data_6287 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Diversity in structure and function of the Ets family pointed domains ; _BMRB_accession_number 6287 _BMRB_flat_file_name bmr6287.str _Entry_type original _Submission_date 2004-08-10 _Accession_date 2004-08-11 _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 Mackereth Cameron D. . 2 Schaerpf Manuela . . 3 Gentile Lisa N. . 4 MacIntosh Scott E. . 5 Slupsky Carolin M. . 6 Gentile Lisa N. . 7 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 551 "13C chemical shifts" 414 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-01 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5401 'assignment and structure calculation for a different construct of the protein GABPa' stop_ _Original_release_date 2004-09-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Diversity in structure and function of the Ets family pointed domains' _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mackereth Cameron D. . 2 Schaerpf Manuela . . 3 Gentile Lisa N. . 4 MacIntosh Scott E. . 5 Slupsky Carolin M. . 6 Gentile Lisa N. . 7 McIntosh Lawrence P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'transcription factor' 'SAM domain' 'protein dynamics' 'protein interactions' 'unfolded states' Erg GABP stop_ save_ ################################## # Molecular system description # ################################## save_system_GABPalpha_PNT _Saveframe_category molecular_system _Mol_system_name 'GABPalpha pointed domain' _Abbreviation_common 'GABPalpha PNT' _Enzyme_commission_number 'Pointed domain' loop_ _Mol_system_component_name _Mol_label 'GABPalpha pointed domain' $GABPalpha_PNT 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_GABPalpha_PNT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'GABPalpha pointed domain' _Abbreviation_common 'GABPalpha PNT' _Molecular_mass 10320 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; GSHMAALEGYRKEQERLGIP YDPIHWSTDQVLHWVVWVMK EFSMTDIDLTTLNISGRELC SLNQEDFFQRVPRGEILWSH LELLRKYVLAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 164 GLY 2 165 SER 3 166 HIS 4 167 MET 5 168 ALA 6 169 ALA 7 170 LEU 8 171 GLU 9 172 GLY 10 173 TYR 11 174 ARG 12 175 LYS 13 176 GLU 14 177 GLN 15 178 GLU 16 179 ARG 17 180 LEU 18 181 GLY 19 182 ILE 20 183 PRO 21 184 TYR 22 185 ASP 23 186 PRO 24 187 ILE 25 188 HIS 26 189 TRP 27 190 SER 28 191 THR 29 192 ASP 30 193 GLN 31 194 VAL 32 195 LEU 33 196 HIS 34 197 TRP 35 198 VAL 36 199 VAL 37 200 TRP 38 201 VAL 39 202 MET 40 203 LYS 41 204 GLU 42 205 PHE 43 206 SER 44 207 MET 45 208 THR 46 209 ASP 47 210 ILE 48 211 ASP 49 212 LEU 50 213 THR 51 214 THR 52 215 LEU 53 216 ASN 54 217 ILE 55 218 SER 56 219 GLY 57 220 ARG 58 221 GLU 59 222 LEU 60 223 CYS 61 224 SER 62 225 LEU 63 226 ASN 64 227 GLN 65 228 GLU 66 229 ASP 67 230 PHE 68 231 PHE 69 232 GLN 70 233 ARG 71 234 VAL 72 235 PRO 73 236 ARG 74 237 GLY 75 238 GLU 76 239 ILE 77 240 LEU 78 241 TRP 79 242 SER 80 243 HIS 81 244 LEU 82 245 GLU 83 246 LEU 84 247 LEU 85 248 ARG 86 249 LYS 87 250 TYR 88 251 VAL 89 252 LEU 90 253 ALA 91 254 SER 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 5401 GABPalpha_PNT 95.60 87 100.00 100.00 8.17e-57 PDB 1SXD "Solution Structure Of The Pointed (Pnt) Domain From Mgabpa" 100.00 91 100.00 100.00 3.05e-60 DBJ BAA02575 "transcription factor E4TF1-60 [Homo sapiens]" 95.60 454 98.85 98.85 4.98e-54 DBJ BAD96884 "GA binding protein transcription factor, alpha subunit (60kD) variant [Homo sapiens]" 95.60 454 98.85 98.85 5.31e-54 DBJ BAE24181 "unnamed protein product [Mus musculus]" 95.60 454 100.00 100.00 8.02e-55 DBJ BAE26442 "unnamed protein product [Mus musculus]" 95.60 454 100.00 100.00 8.02e-55 DBJ BAE26687 "unnamed protein product [Mus musculus]" 95.60 454 100.00 100.00 8.02e-55 GB AAA53030 "GA binding protein [Mus musculus]" 95.60 454 98.85 98.85 9.68e-54 GB AAA65706 "nuclear respiratory factor-2 subunit alpha [Homo sapiens]" 95.60 454 98.85 98.85 6.77e-54 GB AAH13562 "Gabpa protein [Mus musculus]" 95.60 351 100.00 100.00 1.39e-55 GB AAH35031 "GA binding protein transcription factor, alpha subunit 60kDa [Homo sapiens]" 95.60 454 98.85 98.85 5.42e-54 GB AAH52448 "GA repeat binding protein, alpha [Mus musculus]" 95.60 454 100.00 100.00 8.02e-55 REF NP_001068905 "GA-binding protein alpha chain [Bos taurus]" 95.60 454 97.70 98.85 3.22e-53 REF NP_001102311 "GA-binding protein alpha chain [Rattus norvegicus]" 95.60 454 98.85 98.85 5.77e-54 REF NP_001184226 "GA-binding protein alpha chain [Homo sapiens]" 95.60 454 98.85 98.85 4.98e-54 REF NP_001253514 "GA-binding protein alpha chain [Macaca mulatta]" 95.60 454 98.85 98.85 6.15e-54 REF NP_002031 "GA-binding protein alpha chain [Homo sapiens]" 95.60 454 98.85 98.85 4.98e-54 SP Q00422 "RecName: Full=GA-binding protein alpha chain; Short=GABP subunit alpha [Mus musculus]" 95.60 454 100.00 100.00 8.02e-55 SP Q06546 "RecName: Full=GA-binding protein alpha chain; Short=GABP subunit alpha; AltName: Full=Nuclear respiratory factor 2 subunit alph" 95.60 454 98.85 98.85 4.98e-54 TPG DAA33658 "TPA: GA binding protein transcription factor, alpha subunit 60kDa [Bos taurus]" 95.60 454 97.70 98.85 3.22e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GABPalpha_PNT Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $GABPalpha_PNT 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GABPalpha_PNT . mM 0.5 2.5 '[U-99% 15N]' NaP 20 mM . . . NaCl 20 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GABPalpha_PNT 1.5 mM '[U-99% 13C; U-99% 15N]' NaP 20 mM . NaCl 20 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GABPalpha_PNT 1.5 mM '[U-10% 13C; U-99% 15N]' NaP 20 mM . NaCl 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task processing stop_ _Details . save_ save_NMRPipe-Draw _Saveframe_category software _Name NMRPipe-Draw _Version . loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HBCBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCACONH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_H(CCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_C(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_generell_exp_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.1 n/a temperature 303 1 K 'ionic strength' 0.4 0.05 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . internal . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_Chemical_shifts_GABPa168254 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $generell_exp_condition _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'GABPalpha pointed domain' _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 . 3 HIS HD2 H 6.989 0.004 1 2 . 3 HIS CB C 30.834 0.3 1 3 . 3 HIS CD2 C 118.524 0.3 1 4 . 4 MET CA C 56.637 0.108 1 5 . 4 MET CB C 32.308 0.057 1 6 . 4 MET CE C 16.714 0.06 1 7 . 4 MET HA H 4.499 0.002 1 8 . 4 MET HB3 H 2.675 0.004 2 9 . 4 MET HB2 H 2.537 0.001 2 10 . 4 MET HE H 2.023 0.006 1 11 . 4 MET C C 178.287 0.3 1 12 . 5 ALA CB C 17.973 0.099 1 13 . 5 ALA HA H 4.361 0.001 1 14 . 5 ALA HB H 1.572 0.008 1 15 . 5 ALA H H 8.404 0.005 1 16 . 5 ALA N N 124.211 0.077 1 17 . 5 ALA C C 180.38 0.3 1 18 . 5 ALA CA C 54.856 0.3 1 19 . 6 ALA CA C 54.375 0.121 1 20 . 6 ALA CB C 19.174 0.094 1 21 . 6 ALA HA H 4.782 0.001 1 22 . 6 ALA HB H 1.91 0.006 1 23 . 6 ALA H H 8.322 0.003 1 24 . 6 ALA N N 120.17 0.085 1 25 . 6 ALA C C 180.934 0.3 1 26 . 7 LEU CA C 58.228 0.064 1 27 . 7 LEU CB C 41.43 0.102 1 28 . 7 LEU CD1 C 23.992 0.069 1 29 . 7 LEU CD2 C 24.841 0.064 1 30 . 7 LEU CG C 27.488 0.156 1 31 . 7 LEU HA H 4.313 0.001 1 32 . 7 LEU HB3 H 2.166 0.005 2 33 . 7 LEU HB2 H 1.678 0.004 2 34 . 7 LEU HD1 H 0.783 0.008 2 35 . 7 LEU HD2 H 0.735 0.006 2 36 . 7 LEU HG H 1.564 0.011 1 37 . 7 LEU H H 8.2 0.003 1 38 . 7 LEU N N 124.26 0.2 1 39 . 7 LEU C C 178.746 0.3 1 40 . 8 GLU CA C 59.404 0.14 1 41 . 8 GLU CB C 29.536 0.096 1 42 . 8 GLU CG C 36.505 0.199 1 43 . 8 GLU HA H 3.995 0.003 1 44 . 8 GLU HB3 H 2.172 0.005 2 45 . 8 GLU HB2 H 2.109 0.003 2 46 . 8 GLU HG3 H 2.421 0.003 2 47 . 8 GLU HG2 H 2.308 0.006 2 48 . 8 GLU H H 8.104 0.007 1 49 . 8 GLU N N 118.831 0.042 1 50 . 8 GLU C C 179.803 0.3 1 51 . 9 GLY CA C 47.333 0.095 1 52 . 9 GLY HA3 H 4.37 0.001 2 53 . 9 GLY HA2 H 4.044 0.001 2 54 . 9 GLY H H 8.757 0.003 1 55 . 9 GLY N N 105.191 0.173 1 56 . 9 GLY C C 176.426 0.3 1 57 . 10 TYR CA C 62.218 0.159 1 58 . 10 TYR CB C 37.867 0.081 1 59 . 10 TYR HA H 3.469 0.001 1 60 . 10 TYR HB3 H 2.712 0.001 2 61 . 10 TYR HB2 H 2.664 0.006 2 62 . 10 TYR HE1 H 6.369 0.006 1 63 . 10 TYR HE2 H 6.369 0.006 1 64 . 10 TYR H H 8.157 0.002 1 65 . 10 TYR N N 124.292 0.124 1 66 . 10 TYR C C 177.054 0.3 1 67 . 10 TYR CE1 C 116.905 0.3 1 68 . 10 TYR CE2 C 116.905 0.3 1 69 . 10 TYR HD2 H 7.431 0.03 1 70 . 10 TYR HD1 H 7.431 0.03 1 71 . 11 ARG CA C 59.038 0.075 1 72 . 11 ARG CB C 29.85 0.081 1 73 . 11 ARG CD C 43.047 0.09 1 74 . 11 ARG CG C 28.032 0.029 1 75 . 11 ARG HA H 4.482 0.003 1 76 . 11 ARG HB3 H 1.956 0.003 2 77 . 11 ARG HB2 H 1.837 0.006 2 78 . 11 ARG HD2 H 2.928 0.005 1 79 . 11 ARG HD3 H 2.928 0.005 1 80 . 11 ARG HG2 H 1.685 0.007 1 81 . 11 ARG HG3 H 1.685 0.007 1 82 . 11 ARG H H 8.261 0.003 1 83 . 11 ARG N N 119.48 0.175 1 84 . 11 ARG C C 179.481 0.3 1 85 . 12 LYS CA C 59.048 0.084 1 86 . 12 LYS CB C 32.084 0.059 1 87 . 12 LYS CD C 25.274 0.088 1 88 . 12 LYS CE C 41.905 0.082 1 89 . 12 LYS CG C 28.998 0.103 1 90 . 12 LYS HA H 4.147 0.002 1 91 . 12 LYS HB3 H 2.029 0.004 2 92 . 12 LYS HB2 H 1.951 0.009 2 93 . 12 LYS HD3 H 1.703 0.001 2 94 . 12 LYS HD2 H 1.582 0.003 2 95 . 12 LYS HE2 H 3.041 0.005 1 96 . 12 LYS HE3 H 3.041 0.005 1 97 . 12 LYS HG2 H 1.775 0.003 1 98 . 12 LYS HG3 H 1.775 0.003 1 99 . 12 LYS H H 7.586 0.003 1 100 . 12 LYS N N 117.213 0.077 1 101 . 12 LYS C C 179.381 0.3 1 102 . 13 GLU CA C 58.422 0.091 1 103 . 13 GLU CB C 28.388 0.098 1 104 . 13 GLU CG C 34.153 0.102 1 105 . 13 GLU HA H 4.291 0.01 1 106 . 13 GLU HB3 H 1.672 0.004 2 107 . 13 GLU HB2 H 1.498 0.043 2 108 . 13 GLU HG3 H 2.061 0.004 2 109 . 13 GLU HG2 H 1.909 0.003 2 110 . 13 GLU H H 7.08 0.002 1 111 . 13 GLU N N 123.111 0.107 1 112 . 13 GLU C C 177.886 0.3 1 113 . 14 GLN CA C 59.763 0.078 1 114 . 14 GLN CB C 29.149 0.103 1 115 . 14 GLN CG C 36.826 0.132 1 116 . 14 GLN HA H 3.467 0.006 1 117 . 14 GLN HB3 H 2.324 0.004 2 118 . 14 GLN HB2 H 2.087 0.009 2 119 . 14 GLN HG3 H 2.009 0.007 2 120 . 14 GLN HG2 H 1.442 0.006 2 121 . 14 GLN H H 8.404 0.003 1 122 . 14 GLN N N 117.411 0.069 1 123 . 14 GLN NE2 N 111.657 0.001 1 124 . 14 GLN C C 178.777 0.3 1 125 . 14 GLN HE21 H 6.046 0.03 1 126 . 14 GLN HE22 H 6.582 0.03 1 127 . 15 GLU CA C 58.786 0.083 1 128 . 15 GLU CB C 29.414 0.094 1 129 . 15 GLU CG C 36.188 0.09 1 130 . 15 GLU HA H 3.925 0.003 1 131 . 15 GLU HB2 H 2.075 0.002 1 132 . 15 GLU HB3 H 2.075 0.002 1 133 . 15 GLU HG3 H 2.523 0.004 2 134 . 15 GLU HG2 H 2.3 0.01 2 135 . 15 GLU H H 8.162 0.003 1 136 . 15 GLU N N 118.454 0.095 1 137 . 15 GLU C C 179.232 0.3 1 138 . 16 ARG CA C 59.176 0.07 1 139 . 16 ARG CB C 30.925 0.065 1 140 . 16 ARG CD C 43.536 0.084 1 141 . 16 ARG CG C 28.095 0.071 1 142 . 16 ARG HA H 4.026 0.002 1 143 . 16 ARG HB2 H 1.983 0.005 1 144 . 16 ARG HB3 H 1.983 0.005 1 145 . 16 ARG HD3 H 3.392 0.003 2 146 . 16 ARG HD2 H 3.141 0.006 2 147 . 16 ARG HG3 H 1.671 0.007 2 148 . 16 ARG HG2 H 1.523 0.007 2 149 . 16 ARG H H 7.946 0.003 1 150 . 16 ARG N N 120.022 0.096 1 151 . 16 ARG C C 178.117 0.3 1 152 . 17 LEU CA C 54.151 0.142 1 153 . 17 LEU CB C 43.508 0.081 1 154 . 17 LEU CD1 C 25.855 0.045 1 155 . 17 LEU CD2 C 22.193 0.09 1 156 . 17 LEU CG C 27.172 0.057 1 157 . 17 LEU HA H 4.358 0.004 1 158 . 17 LEU HB3 H 1.42 0.006 1 159 . 17 LEU HB2 H 1.42 0.006 1 160 . 17 LEU HD1 H 0.549 0.009 2 161 . 17 LEU HD2 H 0.736 0.007 2 162 . 17 LEU HG H 1.477 0.006 1 163 . 17 LEU H H 7.479 0.007 1 164 . 17 LEU N N 115.232 0.111 1 165 . 17 LEU C C 177.339 0.3 1 166 . 18 GLY CA C 46.699 0.083 1 167 . 18 GLY HA3 H 3.756 0.002 2 168 . 18 GLY HA2 H 3.864 0.002 2 169 . 18 GLY H H 7.745 0.004 1 170 . 18 GLY N N 111.271 0.072 1 171 . 18 GLY C C 175.055 0.3 1 172 . 19 ILE CA C 58.974 0.1 1 173 . 19 ILE CB C 40.37 0.052 1 174 . 19 ILE CD1 C 12.707 0.054 1 175 . 19 ILE CG1 C 27.924 0.065 1 176 . 19 ILE CG2 C 15.785 0.045 1 177 . 19 ILE HA H 4.035 0.002 1 178 . 19 ILE HB H 1.258 0.004 1 179 . 19 ILE HD1 H 0.416 0.008 1 180 . 19 ILE HG12 H 1.408 0.007 1 181 . 19 ILE HG13 H 1.408 0.007 1 182 . 19 ILE HG2 H 0.689 0.008 1 183 . 19 ILE H H 8.28 0.005 1 184 . 19 ILE N N 123.292 0.118 1 185 . 20 PRO CA C 63.113 0.116 1 186 . 20 PRO CB C 32.942 0.049 1 187 . 20 PRO CD C 51.083 0.072 1 188 . 20 PRO CG C 27.79 0.074 1 189 . 20 PRO HA H 4.213 0.006 1 190 . 20 PRO HB3 H 2.558 0.008 2 191 . 20 PRO HB2 H 1.986 0.005 2 192 . 20 PRO HD3 H 3.592 0.003 2 193 . 20 PRO HD2 H 4.142 0.004 2 194 . 20 PRO HG3 H 2.185 0.006 1 195 . 20 PRO HG2 H 2.185 0.006 1 196 . 20 PRO C C 177.07 0.3 1 197 . 21 TYR CA C 60.64 0.085 1 198 . 21 TYR CB C 38.144 0.078 1 199 . 21 TYR HA H 4.38 0.002 1 200 . 21 TYR HB3 H 3.094 0.001 2 201 . 21 TYR HB2 H 2.899 0.003 2 202 . 21 TYR HD1 H 7.161 0.005 1 203 . 21 TYR HD2 H 7.161 0.005 1 204 . 21 TYR HE1 H 6.826 0.005 1 205 . 21 TYR HE2 H 6.826 0.005 1 206 . 21 TYR H H 8.264 0.003 1 207 . 21 TYR N N 122.217 0.173 1 208 . 21 TYR C C 177.358 0.3 1 209 . 21 TYR CD1 C 132.289 0.3 1 210 . 21 TYR CD2 C 132.289 0.3 1 211 . 21 TYR CE1 C 118.346 0.3 1 212 . 21 TYR CE2 C 118.346 0.3 1 213 . 22 ASP CA C 50.942 0.023 1 214 . 22 ASP CB C 42.618 0.017 1 215 . 22 ASP HB3 H 2.966 0.003 2 216 . 22 ASP HB2 H 2.428 0.002 2 217 . 22 ASP H H 8.465 0.005 1 218 . 22 ASP N N 118.995 0.108 1 219 . 22 ASP HA H 4.583 0.03 1 220 . 23 PRO C C 176.215 0.001 1 221 . 23 PRO CA C 61.678 0.082 1 222 . 23 PRO CB C 30.563 0.106 1 223 . 23 PRO CD C 50.147 0.07 1 224 . 23 PRO CG C 27.309 0.046 1 225 . 23 PRO HA H 1.044 0.001 1 226 . 23 PRO HB3 H 0.408 0.005 2 227 . 23 PRO HB2 H -0.3 0.006 2 228 . 23 PRO HD3 H 3.727 0.001 2 229 . 23 PRO HD2 H 3.452 0.003 2 230 . 23 PRO HG3 H 1.081 0.003 2 231 . 23 PRO HG2 H 0.765 0.004 2 232 . 24 ILE CA C 63.798 0.085 1 233 . 24 ILE CB C 37.717 0.127 1 234 . 24 ILE CD1 C 14.175 0.072 1 235 . 24 ILE CG1 C 28.986 0.062 1 236 . 24 ILE CG2 C 16.171 0.059 1 237 . 24 ILE HA H 3.354 0.003 1 238 . 24 ILE HB H 1.345 0.006 1 239 . 24 ILE HD1 H 0.646 0.009 1 240 . 24 ILE HG12 H 0.939 0.01 1 241 . 24 ILE HG13 H 0.939 0.01 1 242 . 24 ILE HG2 H 0.17 0.009 1 243 . 24 ILE H H 7.57 0.002 1 244 . 24 ILE N N 117.086 0.161 1 245 . 24 ILE C C 177.209 0.3 1 246 . 25 HIS CA C 55.578 0.096 1 247 . 25 HIS CB C 31.938 0.107 1 248 . 25 HIS CD2 C 118.914 0.3 1 249 . 25 HIS CE1 C 138.977 0.3 1 250 . 25 HIS HA H 4.778 0.002 1 251 . 25 HIS HB3 H 3.502 0.007 2 252 . 25 HIS HB2 H 2.936 0.006 2 253 . 25 HIS HD2 H 7.074 0.004 1 254 . 25 HIS HE1 H 7.675 0.03 1 255 . 25 HIS H H 7.612 0.003 1 256 . 25 HIS N N 118.041 0.083 1 257 . 25 HIS C C 176.819 0.3 1 258 . 26 TRP CA C 55.493 0.107 1 259 . 26 TRP CB C 30.713 0.082 1 260 . 26 TRP CD1 C 124.433 0 1 261 . 26 TRP CE3 C 120.856 0 1 262 . 26 TRP CH2 C 125.931 0 1 263 . 26 TRP CZ2 C 113.165 0 1 264 . 26 TRP CZ3 C 122.456 0 1 265 . 26 TRP HA H 5.351 0.002 1 266 . 26 TRP HB3 H 3.509 0.002 2 267 . 26 TRP HB2 H 3.272 0.001 2 268 . 26 TRP HD1 H 6.572 0.006 1 269 . 26 TRP HE3 H 7.398 0 1 270 . 26 TRP HH2 H 6.197 0 1 271 . 26 TRP H H 7.868 0.004 1 272 . 26 TRP HE1 H 9.833 0.005 1 273 . 26 TRP HZ2 H 7.297 0 1 274 . 26 TRP HZ3 H 6.372 0 1 275 . 27 SER CA C 56.849 0.098 1 276 . 27 SER CB C 65.404 0.24 1 277 . 27 SER HA H 4.98 0.002 1 278 . 27 SER HB3 H 4.561 0.001 2 279 . 27 SER HB2 H 4.134 0.002 2 280 . 27 SER H H 9.344 0.003 1 281 . 27 SER N N 122.158 0.115 1 282 . 27 SER C C 175.839 0.3 1 283 . 28 THR CA C 65.855 0.159 1 284 . 28 THR CB C 67.912 0.042 1 285 . 28 THR CG2 C 21.648 0.058 1 286 . 28 THR HA H 4.461 0.002 1 287 . 28 THR HB H 4.191 0.002 1 288 . 28 THR HG2 H 1.164 0.009 1 289 . 28 THR H H 8.989 0.004 1 290 . 28 THR N N 116.197 0.078 1 291 . 28 THR C C 176.823 0.3 1 292 . 29 ASP CA C 57.406 0.114 1 293 . 29 ASP CB C 40.643 0.077 1 294 . 29 ASP HA H 4.484 0.004 1 295 . 29 ASP HB3 H 2.699 0.004 2 296 . 29 ASP HB2 H 2.568 0.005 2 297 . 29 ASP H H 8.203 0.005 1 298 . 29 ASP N N 118.541 0.09 1 299 . 30 GLN CA C 58.503 0.073 1 300 . 30 GLN CB C 25.973 0.079 1 301 . 30 GLN CG C 34.934 0.057 1 302 . 30 GLN HA H 3.994 0.007 1 303 . 30 GLN HB3 H 2.486 0.001 2 304 . 30 GLN HB2 H 1.404 0.002 2 305 . 30 GLN HG3 H 2.15 0.005 2 306 . 30 GLN HG2 H 2.497 0.003 2 307 . 30 GLN H H 7.727 0.002 1 308 . 30 GLN HE21 H 7.502 0.003 1 309 . 30 GLN HE22 H 6.91 0.001 1 310 . 30 GLN N N 120.76 0.054 1 311 . 30 GLN NE2 N 109.941 0.078 1 312 . 30 GLN C C 179.839 0.3 1 313 . 31 VAL CA C 68.044 0.042 1 314 . 31 VAL CB C 32.134 0.146 1 315 . 31 VAL CG1 C 21.838 0.036 1 316 . 31 VAL CG2 C 23.965 0.068 1 317 . 31 VAL HA H 4.301 0.002 1 318 . 31 VAL HB H 3.129 0.005 1 319 . 31 VAL HG1 H 1.52 0.004 1 320 . 31 VAL HG2 H 1.494 0.013 1 321 . 31 VAL H H 8.803 0.003 1 322 . 31 VAL N N 127.414 0.15 1 323 . 31 VAL C C 177.954 0.3 1 324 . 32 LEU CA C 58.309 0.098 1 325 . 32 LEU CB C 41.544 0.093 1 326 . 32 LEU CD1 C 25.318 0.058 1 327 . 32 LEU CD2 C 23.723 0.082 1 328 . 32 LEU CG C 27.047 0.078 1 329 . 32 LEU HA H 4.183 0.004 1 330 . 32 LEU HB3 H 1.624 0.004 2 331 . 32 LEU HB2 H 1.99 0.007 2 332 . 32 LEU HD1 H 0.953 0.008 2 333 . 32 LEU HD2 H 0.91 0.01 2 334 . 32 LEU HG H 1.988 0.008 1 335 . 32 LEU H H 8.237 0.004 1 336 . 32 LEU N N 118.444 0.089 1 337 . 33 HIS CA C 60.986 0.213 1 338 . 33 HIS CB C 31.01 0.125 1 339 . 33 HIS HA H 3.992 0.003 1 340 . 33 HIS HB3 H 3.117 0.004 2 341 . 33 HIS HB2 H 3.202 0.007 2 342 . 33 HIS HD2 H 7.313 0.003 1 343 . 33 HIS H H 8.114 0.005 1 344 . 33 HIS N N 118.59 0.128 1 345 . 33 HIS C C 177.107 0.3 1 346 . 33 HIS CD2 C 118.736 0.3 1 347 . 33 HIS CE1 C 138.519 0.3 1 348 . 33 HIS HE1 H 7.816 0.03 1 349 . 34 TRP CA C 60.737 0.09 1 350 . 34 TRP CB C 27.659 0.073 1 351 . 34 TRP CD1 C 126.191 0 1 352 . 34 TRP CE3 C 121.643 0 1 353 . 34 TRP CH2 C 123.453 0 1 354 . 34 TRP CZ2 C 114.834 0 1 355 . 34 TRP CZ3 C 120.654 0 1 356 . 34 TRP HA H 4.187 0.007 1 357 . 34 TRP HB3 H 3.81 0.002 2 358 . 34 TRP HB2 H 2.938 0.003 2 359 . 34 TRP HD1 H 5.723 0.005 1 360 . 34 TRP H H 7.552 0.003 1 361 . 34 TRP HE1 H 12.464 0.03 1 362 . 34 TRP C C 176.225 0.3 1 363 . 34 TRP HE3 H 8.209 0.03 1 364 . 34 TRP HH2 H 7.004 0.03 1 365 . 34 TRP HZ2 H 7.921 0.03 1 366 . 34 TRP HZ3 H 7.043 0.03 1 367 . 35 VAL CA C 66.46 0.087 1 368 . 35 VAL CB C 31.773 0.086 1 369 . 35 VAL CG1 C 22.507 0.065 1 370 . 35 VAL CG2 C 24.195 0.074 1 371 . 35 VAL HA H 2.6 0.005 1 372 . 35 VAL HB H 2.131 0.008 1 373 . 35 VAL HG1 H 0.76 0.009 1 374 . 35 VAL HG2 H 1.219 0.008 1 375 . 35 VAL H H 8.419 0.003 1 376 . 35 VAL N N 118.139 0.079 1 377 . 35 VAL C C 178.104 0.3 1 378 . 36 VAL CA C 66.538 0.049 1 379 . 36 VAL CB C 31.615 0.093 1 380 . 36 VAL CG1 C 21.312 0.057 1 381 . 36 VAL CG2 C 23.302 0.069 1 382 . 36 VAL HA H 3.527 0.001 1 383 . 36 VAL HB H 2.033 0.007 1 384 . 36 VAL HG1 H 0.909 0.008 1 385 . 36 VAL HG2 H 1.062 0.008 1 386 . 36 VAL H H 8.075 0.002 1 387 . 36 VAL N N 117.045 0.062 1 388 . 36 VAL C C 177.913 0.3 1 389 . 37 TRP CA C 62.95 0.136 1 390 . 37 TRP CB C 30.028 0.467 1 391 . 37 TRP CD1 C 127.266 0 1 392 . 37 TRP CE3 C 121.825 0 1 393 . 37 TRP CH2 C 120.154 0 1 394 . 37 TRP CZ2 C 114.137 0 1 395 . 37 TRP CZ3 C 124.639 0 1 396 . 37 TRP HA H 3.897 0.002 1 397 . 37 TRP HB3 H 3.616 0.001 2 398 . 37 TRP HB2 H 3.156 0.003 2 399 . 37 TRP HD1 H 7.301 0.005 1 400 . 37 TRP H H 8.238 0.004 1 401 . 37 TRP HE1 H 10.246 0.03 1 402 . 37 TRP C C 179.161 0.3 1 403 . 37 TRP HE3 H 7.237 0.03 1 404 . 37 TRP HH2 H 6.69 0.03 1 405 . 37 TRP HZ2 H 7.322 0.03 1 406 . 37 TRP HZ3 H 7.366 0.03 1 407 . 38 VAL CA C 67.087 0.047 1 408 . 38 VAL CB C 31.296 0.07 1 409 . 38 VAL CG1 C 22.955 0.057 1 410 . 38 VAL CG2 C 23.364 0.058 1 411 . 38 VAL HA H 3.259 0.002 1 412 . 38 VAL HB H 1.625 0.007 1 413 . 38 VAL HG1 H 0.625 0.009 1 414 . 38 VAL HG2 H 0.476 0.007 1 415 . 38 VAL H H 8.764 0.003 1 416 . 38 VAL N N 120.517 0.118 1 417 . 38 VAL C C 178.168 0.3 1 418 . 39 MET CA C 60.042 0.172 1 419 . 39 MET CB C 33.333 0.063 1 420 . 39 MET CE C 16.598 0.046 1 421 . 39 MET CG C 31.786 0.045 1 422 . 39 MET HA H 3.874 0.003 1 423 . 39 MET HB2 H 2.175 0.004 1 424 . 39 MET HB3 H 2.175 0.004 1 425 . 39 MET HE H 1.969 0.004 1 426 . 39 MET HG3 H 2.316 0.012 2 427 . 39 MET HG2 H 2.797 0.003 2 428 . 39 MET H H 8.614 0.003 1 429 . 39 MET N N 117.758 0.066 1 430 . 39 MET C C 178.732 0.3 1 431 . 40 LYS CA C 58.513 0.307 1 432 . 40 LYS CB C 32.476 0.173 1 433 . 40 LYS CD C 29.19 0.254 1 434 . 40 LYS CG C 25.163 0.188 1 435 . 40 LYS HA H 4.022 0.008 1 436 . 40 LYS HB3 H 1.728 0.01 2 437 . 40 LYS HB2 H 1.823 0.008 2 438 . 40 LYS HD2 H 1.554 0.004 1 439 . 40 LYS HD3 H 1.554 0.004 1 440 . 40 LYS HE2 H 2.868 0.006 1 441 . 40 LYS HE3 H 2.868 0.006 1 442 . 40 LYS HG3 H 1.097 0.004 2 443 . 40 LYS HG2 H 1.365 0.005 2 444 . 40 LYS H H 7.847 0.004 1 445 . 40 LYS N N 118.118 0.082 1 446 . 40 LYS C C 179.629 0.3 1 447 . 40 LYS CE C 41.991 0.3 1 448 . 41 GLU CA C 58.24 0.085 1 449 . 41 GLU CB C 28.806 0.105 1 450 . 41 GLU CG C 34.083 0.065 1 451 . 41 GLU HA H 3.544 0.002 1 452 . 41 GLU HB3 H 1.168 0.006 2 453 . 41 GLU HB2 H 0.876 0.032 2 454 . 41 GLU HG3 H 1.386 0.006 2 455 . 41 GLU HG2 H 0.825 0.023 2 456 . 41 GLU H H 8.143 0.003 1 457 . 41 GLU N N 122.239 0.105 1 458 . 41 GLU C C 178.026 0.3 1 459 . 42 PHE CA C 57.756 0.152 1 460 . 42 PHE CB C 38.776 0.072 1 461 . 42 PHE HA H 4.503 0.002 1 462 . 42 PHE HB3 H 3.398 0.002 2 463 . 42 PHE HB2 H 2.588 0.005 2 464 . 42 PHE HD1 H 7.447 0.003 1 465 . 42 PHE HD2 H 7.447 0.003 1 466 . 42 PHE HE1 H 7.104 0.004 1 467 . 42 PHE HE2 H 7.104 0.004 1 468 . 42 PHE H H 7.936 0.003 1 469 . 42 PHE N N 113.017 0.058 1 470 . 42 PHE C C 174.175 0.3 1 471 . 42 PHE CD1 C 132.657 0.3 1 472 . 42 PHE CD2 C 132.657 0.3 1 473 . 42 PHE CE1 C 130.39 0.3 1 474 . 42 PHE CE2 C 130.39 0.3 1 475 . 42 PHE CZ C 129.198 0.3 1 476 . 42 PHE HZ H 7.14 0.03 1 477 . 43 SER CA C 58.563 0.065 1 478 . 43 SER CB C 61.191 0.041 1 479 . 43 SER HA H 4.04 0.002 1 480 . 43 SER HB2 H 3.974 0.005 1 481 . 43 SER HB3 H 3.974 0.005 1 482 . 43 SER H H 7.556 0.003 1 483 . 43 SER N N 115.467 0.081 1 484 . 43 SER C C 174.253 0.3 1 485 . 44 MET CA C 55.255 0.097 1 486 . 44 MET CB C 35.748 0.164 1 487 . 44 MET CE C 17.116 0.049 1 488 . 44 MET CG C 31.8 0.058 1 489 . 44 MET HA H 4.577 0.002 1 490 . 44 MET HB3 H 2.221 0.01 2 491 . 44 MET HB2 H 1.761 0.004 2 492 . 44 MET HE H 2.03 0.004 1 493 . 44 MET HG3 H 2.564 0.007 2 494 . 44 MET HG2 H 2.437 0.004 2 495 . 44 MET H H 8.792 0.004 1 496 . 44 MET N N 118.642 0.077 1 497 . 44 MET C C 176.089 0.3 1 498 . 45 THR CA C 60.963 0.085 1 499 . 45 THR CB C 70.471 0.204 1 500 . 45 THR CG2 C 21.246 0.053 1 501 . 45 THR HA H 4.466 0.001 1 502 . 45 THR HB H 4.274 0.003 1 503 . 45 THR HG2 H 1.11 0.008 1 504 . 45 THR H H 8.2 0.003 1 505 . 45 THR N N 110.91 0.069 1 506 . 45 THR C C 174.254 0.3 1 507 . 46 ASP CA C 54.912 0.128 1 508 . 46 ASP CB C 39.904 0.077 1 509 . 46 ASP HA H 4.457 0.002 1 510 . 46 ASP HB3 H 2.759 0.003 2 511 . 46 ASP HB2 H 2.656 0.001 2 512 . 46 ASP H H 8.429 0.004 1 513 . 46 ASP N N 118.671 0.086 1 514 . 46 ASP C C 174.785 0.3 1 515 . 47 ILE CA C 59.394 0.082 1 516 . 47 ILE CB C 39.261 0.101 1 517 . 47 ILE CD1 C 11.786 0.058 1 518 . 47 ILE CG1 C 26.893 0.085 1 519 . 47 ILE CG2 C 16.877 0.059 1 520 . 47 ILE HA H 4.126 0.001 1 521 . 47 ILE HB H 1.766 0.005 1 522 . 47 ILE HD1 H 0.623 0.01 1 523 . 47 ILE HG12 H 1.226 0.007 2 524 . 47 ILE HG13 H 1.094 0.004 2 525 . 47 ILE HG2 H 0.589 0.009 1 526 . 47 ILE H H 7.177 0.002 1 527 . 47 ILE N N 118.472 0.08 1 528 . 47 ILE C C 174.638 0.3 1 529 . 48 ASP CA C 52.733 0.075 1 530 . 48 ASP CB C 40.553 0.077 1 531 . 48 ASP HA H 4.709 0.003 1 532 . 48 ASP HB3 H 2.991 0.006 2 533 . 48 ASP HB2 H 2.626 0.004 2 534 . 48 ASP H H 8.371 0.003 1 535 . 48 ASP N N 125.723 0.129 1 536 . 48 ASP C C 176.666 0.3 1 537 . 49 LEU CA C 57.09 0.091 1 538 . 49 LEU CB C 41.47 0.097 1 539 . 49 LEU CD1 C 25.197 0.048 1 540 . 49 LEU CD2 C 23.702 0.059 1 541 . 49 LEU CG C 27.228 0.09 1 542 . 49 LEU HA H 3.98 0.002 1 543 . 49 LEU HB3 H 1.741 0.003 2 544 . 49 LEU HB2 H 1.606 0.007 2 545 . 49 LEU HD1 H 0.891 0.008 2 546 . 49 LEU HD2 H 0.783 0.01 2 547 . 49 LEU HG H 1.741 0.007 1 548 . 49 LEU H H 8.665 0.003 1 549 . 49 LEU N N 126.775 0.15 1 550 . 49 LEU C C 179.088 0.3 1 551 . 50 THR CA C 65.471 0.109 1 552 . 50 THR CB C 68.871 0.053 1 553 . 50 THR CG2 C 21.549 0.119 1 554 . 50 THR HB H 4.278 0.003 1 555 . 50 THR HG2 H 1.347 0.006 1 556 . 50 THR H H 8.442 0.003 1 557 . 50 THR N N 111.193 0.056 1 558 . 50 THR C C 177.024 0.3 1 559 . 50 THR HA H 4.057 0.03 1 560 . 51 THR CA C 62.637 0.064 1 561 . 51 THR CB C 69.061 0.038 1 562 . 51 THR CG2 C 22.192 0.053 1 563 . 51 THR HG2 H 1.273 0.007 1 564 . 51 THR H H 7.415 0.003 1 565 . 51 THR N N 110.484 0.077 1 566 . 51 THR C C 174.556 0.3 1 567 . 51 THR HA H 4.341 0.03 1 568 . 51 THR HB H 4.35 0.03 1 569 . 52 LEU CA C 53.971 0.076 1 570 . 52 LEU CB C 42.459 0.069 1 571 . 52 LEU CD1 C 26.365 0.078 1 572 . 52 LEU CD2 C 22.879 0.058 1 573 . 52 LEU CG C 26.54 0.084 1 574 . 52 LEU HA H 4.541 0.001 1 575 . 52 LEU HB3 H 2.129 0.004 2 576 . 52 LEU HB2 H 1.412 0.005 2 577 . 52 LEU HD1 H 0.866 0.01 2 578 . 52 LEU HD2 H 0.843 0.008 2 579 . 52 LEU HG H 1.575 0.008 1 580 . 52 LEU H H 7.286 0.003 1 581 . 52 LEU N N 121.92 0.099 1 582 . 52 LEU C C 174.421 0.3 1 583 . 53 ASN CA C 52.029 0.075 1 584 . 53 ASN CB C 37.057 0.076 1 585 . 53 ASN HB3 H 2.977 0.004 2 586 . 53 ASN HB2 H 2.646 0.001 2 587 . 53 ASN H H 7.505 0.003 1 588 . 53 ASN N N 119.777 0.1 1 589 . 53 ASN ND2 N 109.953 0 1 590 . 53 ASN C C 174.743 0.3 1 591 . 53 ASN HA H 4.902 0.03 1 592 . 53 ASN HD21 H 7.353 0.03 1 593 . 53 ASN HD22 H 6.669 0.03 1 594 . 54 ILE CA C 59.31 0.095 1 595 . 54 ILE CB C 41.746 0.102 1 596 . 54 ILE CD1 C 13.162 0.053 1 597 . 54 ILE CG1 C 24.547 0.163 1 598 . 54 ILE CG2 C 17.919 0.077 1 599 . 54 ILE HA H 4.709 0.003 1 600 . 54 ILE HB H 2.049 0.008 1 601 . 54 ILE HD1 H 0.796 0.007 1 602 . 54 ILE HG12 H 1.567 0.006 2 603 . 54 ILE HG13 H 0.994 0.007 2 604 . 54 ILE HG2 H 0.849 0.009 1 605 . 54 ILE H H 8.132 0.003 1 606 . 54 ILE N N 116.282 0.053 1 607 . 54 ILE C C 172.693 0.3 1 608 . 55 SER CA C 57.817 0.115 1 609 . 55 SER CB C 65.76 0.083 1 610 . 55 SER HA H 4.207 0.016 1 611 . 55 SER HB2 H 4.439 0.021 1 612 . 55 SER HB3 H 4.439 0.021 1 613 . 55 SER H H 8.463 0.004 1 614 . 55 SER N N 113.632 0.074 1 615 . 55 SER C C 175.511 0.3 1 616 . 56 GLY CA C 47.987 0.084 1 617 . 56 GLY HA3 H 4.554 0.002 2 618 . 56 GLY HA2 H 3.586 0.003 2 619 . 56 GLY H H 8.632 0.004 1 620 . 56 GLY N N 108.655 0.083 1 621 . 56 GLY C C 175.946 0.3 1 622 . 57 ARG CA C 59.656 0.091 1 623 . 57 ARG CB C 29.777 0.06 1 624 . 57 ARG CD C 43.063 0.083 1 625 . 57 ARG CG C 26.976 0.033 1 626 . 57 ARG HA H 3.864 0.006 1 627 . 57 ARG HB3 H 1.95 0.006 2 628 . 57 ARG HB2 H 1.768 0.006 2 629 . 57 ARG HD2 H 3.201 0.005 1 630 . 57 ARG HD3 H 3.201 0.005 1 631 . 57 ARG HG2 H 1.617 0.006 1 632 . 57 ARG HG3 H 1.617 0.006 1 633 . 57 ARG H H 8.213 0.003 1 634 . 57 ARG N N 121.907 0.106 1 635 . 57 ARG C C 178.931 0.3 1 636 . 58 GLU CA C 59.094 0.003 1 637 . 58 GLU CB C 29.937 0.085 1 638 . 58 GLU CG C 37.184 0.128 1 639 . 58 GLU HA H 3.972 0.003 1 640 . 58 GLU HB3 H 2.057 0.005 2 641 . 58 GLU HB2 H 2.295 0.003 2 642 . 58 GLU H H 7.49 0.003 1 643 . 58 GLU N N 120.101 0.092 1 644 . 58 GLU C C 179.808 0.3 1 645 . 58 GLU HG2 H 2.257 0.03 1 646 . 58 GLU HG3 H 2.257 0.03 1 647 . 59 LEU CA C 58.605 0.122 1 648 . 59 LEU CB C 42.894 0.086 1 649 . 59 LEU CD1 C 27.252 0.073 1 650 . 59 LEU CD2 C 23.216 0.065 1 651 . 59 LEU CG C 26.69 0.046 1 652 . 59 LEU HA H 4.022 0.003 1 653 . 59 LEU HB3 H 2.215 0.005 2 654 . 59 LEU HB2 H 1.573 0.009 2 655 . 59 LEU HD1 H 0.879 0.009 2 656 . 59 LEU HD2 H 1.234 0.008 2 657 . 59 LEU HG H 1.577 0.007 1 658 . 59 LEU H H 8.897 0.004 1 659 . 59 LEU N N 122.873 0.112 1 660 . 59 LEU C C 178.629 0.3 1 661 . 60 CYS CA C 62.901 0.139 1 662 . 60 CYS CB C 27.701 0.115 1 663 . 60 CYS HA H 4.065 0.002 1 664 . 60 CYS HB2 H 2.72 0.006 1 665 . 60 CYS HB3 H 2.72 0.006 1 666 . 60 CYS H H 8.154 0.003 1 667 . 60 CYS N N 112.252 0.068 1 668 . 60 CYS C C 174.077 0.3 1 669 . 61 SER CA C 59.011 0.072 1 670 . 61 SER CB C 64.032 0.157 1 671 . 61 SER HA H 4.501 0.002 1 672 . 61 SER HB2 H 4.024 0.003 1 673 . 61 SER HB3 H 4.024 0.003 1 674 . 61 SER H H 7.522 0.004 1 675 . 61 SER N N 114.276 0.071 1 676 . 61 SER C C 174.089 0.3 1 677 . 62 LEU CA C 54.847 0.099 1 678 . 62 LEU CB C 42.592 0.062 1 679 . 62 LEU CD1 C 26.625 0.077 1 680 . 62 LEU CD2 C 22.707 0.169 1 681 . 62 LEU CG C 25.943 0.062 1 682 . 62 LEU HA H 4.585 0.004 1 683 . 62 LEU HB3 H 2.243 0.008 2 684 . 62 LEU HB2 H 1.614 0.007 2 685 . 62 LEU HD1 H 1.021 0.007 2 686 . 62 LEU HD2 H 0.863 0.007 2 687 . 62 LEU HG H 2.258 0.009 1 688 . 62 LEU H H 7.113 0.002 1 689 . 62 LEU N N 121.738 0.108 1 690 . 62 LEU C C 177.546 0.3 1 691 . 63 ASN CA C 51.487 0.075 1 692 . 63 ASN CB C 38.609 0.056 1 693 . 63 ASN HA H 4.954 0.003 1 694 . 63 ASN HB3 H 3.2 0.003 2 695 . 63 ASN HB2 H 2.98 0.001 2 696 . 63 ASN H H 8.929 0.004 1 697 . 63 ASN N N 121.446 0.101 1 698 . 63 ASN ND2 N 111.545 0 1 699 . 63 ASN C C 174.9 0.3 1 700 . 63 ASN HD21 H 7.424 0.03 1 701 . 63 ASN HD22 H 6.846 0.03 1 702 . 64 GLN CA C 59.921 0.114 1 703 . 64 GLN CB C 28.649 0.099 1 704 . 64 GLN CD C 179.658 0.006 1 705 . 64 GLN CG C 33.292 0.032 1 706 . 64 GLN HA H 2.241 0.006 1 707 . 64 GLN HB2 H 1.562 0.006 1 708 . 64 GLN HB3 H 1.562 0.006 1 709 . 64 GLN HG3 H 1.436 0.004 2 710 . 64 GLN HG2 H 0.781 0.008 2 711 . 64 GLN H H 8.495 0.003 1 712 . 64 GLN HE21 H 6.349 0.002 1 713 . 64 GLN HE22 H 6.756 0.002 1 714 . 64 GLN N N 119.834 0.082 1 715 . 64 GLN NE2 N 110.643 0.238 1 716 . 64 GLN C C 176.898 0.3 1 717 . 65 GLU CA C 59.857 0.087 1 718 . 65 GLU CB C 28.829 0.054 1 719 . 65 GLU CG C 36.668 0.122 1 720 . 65 GLU HA H 3.884 0.003 1 721 . 65 GLU HB2 H 1.973 0.003 1 722 . 65 GLU HB3 H 1.973 0.003 1 723 . 65 GLU HG2 H 2.265 0.005 1 724 . 65 GLU HG3 H 2.265 0.005 1 725 . 65 GLU H H 8.226 0.004 1 726 . 65 GLU N N 117.274 0.08 1 727 . 65 GLU C C 179.477 0.3 1 728 . 66 ASP CA C 56.935 0.09 1 729 . 66 ASP CB C 41.166 0.08 1 730 . 66 ASP HA H 4.394 0.001 1 731 . 66 ASP HB3 H 2.844 0.004 2 732 . 66 ASP HB2 H 2.704 0.005 2 733 . 66 ASP H H 8.318 0.005 1 734 . 66 ASP N N 120.084 0.107 1 735 . 66 ASP C C 179.389 0.3 1 736 . 67 PHE CA C 62.868 0.083 1 737 . 67 PHE CB C 39.637 0.062 1 738 . 67 PHE HA H 3.899 0.002 1 739 . 67 PHE HB3 H 2.903 0.004 2 740 . 67 PHE HB2 H 2.805 0.003 2 741 . 67 PHE HD1 H 6.931 0.004 1 742 . 67 PHE HD2 H 6.931 0.004 1 743 . 67 PHE HE1 H 7.405 0.003 1 744 . 67 PHE HE2 H 7.405 0.003 1 745 . 67 PHE H H 8.728 0.003 1 746 . 67 PHE N N 122.445 0.117 1 747 . 67 PHE C C 177.157 0.3 1 748 . 67 PHE CD1 C 132.28 0.3 1 749 . 67 PHE CD2 C 132.28 0.3 1 750 . 67 PHE CE1 C 130.884 0.3 1 751 . 67 PHE CE2 C 130.884 0.3 1 752 . 67 PHE CZ C 128.487 0.3 1 753 . 67 PHE HZ H 7.32 0.03 1 754 . 68 PHE CA C 59.041 0.088 1 755 . 68 PHE CB C 37.848 0.082 1 756 . 68 PHE HB3 H 3.219 0.002 2 757 . 68 PHE HB2 H 3.034 0.001 2 758 . 68 PHE HD1 H 7.427 0.003 1 759 . 68 PHE HD2 H 7.427 0.003 1 760 . 68 PHE HE1 H 7.028 0.006 1 761 . 68 PHE HE2 H 7.028 0.006 1 762 . 68 PHE H H 8.357 0.003 1 763 . 68 PHE N N 116.475 0.084 1 764 . 68 PHE C C 177.889 0.3 1 765 . 68 PHE CD1 C 131.391 0.3 1 766 . 68 PHE CD2 C 131.391 0.3 1 767 . 68 PHE CE1 C 130.476 0.3 1 768 . 68 PHE CE2 C 130.476 0.3 1 769 . 68 PHE CZ C 128.893 0.3 1 770 . 68 PHE HA H 4.398 0.03 1 771 . 68 PHE HZ H 7.191 0.03 1 772 . 69 GLN CA C 58.518 0.398 1 773 . 69 GLN CB C 28.654 0.094 1 774 . 69 GLN CG C 34.157 0.094 1 775 . 69 GLN HA H 4.13 0.005 1 776 . 69 GLN HB2 H 2.227 0.005 1 777 . 69 GLN HB3 H 2.227 0.005 1 778 . 69 GLN HG3 H 2.585 0.005 2 779 . 69 GLN HG2 H 2.456 0.001 2 780 . 69 GLN H H 7.658 0.003 1 781 . 69 GLN HE21 H 7.473 0.006 1 782 . 69 GLN N N 117.875 0.08 1 783 . 69 GLN NE2 N 112.008 0.001 1 784 . 69 GLN HE22 H 6.794 0.03 1 785 . 70 ARG CA C 57.997 0.081 1 786 . 70 ARG CB C 31.244 0.237 1 787 . 70 ARG CD C 43.429 0.084 1 788 . 70 ARG CG C 28.166 0.073 1 789 . 70 ARG HA H 4.157 0.007 1 790 . 70 ARG HB2 H 1.759 0.003 1 791 . 70 ARG HB3 H 1.759 0.003 1 792 . 70 ARG HD3 H 3.172 0.007 2 793 . 70 ARG HD2 H 2.966 0.006 2 794 . 70 ARG HG3 H 1.789 0.009 2 795 . 70 ARG HG2 H 1.657 0.013 2 796 . 70 ARG H H 7.308 0.004 1 797 . 70 ARG N N 117.666 0.111 1 798 . 70 ARG C C 176.463 0.3 1 799 . 71 VAL CA C 58.447 0.027 1 800 . 71 VAL CB C 31.114 0.06 1 801 . 71 VAL CG1 C 19.694 0.049 1 802 . 71 VAL CG2 C 22.483 0.058 1 803 . 71 VAL HA H 4.241 0.001 1 804 . 71 VAL HB H 1.736 0.008 1 805 . 71 VAL HG1 H 0.35 0.009 1 806 . 71 VAL HG2 H 0.675 0.008 1 807 . 71 VAL H H 8.245 0.002 1 808 . 71 VAL N N 118.385 0.111 1 809 . 72 PRO CA C 64.77 0.092 1 810 . 72 PRO CB C 31.88 0.055 1 811 . 72 PRO CD C 50.029 0.087 1 812 . 72 PRO CG C 27.482 0.082 1 813 . 72 PRO HA H 4.665 0.003 1 814 . 72 PRO HB3 H 2.414 0.003 2 815 . 72 PRO HB2 H 1.875 0.005 2 816 . 72 PRO HD3 H 3.623 0.002 2 817 . 72 PRO HD2 H 3.36 0.005 2 818 . 72 PRO HG2 H 2.044 0.003 1 819 . 72 PRO HG3 H 2.044 0.003 1 820 . 72 PRO C C 178.538 0.3 1 821 . 73 ARG C C 177.933 0.3 1 822 . 73 ARG CA C 55.23 0.102 1 823 . 73 ARG CB C 27.493 0.3 1 824 . 73 ARG CD C 42.957 0.3 1 825 . 73 ARG HA H 4.654 0.03 1 826 . 73 ARG HD2 H 3.287 0.03 1 827 . 73 ARG HD3 H 3.287 0.03 1 828 . 73 ARG HG2 H 1.669 0.03 1 829 . 73 ARG HG3 H 1.669 0.03 1 830 . 73 ARG H H 8.464 0.003 1 831 . 73 ARG N N 115.282 0.066 1 832 . 74 GLY CA C 47.113 0.081 1 833 . 74 GLY HA3 H 4.174 0.002 2 834 . 74 GLY HA2 H 3.677 0.002 2 835 . 74 GLY H H 7.962 0.003 1 836 . 74 GLY N N 105.595 0.094 1 837 . 74 GLY C C 174.848 0.3 1 838 . 75 GLU CA C 61.875 0.101 1 839 . 75 GLU CB C 28.733 0.154 1 840 . 75 GLU CG C 36.695 0.158 1 841 . 75 GLU HA H 4.27 0.003 1 842 . 75 GLU HB3 H 2.262 0.026 2 843 . 75 GLU HB2 H 2.147 0.005 2 844 . 75 GLU HG3 H 2.335 0.013 2 845 . 75 GLU HG2 H 2.418 0.005 2 846 . 75 GLU H H 9.45 0.004 1 847 . 75 GLU N N 124.842 0.131 1 848 . 75 GLU C C 178.715 0.3 1 849 . 76 ILE CA C 64.581 0.086 1 850 . 76 ILE CB C 37.51 0.091 1 851 . 76 ILE CD1 C 17 0.07 1 852 . 76 ILE CG1 C 29.124 0.092 1 853 . 76 ILE CG2 C 12.853 0.045 1 854 . 76 ILE HA H 3.72 0.003 1 855 . 76 ILE HB H 1.592 0.004 1 856 . 76 ILE HD1 H 0.107 0.01 1 857 . 76 ILE HG12 H 1.5 0.01 2 858 . 76 ILE HG13 H 0.908 0.008 2 859 . 76 ILE HG2 H 0.72 0.006 1 860 . 76 ILE H H 9.029 0.006 1 861 . 76 ILE N N 119.596 0.086 1 862 . 76 ILE C C 178.18 0.3 1 863 . 77 LEU CA C 58.499 0.098 1 864 . 77 LEU CB C 42.387 0.08 1 865 . 77 LEU CD1 C 26.616 0.052 1 866 . 77 LEU CD2 C 24.16 0.068 1 867 . 77 LEU CG C 28.119 0.099 1 868 . 77 LEU HA H 4.067 0.005 1 869 . 77 LEU HB3 H 2.216 0.005 2 870 . 77 LEU HB2 H 1.99 0.003 2 871 . 77 LEU HD1 H 0.806 0.007 2 872 . 77 LEU HD2 H 0.359 0.009 2 873 . 77 LEU HG H 1.461 0.008 1 874 . 77 LEU H H 6.972 0.003 1 875 . 77 LEU N N 118.648 0.082 1 876 . 77 LEU C C 177.798 0.3 1 877 . 78 TRP CA C 60.126 0.077 1 878 . 78 TRP CB C 29.894 0.083 1 879 . 78 TRP CD1 C 126.954 0 1 880 . 78 TRP CE3 C 119.903 0 1 881 . 78 TRP CH2 C 124.469 0 1 882 . 78 TRP CZ2 C 114.056 0 1 883 . 78 TRP CZ3 C 122.208 0 1 884 . 78 TRP HA H 3.792 0.002 1 885 . 78 TRP HB3 H 3.35 0.003 1 886 . 78 TRP HB2 H 3.08 0.002 1 887 . 78 TRP HD1 H 7.24 0.004 1 888 . 78 TRP H H 8.398 0.004 1 889 . 78 TRP HE1 H 9.901 0.004 1 890 . 78 TRP HE3 H 5.986 0.03 1 891 . 78 TRP HH2 H 7.084 0.03 1 892 . 78 TRP HZ2 H 7.349 0.03 1 893 . 78 TRP HZ3 H 6.715 0.03 1 894 . 79 SER CA C 61.591 0.065 1 895 . 79 SER CB C 63.049 0.152 1 896 . 79 SER HA H 4.136 0.002 1 897 . 79 SER HB3 H 4.027 0.006 2 898 . 79 SER HB2 H 3.962 0.009 2 899 . 79 SER H H 8.267 0.002 1 900 . 79 SER N N 111.921 0.05 1 901 . 79 SER C C 176.594 0.3 1 902 . 80 HIS CA C 62.21 0.124 1 903 . 80 HIS CB C 32.294 0.075 1 904 . 80 HIS HA H 4.272 0.002 1 905 . 80 HIS HB3 H 3.548 0.002 2 906 . 80 HIS HB2 H 3.335 0.002 2 907 . 80 HIS HD2 H 7.213 0.003 1 908 . 80 HIS H H 8.307 0.003 1 909 . 80 HIS N N 122.989 0.122 1 910 . 80 HIS C C 176.723 0.3 1 911 . 80 HIS CD2 C 116.046 0.3 1 912 . 80 HIS CE1 C 136.074 0.3 1 913 . 80 HIS HE1 H 7.32 0.03 1 914 . 81 LEU CA C 57.873 0.083 1 915 . 81 LEU CB C 40.754 0.071 1 916 . 81 LEU CD1 C 21.53 0.073 1 917 . 81 LEU CD2 C 25.709 0.057 1 918 . 81 LEU CG C 26.274 0.032 1 919 . 81 LEU HA H 3.723 0.003 1 920 . 81 LEU HB3 H 1.766 0.005 2 921 . 81 LEU HB2 H 1.596 0.006 2 922 . 81 LEU HD1 H 0.018 0.009 2 923 . 81 LEU HD2 H 0.458 0.009 2 924 . 81 LEU HG H 0.974 0.006 1 925 . 81 LEU H H 8.645 0.004 1 926 . 81 LEU N N 119.982 0.087 1 927 . 81 LEU C C 178.293 0.3 1 928 . 82 GLU CA C 59.306 0.114 1 929 . 82 GLU CB C 29.723 0.09 1 930 . 82 GLU CG C 36.627 0.136 1 931 . 82 GLU HA H 3.513 0.001 1 932 . 82 GLU HG2 H 1.527 0.003 2 933 . 82 GLU HG3 H 1.823 0.002 2 934 . 82 GLU H H 7.896 0.003 1 935 . 82 GLU N N 117.071 0.072 1 936 . 82 GLU C C 179.354 0.3 1 937 . 82 GLU HB2 H 1.766 0.03 1 938 . 82 GLU HB3 H 1.766 0.03 1 939 . 83 LEU CA C 57.971 0.16 1 940 . 83 LEU CB C 42.182 0.094 1 941 . 83 LEU CD1 C 25.788 0.054 1 942 . 83 LEU CD2 C 23.75 0.058 1 943 . 83 LEU CG C 26.643 0.099 1 944 . 83 LEU HA H 4.053 0.005 1 945 . 83 LEU HB3 H 1.976 0.011 2 946 . 83 LEU HB2 H 1.598 0.005 2 947 . 83 LEU HD1 H 1.015 0.008 2 948 . 83 LEU HD2 H 0.958 0.007 2 949 . 83 LEU HG H 1.917 0.008 1 950 . 83 LEU H H 7.436 0.002 1 951 . 83 LEU N N 118.989 0.09 1 952 . 83 LEU C C 179.008 0.3 1 953 . 84 LEU CA C 57.739 0.081 1 954 . 84 LEU CB C 42.443 0.062 1 955 . 84 LEU CD1 C 27.389 0.049 1 956 . 84 LEU CD2 C 23.596 0.067 1 957 . 84 LEU CG C 26.095 0.045 1 958 . 84 LEU HA H 3.912 0.002 1 959 . 84 LEU HB3 H 1.824 0.003 2 960 . 84 LEU HB2 H 1.187 0.007 2 961 . 84 LEU HD1 H 0.798 0.006 2 962 . 84 LEU HD2 H 0.953 0.007 2 963 . 84 LEU HG H 1.598 0.006 1 964 . 84 LEU H H 8.211 0.003 1 965 . 84 LEU N N 119.152 0.079 1 966 . 84 LEU C C 180.147 0.3 1 967 . 85 ARG CA C 59.254 0.076 1 968 . 85 ARG CB C 30.52 0.148 1 969 . 85 ARG CD C 43.713 0.08 1 970 . 85 ARG CG C 27.514 0.085 1 971 . 85 ARG HA H 3.744 0.003 1 972 . 85 ARG HB3 H 1.642 0.013 2 973 . 85 ARG HB2 H 1.757 0.007 2 974 . 85 ARG HD2 H 2.812 0.002 1 975 . 85 ARG HD3 H 2.812 0.002 1 976 . 85 ARG HG3 H 1.091 0.007 2 977 . 85 ARG HG2 H 1.848 0.01 2 978 . 85 ARG H H 8.088 0.003 1 979 . 85 ARG N N 115.082 0.084 1 980 . 85 ARG C C 178.156 0.3 1 981 . 86 LYS CA C 58.326 0.139 1 982 . 86 LYS CB C 32.318 0.435 1 983 . 86 LYS CD C 24.85 0.055 1 984 . 86 LYS CE C 41.908 0.015 1 985 . 86 LYS CG C 29.261 0.057 1 986 . 86 LYS HA H 4.014 0.008 1 987 . 86 LYS HB3 H 1.749 0.009 2 988 . 86 LYS HB2 H 1.784 0.027 2 989 . 86 LYS HD3 H 1.433 0.006 2 990 . 86 LYS HD2 H 1.265 0.006 2 991 . 86 LYS HE2 H 2.863 0.009 1 992 . 86 LYS HE3 H 2.863 0.009 1 993 . 86 LYS HG2 H 1.558 0.006 1 994 . 86 LYS HG3 H 1.558 0.006 1 995 . 86 LYS H H 7.882 0.003 1 996 . 86 LYS N N 119.401 0.1 1 997 . 86 LYS C C 178.02 0.3 1 998 . 87 TYR CA C 59.483 0.118 1 999 . 87 TYR CB C 38.068 0.075 1 1000 . 87 TYR HA H 4.389 0.004 1 1001 . 87 TYR HB3 H 3.119 0.007 2 1002 . 87 TYR HB2 H 2.942 0.012 2 1003 . 87 TYR HD1 H 7.163 0.003 1 1004 . 87 TYR HD2 H 7.163 0.003 1 1005 . 87 TYR HE1 H 6.71 0.004 1 1006 . 87 TYR HE2 H 6.71 0.004 1 1007 . 87 TYR H H 7.789 0.003 1 1008 . 87 TYR N N 118.999 0.091 1 1009 . 87 TYR CD1 C 133.22 0.3 1 1010 . 87 TYR CD2 C 133.22 0.3 1 1011 . 87 TYR CE1 C 117.89 0.3 1 1012 . 87 TYR CE2 C 117.89 0.3 1 1013 . 88 VAL CA C 63.42 0.068 1 1014 . 88 VAL CB C 32.247 0.127 1 1015 . 88 VAL CG1 C 21.235 0.105 1 1016 . 88 VAL CG2 C 21.384 0.078 1 1017 . 88 VAL HA H 3.967 0.002 1 1018 . 88 VAL HB H 2.144 0.005 1 1019 . 88 VAL HG1 H 0.955 0.007 1 1020 . 88 VAL HG2 H 0.918 0.007 1 1021 . 88 VAL H H 7.311 0.003 1 1022 . 88 VAL N N 117.695 0.079 1 1023 . 88 VAL C C 176.244 0.3 1 1024 . 89 LEU CA C 55.175 0.1 1 1025 . 89 LEU CB C 42.378 0.107 1 1026 . 89 LEU CD1 C 24.748 0.082 1 1027 . 89 LEU CD2 C 23.391 0.043 1 1028 . 89 LEU CG C 26.831 0.085 1 1029 . 89 LEU HA H 4.304 0.003 1 1030 . 89 LEU HB2 H 1.6 0.003 1 1031 . 89 LEU HB3 H 1.6 0.003 1 1032 . 89 LEU HD1 H 0.874 0.005 2 1033 . 89 LEU HD2 H 0.847 0.01 2 1034 . 89 LEU HG H 1.609 0.003 1 1035 . 89 LEU H H 7.704 0.003 1 1036 . 89 LEU N N 122.77 0.112 1 1037 . 89 LEU C C 176.799 0.3 1 1038 . 90 ALA CA C 52.421 0.104 1 1039 . 90 ALA CB C 19.344 0.104 1 1040 . 90 ALA HB H 1.377 0.007 1 1041 . 90 ALA H H 7.927 0.002 1 1042 . 90 ALA N N 124.561 0.133 1 1043 . 90 ALA C C 176.584 0.3 1 1044 . 90 ALA HA H 4.372 0.03 1 1045 . 91 SER CA C 59.936 0.013 1 1046 . 91 SER CB C 64.905 0.063 1 1047 . 91 SER HB2 H 3.819 0.008 1 1048 . 91 SER HB3 H 3.819 0.008 1 1049 . 91 SER H H 7.758 0.002 1 1050 . 91 SER N N 120.876 0.19 1 1051 . 91 SER HA H 4.239 0.03 1 stop_ save_