEU CA C 57.8 0.05 1 1065 . 98 LEU CB C 41.67 0.05 1 1066 . 98 LEU CG C 26.91 0.05 1 1067 . 98 LEU CD1 C 26.63 0.05 1 1068 . 98 LEU CD2 C 23.63 0.05 1 1069 . 98 LEU N N 122 0.1 1 1070 . 99 ILE H H 8 0.02 1 1071 . 99 ILE HA H 3.19 0.02 1 1072 . 99 ILE HB H 1.44 0.02 1 1073 . 99 ILE HG12 H 1.59 0.02 1 1074 . 99 ILE HG13 H 0.63 0.02 1 1075 . 99 ILE HG2 H 0.83 0.02 1 1076 . 99 ILE HD1 H 0.14 0.02 1 1077 . 99 ILE C C 179.1 0.05 1 1078 . 99 ILE CA C 65.78 0.05 1 1079 . 99 ILE CB C 38.39 0.05 1 1080 . 99 ILE CG1 C 29.92 0.05 1 1081 . 99 ILE CG2 C 15.15 0.05 1 1082 . 99 ILE CD1 C 16.79 0.05 1 1083 . 99 ILE N N 116.8 0.1 1 1084 . 100 GLU H H 8.47 0.02 1 1085 . 100 GLU HA H 3.57 0.02 1 1086 . 100 GLU HB2 H 1.99 0.02 1 1087 . 100 GLU HB3 H 1.99 0.02 1 1088 . 100 GLU HG2 H 2.58 0.02 1 1089 . 100 GLU HG3 H 2.13 0.02 1 1090 . 100 GLU C C 177.6 0.05 1 1091 . 100 GLU CA C 59.49 0.05 1 1092 . 100 GLU CB C 28.82 0.05 1 1093 . 100 GLU CG C 37.84 0.05 1 1094 . 100 GLU N N 117.3 0.1 1 1095 . 101 LYS H H 7.58 0.02 1 1096 . 101 LYS HA H 3.77 0.02 1 1097 . 101 LYS HB2 H 1.8 0.02 1 1098 . 101 LYS HB3 H 1.72 0.02 1 1099 . 101 LYS HG2 H 1.17 0.02 1 1100 . 101 LYS HG3 H 0.35 0.02 1 1101 . 101 LYS HD2 H 1.49 0.02 1 1102 . 101 LYS HD3 H 1.55 0.02 1 1103 . 101 LYS HE2 H 2.75 0.02 1 1104 . 101 LYS HE3 H 2.75 0.02 1 1105 . 101 LYS C C 177.2 0.05 1 1106 . 101 LYS CA C 58.9 0.05 1 1107 . 101 LYS CB C 32.38 0.05 1 1108 . 101 LYS CG C 29.09 0.05 1 1109 . 101 LYS CD C 20.62 0.05 1 1110 . 101 LYS CE C 13.78 0.05 1 1111 . 101 LYS N N 119.5 0.1 1 1112 . 102 TYR H H 7.01 0.02 1 1113 . 102 TYR HA H 4.48 0.02 1 1114 . 102 TYR HB2 H 3.19 0.02 1 1115 . 102 TYR HB3 H 2.37 0.02 1 1116 . 102 TYR HD1 H 7.29 0.02 1 1117 . 102 TYR HD2 H 7.29 0.02 1 1118 . 102 TYR HE1 H 6.76 0.02 1 1119 . 102 TYR HE2 H 6.76 0.02 1 1120 . 102 TYR C C 176.3 0.05 1 1121 . 102 TYR CA C 59.17 0.05 1 1122 . 102 TYR CB C 41.13 0.05 1 1123 . 102 TYR N N 112.7 0.1 1 1124 . 103 ALA H H 8.66 0.02 1 1125 . 103 ALA HA H 4.51 0.02 1 1126 . 103 ALA HB H 1.41 0.02 1 1127 . 103 ALA C C 175.3 0.05 1 1128 . 103 ALA CA C 51.52 0.05 1 1129 . 103 ALA CB C 20.35 0.05 1 1130 . 103 ALA N N 120.5 0.1 1 1131 . 104 ALA H H 7.55 0.02 1 1132 . 104 ALA HA H 4.28 0.02 1 1133 . 104 ALA HB H 1.46 0.02 1 1134 . 104 ALA CA C 54.25 0.05 1 1135 . 104 ALA CB C 19.8 0.05 1 1136 . 104 ALA N N 126.6 0.1 1 stop_ save_