data_6395 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the Cis and Trans Isomer of the Beta Domain of Bacillus stearothermophilus DivIB ; _BMRB_accession_number 6395 _BMRB_flat_file_name bmr6395.str _Entry_type original _Submission_date 2004-11-17 _Accession_date 2004-11-22 _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 Robson Scott A. . 2 Gorbatyuk Vitaliy Y. . 3 Maciejewski Mark W. . 4 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1404 "13C chemical shifts" 973 "15N chemical shifts" 242 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-08-01 update author 'addition of cis isomer' 2005-07-07 update author 'revision of the title and table' 2004-12-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Backbone and side-chain 1H, 15N, and 13C assignments for the beta domain of the bacterial cell division protein DivIB ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15803402 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robson Scott A. . 2 Gorbatyuk Vitaliy Y. . 3 Maciejewski Mark W. . 4 King Glenn F. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 261 _Page_last 262 _Year 2005 _Details . loop_ _Keyword DivIB NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly_DivIB _Saveframe_category molecular_system _Mol_system_name 'DivIB monomer' _Abbreviation_common 'DivIB monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DivIB beta domain, trans isomer' $DivIB_beta_domain 'DivIB beta domain, cis isomer' $DivIB_beta_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Bacterial cell division' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DivIB_beta_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DivIB beta domain' _Abbreviation_common 'DivIB beta domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GSEWRRIAYVYDRQTFFPLL ENGRLLKQEGTKTAPSDAPV LVGWKDGDAIAEMTGQLAEL PAAVLGAMSEIHYKPTREYE DRVIVYMNDGYEVSATIRQF ADKLSHYPAIAAALDRNVK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 115 GLY 2 116 SER 3 117 GLU 4 118 TRP 5 119 ARG 6 120 ARG 7 121 ILE 8 122 ALA 9 123 TYR 10 124 VAL 11 125 TYR 12 126 ASP 13 127 ARG 14 128 GLN 15 129 THR 16 130 PHE 17 131 PHE 18 132 PRO 19 133 LEU 20 134 LEU 21 135 GLU 22 136 ASN 23 137 GLY 24 138 ARG 25 139 LEU 26 140 LEU 27 141 LYS 28 142 GLN 29 143 GLU 30 144 GLY 31 145 THR 32 146 LYS 33 147 THR 34 148 ALA 35 149 PRO 36 150 SER 37 151 ASP 38 152 ALA 39 153 PRO 40 154 VAL 41 155 LEU 42 156 VAL 43 157 GLY 44 158 TRP 45 159 LYS 46 160 ASP 47 161 GLY 48 162 ASP 49 163 ALA 50 164 ILE 51 165 ALA 52 166 GLU 53 167 MET 54 168 THR 55 169 GLY 56 170 GLN 57 171 LEU 58 172 ALA 59 173 GLU 60 174 LEU 61 175 PRO 62 176 ALA 63 177 ALA 64 178 VAL 65 179 LEU 66 180 GLY 67 181 ALA 68 182 MET 69 183 SER 70 184 GLU 71 185 ILE 72 186 HIS 73 187 TYR 74 188 LYS 75 189 PRO 76 190 THR 77 191 ARG 78 192 GLU 79 193 TYR 80 194 GLU 81 195 ASP 82 196 ARG 83 197 VAL 84 198 ILE 85 199 VAL 86 200 TYR 87 201 MET 88 202 ASN 89 203 ASP 90 204 GLY 91 205 TYR 92 206 GLU 93 207 VAL 94 208 SER 95 209 ALA 96 210 THR 97 211 ILE 98 212 ARG 99 213 GLN 100 214 PHE 101 215 ALA 102 216 ASP 103 217 LYS 104 218 LEU 105 219 SER 106 220 HIS 107 221 TYR 108 222 PRO 109 223 ALA 110 224 ILE 111 225 ALA 112 226 ALA 113 227 ALA 114 228 LEU 115 229 ASP 116 230 ARG 117 231 ASN 118 232 VAL 119 233 LYS 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 PDB 1YR1 "Structure Of The Major Extracytoplasmic Domain Of The Trans Isomer Of The Bacterial Cell Division Protein Divib From Geobacillu" 100.00 119 100.00 100.00 1.85e-81 PDB 2ALJ "Structure Of The Cis Confomer Of The Major Extracytoplasmic Domain Of The Bacterial Cell Division Protein Divib From Geobacillu" 100.00 119 100.00 100.00 1.85e-81 DBJ BAD75405 "cell-division initiation protein (septum formation) [Geobacillus kaustophilus HTA426]" 98.32 261 100.00 100.00 1.25e-78 DBJ GAD14544 "cell division protein FtsQ [Geobacillus kaustophilus GBlys]" 98.32 294 100.00 100.00 1.02e-78 DBJ GAJ59556 "cell-division initiation protein septum formation [Geobacillus thermoleovorans B23]" 98.32 294 100.00 100.00 1.02e-78 EMBL CAJ75583 "hypothetical protein, partial [Geobacillus thermoleovorans]" 98.32 294 100.00 100.00 1.02e-78 GB ACX78517 "cell division protein FtsQ [Geobacillus sp. Y412MC61]" 98.32 323 99.15 99.15 1.54e-77 GB ADI27411 "cell division protein FtsQ [Geobacillus sp. C56-T3]" 98.32 328 100.00 100.00 1.70e-78 GB ADU93491 "cell division protein FtsQ [Geobacillus sp. Y412MC52]" 98.32 277 99.15 99.15 1.53e-77 GB AEV18620 "Cell division protein FtsQ [Geobacillus thermoleovorans CCB_US3_UF5]" 98.32 294 100.00 100.00 1.02e-78 GB AGE21595 "division initiation protein [Geobacillus sp. GHH01]" 98.32 328 100.00 100.00 1.68e-78 REF WP_011230620 "MULTISPECIES: cell division protein FtsQ [Geobacillus]" 98.32 261 100.00 100.00 1.25e-78 REF WP_013145845 "cell division protein FtsQ [Geobacillus sp. C56-T3]" 98.32 328 100.00 100.00 1.70e-78 REF WP_013523339 "cell division protein FtsQ [Geobacillus sp. Y412MC52]" 98.32 277 99.15 99.15 1.53e-77 REF WP_014195375 "cell division protein FtsQ [Geobacillus thermoleovorans]" 98.32 294 100.00 100.00 1.02e-78 REF WP_015374358 "MULTISPECIES: division initiation protein [Geobacillus]" 98.32 328 100.00 100.00 1.68e-78 SP Q5L0X5 "RecName: Full=Cell division protein DivIB [Geobacillus kaustophilus HTA426]" 98.32 261 100.00 100.00 1.25e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DivIB_beta_domain 'Bacillus stearothermophilus' 1422 Bacteria . Bacillus stearothermophilus 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 $DivIB_beta_domain 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 Plasmid pGEX-2T 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 $DivIB_beta_domain 1 mM '[U-13C; U-15N]' 'Sodium phosphate' 10 mM . NaCl 150 mM . 'Sodium azide' 1 mM . EDTA 10 um . AEBSF 10 um . D2O 7 '% v/v' . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DivIB_beta_domain 1 mM [U-15N] 'Sodium phosphate' 10 mM . NaCl 150 mM . 'Sodium azide' 1 mM . EDTA 10 um . AEBSF 10 um . D2O 7 '% v/v' . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name nmrPipe _Version 1.0 loop_ _Task 'NMR data processing' stop_ _Details ; NMRPipe was used with an in-house script generator (see http://sbtools.uchc.edu/nmr/pipe_generator/). ; save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1..3.13 loop_ _Task 'resonance assignment' integration stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_500 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N-edited_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-edited HSQC' _Sample_label . save_ save_3D_CBCA(CO)HN_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)HN' _Sample_label . save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_(H)CC(CO)HN-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)HN-TOCSY' _Sample_label . save_ save_3D_H(CC)(CO)HN-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)HN-TOCSY' _Sample_label . save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_15N-edited_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-HSQC' _Sample_label . save_ save_3D_13C-edited_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY-HSQC' _Sample_label . save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNCACO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-edited HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)HN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)HN-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)HN-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 308 1 K pressure 1 0.02 atm 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $Citation_1 $Citation_1 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $Citation_1 $Citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $Citation_1 $Citation_1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 15N-edited HSQC' '3D CBCA(CO)HN' '3D HNCACB' '3D (H)CC(CO)HN-TOCSY' '3D H(CC)(CO)HN-TOCSY' '3D HCCH-TOCSY' '3D 15N-edited NOESY-HSQC' '3D 13C-edited NOESY-HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D HNHA' '3D HNHB' '3D HNCO' '3D HNCACO' stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'DivIB beta domain, trans isomer' _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 GLY CA C 43.4 0.2 1 2 . 1 GLY HA2 H 3.97 0.01 1 3 . 1 GLY HA3 H 3.97 0.01 1 4 . 2 SER CA C 58.2 0.2 1 5 . 2 SER HA H 4.45 0.01 1 6 . 2 SER CB C 63.9 0.2 1 7 . 2 SER HB2 H 3.82 0.01 2 8 . 2 SER HB3 H 3.77 0.01 2 9 . 2 SER C C 174.0 0.2 1 10 . 3 GLU N N 123.0 0.2 1 11 . 3 GLU H H 8.44 0.01 1 12 . 3 GLU CA C 56.6 0.2 1 13 . 3 GLU HA H 4.21 0.01 1 14 . 3 GLU CB C 29.9 0.2 1 15 . 3 GLU HB2 H 1.85 0.01 2 16 . 3 GLU HB3 H 1.76 0.01 2 17 . 3 GLU CG C 35.8 0.2 1 18 . 3 GLU HG2 H 2.09 0.01 2 19 . 3 GLU HG3 H 2.03 0.01 2 20 . 3 GLU C C 175.7 0.2 1 21 . 4 TRP N N 120.3 0.2 1 22 . 4 TRP H H 7.79 0.01 1 23 . 4 TRP CA C 56.1 0.2 1 24 . 4 TRP HA H 4.91 0.01 1 25 . 4 TRP CB C 31.8 0.2 1 26 . 4 TRP HB2 H 3.29 0.01 2 27 . 4 TRP HB3 H 3.19 0.01 2 28 . 4 TRP NE1 N 129.2 0.2 1 29 . 4 TRP HD1 H 7.29 0.01 1 30 . 4 TRP HE3 H 7.72 0.01 1 31 . 4 TRP HE1 H 10.13 0.01 1 32 . 4 TRP HZ3 H 7.22 0.01 1 33 . 4 TRP HZ2 H 7.56 0.01 1 34 . 4 TRP HH2 H 7.30 0.01 1 35 . 4 TRP C C 175.8 0.2 1 36 . 5 ARG N N 123.1 0.2 1 37 . 5 ARG H H 9.17 0.01 1 38 . 5 ARG CA C 56.3 0.2 1 39 . 5 ARG HA H 4.38 0.01 1 40 . 5 ARG CB C 31.7 0.2 1 41 . 5 ARG HB2 H 1.78 0.01 1 42 . 5 ARG HB3 H 1.78 0.01 1 43 . 5 ARG CG C 27.5 0.2 1 44 . 5 ARG HG2 H 1.67 0.01 1 45 . 5 ARG HG3 H 1.67 0.01 1 46 . 5 ARG CD C 43.9 0.2 1 47 . 5 ARG HD2 H 3.30 0.01 1 48 . 5 ARG HD3 H 3.30 0.01 1 49 . 5 ARG NE N 122.7 0.2 1 50 . 5 ARG HE H 7.24 0.01 1 51 . 5 ARG C C 176.1 0.2 1 52 . 6 ARG N N 123.8 0.2 1 53 . 6 ARG H H 8.57 0.01 1 54 . 6 ARG CA C 56.6 0.2 1 55 . 6 ARG HA H 4.50 0.01 1 56 . 6 ARG CB C 29.6 0.2 1 57 . 6 ARG HB2 H 1.79 0.01 2 58 . 6 ARG HB3 H 1.67 0.01 2 59 . 6 ARG CG C 27.8 0.2 1 60 . 6 ARG HG2 H 1.35 0.01 1 61 . 6 ARG HG3 H 1.35 0.01 1 62 . 6 ARG CD C 43.7 0.2 1 63 . 6 ARG HD2 H 3.16 0.01 2 64 . 6 ARG HD3 H 3.08 0.01 2 65 . 6 ARG NE N 122.6 0.2 1 66 . 6 ARG HE H 7.37 0.01 1 67 . 6 ARG C C 175.7 0.2 1 68 . 7 ILE N N 120.1 0.2 1 69 . 7 ILE H H 8.40 0.01 1 70 . 7 ILE CA C 60.0 0.2 1 71 . 7 ILE HA H 4.51 0.01 1 72 . 7 ILE CB C 40.7 0.2 1 73 . 7 ILE HB H 1.81 0.01 1 74 . 7 ILE HG2 H 0.80 0.01 1 75 . 7 ILE CG2 C 18.8 0.2 1 76 . 7 ILE CG1 C 27.7 0.2 1 77 . 7 ILE HG12 H 1.69 0.01 1 78 . 7 ILE HG13 H 1.69 0.01 1 79 . 7 ILE HD1 H 0.80 0.01 1 80 . 7 ILE CD1 C 14.8 0.2 1 81 . 7 ILE C C 172.5 0.2 1 82 . 8 ALA N N 116.1 0.2 1 83 . 8 ALA H H 7.47 0.01 1 84 . 8 ALA CA C 51.5 0.2 1 85 . 8 ALA HA H 4.71 0.01 1 86 . 8 ALA HB H 1.29 0.01 1 87 . 8 ALA CB C 21.6 0.2 1 88 . 8 ALA C C 174.4 0.2 1 89 . 9 TYR N N 114.8 0.2 1 90 . 9 TYR H H 8.65 0.01 1 91 . 9 TYR CA C 56.6 0.2 1 92 . 9 TYR HA H 5.45 0.01 1 93 . 9 TYR CB C 43.1 0.2 1 94 . 9 TYR HB2 H 2.83 0.01 1 95 . 9 TYR HB3 H 2.83 0.01 1 96 . 9 TYR HD1 H 6.75 0.01 1 97 . 9 TYR HD2 H 6.75 0.01 1 98 . 9 TYR HE1 H 6.82 0.01 1 99 . 9 TYR HE2 H 6.82 0.01 1 100 . 9 TYR C C 175.2 0.2 1 101 . 10 VAL N N 121.5 0.2 1 102 . 10 VAL H H 9.66 0.01 1 103 . 10 VAL CA C 62.3 0.2 1 104 . 10 VAL HA H 4.60 0.01 1 105 . 10 VAL CB C 34.8 0.2 1 106 . 10 VAL HB H 2.15 0.01 1 107 . 10 VAL HG1 H 1.10 0.01 1 108 . 10 VAL HG2 H 0.98 0.01 1 109 . 10 VAL CG1 C 21.3 0.2 1 110 . 10 VAL CG2 C 23.2 0.2 1 111 . 10 VAL C C 174.8 0.2 1 112 . 11 TYR N N 128.2 0.2 1 113 . 11 TYR H H 8.46 0.01 1 114 . 11 TYR CA C 55.8 0.2 1 115 . 11 TYR HA H 5.35 0.01 1 116 . 11 TYR CB C 39.8 0.2 1 117 . 11 TYR HB2 H 2.62 0.01 1 118 . 11 TYR HB3 H 2.98 0.01 1 119 . 11 TYR HD1 H 6.13 0.01 1 120 . 11 TYR HD2 H 6.13 0.01 1 121 . 11 TYR HE1 H 6.31 0.01 1 122 . 11 TYR HE2 H 6.31 0.01 1 123 . 11 TYR C C 174.5 0.2 1 124 . 12 ASP N N 128.7 0.2 1 125 . 12 ASP H H 8.76 0.01 1 126 . 12 ASP CA C 54.2 0.2 1 127 . 12 ASP HA H 4.62 0.01 1 128 . 12 ASP CB C 44.2 0.2 1 129 . 12 ASP HB2 H 2.79 0.01 1 130 . 12 ASP HB3 H 2.56 0.01 1 131 . 12 ASP C C 175.0 0.2 1 132 . 13 ARG N N 123.0 0.2 1 133 . 13 ARG H H 8.49 0.01 1 134 . 13 ARG CA C 57.7 0.2 1 135 . 13 ARG HA H 3.69 0.01 1 136 . 13 ARG CB C 27.5 0.2 1 137 . 13 ARG HB2 H 1.93 0.01 2 138 . 13 ARG HB3 H 1.64 0.01 2 139 . 13 ARG HG2 H 1.67 0.01 1 140 . 13 ARG HG3 H 1.67 0.01 1 141 . 13 ARG CD C 43.6 0.2 1 142 . 13 ARG HD2 H 3.27 0.01 1 143 . 13 ARG HD3 H 3.27 0.01 1 144 . 13 ARG C C 176.6 0.2 1 145 . 14 GLN N N 110.7 0.2 1 146 . 14 GLN H H 7.88 0.01 1 147 . 14 GLN CA C 57.7 0.2 1 148 . 14 GLN HA H 3.68 0.01 1 149 . 14 GLN CB C 27.2 0.2 1 150 . 14 GLN HB2 H 2.29 0.01 1 151 . 14 GLN HB3 H 2.29 0.01 1 152 . 14 GLN CG C 35.0 0.2 1 153 . 14 GLN HG2 H 2.37 0.01 2 154 . 14 GLN HG3 H 2.28 0.01 2 155 . 14 GLN CD C 181.1 0.2 1 156 . 14 GLN NE2 N 111.7 0.2 1 157 . 14 GLN HE21 H 7.53 0.01 2 158 . 14 GLN HE22 H 6.86 0.01 2 159 . 14 GLN C C 173.8 0.2 1 160 . 15 THR N N 115.9 0.2 1 161 . 15 THR H H 7.30 0.01 1 162 . 15 THR CA C 61.9 0.2 1 163 . 15 THR HA H 4.30 0.01 1 164 . 15 THR CB C 71.1 0.2 1 165 . 15 THR HB H 3.68 0.01 1 166 . 15 THR HG2 H 0.44 0.01 1 167 . 15 THR CG2 C 21.5 0.2 1 168 . 15 THR C C 169.9 0.2 1 169 . 16 PHE N N 122.0 0.2 1 170 . 16 PHE H H 8.89 0.01 1 171 . 16 PHE CA C 56.8 0.2 1 172 . 16 PHE HA H 5.07 0.01 1 173 . 16 PHE CB C 39.9 0.2 1 174 . 16 PHE HB2 H 3.17 0.01 1 175 . 16 PHE HB3 H 2.49 0.01 1 176 . 16 PHE HD1 H 7.07 0.01 1 177 . 16 PHE HD2 H 7.07 0.01 1 178 . 16 PHE HE1 H 7.20 0.01 1 179 . 16 PHE HE2 H 7.20 0.01 1 180 . 16 PHE HZ H 7.29 0.01 1 181 . 16 PHE C C 175.2 0.2 1 182 . 17 PHE N N 122.1 0.2 1 183 . 17 PHE H H 9.48 0.01 1 184 . 17 PHE CA C 55.2 0.2 1 185 . 17 PHE HA H 5.36 0.01 1 186 . 17 PHE CB C 41.5 0.2 1 187 . 17 PHE HB2 H 3.01 0.01 1 188 . 17 PHE HB3 H 2.86 0.01 1 189 . 17 PHE HD1 H 7.36 0.01 1 190 . 17 PHE HD2 H 7.36 0.01 1 191 . 17 PHE HE1 H 7.58 0.01 1 192 . 17 PHE HE2 H 7.58 0.01 1 193 . 17 PHE HZ H 7.43 0.01 1 194 . 17 PHE C C 173.6 0.2 1 195 . 18 PRO CD C 51.2 0.2 1 196 . 18 PRO CA C 63.6 0.2 1 197 . 18 PRO HA H 4.21 0.01 1 198 . 18 PRO CB C 32.6 0.2 1 199 . 18 PRO HB2 H 2.06 0.01 2 200 . 18 PRO HB3 H 1.84 0.01 2 201 . 18 PRO CG C 28.0 0.2 1 202 . 18 PRO HG2 H 1.70 0.01 2 203 . 18 PRO HG3 H 1.36 0.01 2 204 . 18 PRO HD2 H 4.38 0.01 2 205 . 18 PRO HD3 H 4.21 0.01 2 206 . 18 PRO C C 173.5 0.2 1 207 . 19 LEU N N 124.5 0.2 1 208 . 19 LEU H H 8.43 0.01 1 209 . 19 LEU CA C 53.1 0.2 1 210 . 19 LEU HA H 4.90 0.01 1 211 . 19 LEU CB C 45.3 0.2 1 212 . 19 LEU HB2 H 1.42 0.01 2 213 . 19 LEU HB3 H 0.96 0.01 2 214 . 19 LEU CG C 26.7 0.2 1 215 . 19 LEU HG H 1.32 0.01 1 216 . 19 LEU HD1 H 0.56 0.01 2 217 . 19 LEU HD2 H 0.51 0.01 2 218 . 19 LEU CD1 C 23.7 0.2 2 219 . 19 LEU CD2 C 25.9 0.2 2 220 . 19 LEU C C 175.6 0.2 1 221 . 20 LEU N N 123.0 0.2 1 222 . 20 LEU H H 8.46 0.01 1 223 . 20 LEU CA C 53.4 0.2 1 224 . 20 LEU HA H 5.11 0.01 1 225 . 20 LEU CB C 43.9 0.2 1 226 . 20 LEU HB2 H 2.26 0.01 1 227 . 20 LEU HB3 H 1.37 0.01 1 228 . 20 LEU CG C 27.2 0.2 1 229 . 20 LEU HG H 1.71 0.01 1 230 . 20 LEU HD1 H 0.98 0.01 1 231 . 20 LEU HD2 H 0.81 0.01 1 232 . 20 LEU CD1 C 25.6 0.2 1 233 . 20 LEU CD2 C 22.4 0.2 1 234 . 20 LEU C C 179.7 0.2 1 235 . 21 GLU N N 116.5 0.2 1 236 . 21 GLU H H 8.44 0.01 1 237 . 21 GLU CA C 58.4 0.2 1 238 . 21 GLU HA H 3.84 0.01 1 239 . 21 GLU CB C 30.5 0.2 1 240 . 21 GLU HB2 H 2.38 0.01 1 241 . 21 GLU HB3 H 2.08 0.01 1 242 . 21 GLU CG C 36.9 0.2 1 243 . 21 GLU HG2 H 2.52 0.01 2 244 . 21 GLU HG3 H 2.37 0.01 2 245 . 21 GLU C C 174.3 0.2 1 246 . 22 ASN N N 113.9 0.2 1 247 . 22 ASN H H 7.03 0.01 1 248 . 22 ASN CA C 52.1 0.2 1 249 . 22 ASN HA H 4.40 0.01 1 250 . 22 ASN CB C 36.7 0.2 1 251 . 22 ASN HB2 H 2.84 0.01 1 252 . 22 ASN HB3 H 1.66 0.01 1 253 . 22 ASN CG C 175.6 0.2 1 254 . 22 ASN ND2 N 105.9 0.2 1 255 . 22 ASN HD21 H 6.40 0.01 2 256 . 22 ASN HD22 H 5.64 0.01 2 257 . 22 ASN C C 176.2 0.2 1 258 . 23 GLY N N 108.5 0.2 1 259 . 23 GLY H H 8.24 0.01 1 260 . 23 GLY CA C 45.1 0.2 1 261 . 23 GLY HA2 H 3.50 0.01 1 262 . 23 GLY HA3 H 4.11 0.01 1 263 . 23 GLY C C 172.8 0.2 1 264 . 24 ARG N N 119.0 0.2 1 265 . 24 ARG H H 7.04 0.01 1 266 . 24 ARG CA C 56.0 0.2 1 267 . 24 ARG HA H 4.16 0.01 1 268 . 24 ARG CB C 31.0 0.2 1 269 . 24 ARG HB2 H 1.72 0.01 2 270 . 24 ARG HB3 H 1.68 0.01 2 271 . 24 ARG CG C 27.2 0.2 1 272 . 24 ARG HG2 H 1.52 0.01 2 273 . 24 ARG HG3 H 1.40 0.01 2 274 . 24 ARG CD C 43.3 0.2 1 275 . 24 ARG HD2 H 3.11 0.01 1 276 . 24 ARG HD3 H 3.11 0.01 1 277 . 24 ARG C C 174.2 0.2 1 278 . 25 LEU N N 125.1 0.2 1 279 . 25 LEU H H 8.16 0.01 1 280 . 25 LEU CA C 54.0 0.2 1 281 . 25 LEU HA H 4.99 0.01 1 282 . 25 LEU CB C 44.2 0.2 1 283 . 25 LEU HB2 H 1.44 0.01 1 284 . 25 LEU HB3 H 1.44 0.01 1 285 . 25 LEU CG C 27.7 0.2 1 286 . 25 LEU HG H 1.39 0.01 1 287 . 25 LEU HD1 H 0.81 0.01 2 288 . 25 LEU HD2 H 0.69 0.01 2 289 . 25 LEU CD1 C 25.6 0.2 1 290 . 25 LEU CD2 C 25.6 0.2 1 291 . 25 LEU C C 177.7 0.2 1 292 . 26 LEU N N 126.3 0.2 1 293 . 26 LEU H H 8.62 0.01 1 294 . 26 LEU CA C 53.0 0.2 1 295 . 26 LEU HA H 4.79 0.01 1 296 . 26 LEU CB C 39.9 0.2 1 297 . 26 LEU HB2 H 1.86 0.01 1 298 . 26 LEU HB3 H 1.55 0.01 1 299 . 26 LEU CG C 26.1 0.2 1 300 . 26 LEU HG H 1.57 0.01 1 301 . 26 LEU HD1 H 0.98 0.01 2 302 . 26 LEU HD2 H 0.88 0.01 2 303 . 26 LEU CD1 C 25.9 0.2 2 304 . 26 LEU CD2 C 23.0 0.2 2 305 . 26 LEU C C 177.1 0.2 1 306 . 27 LYS N N 123.0 0.2 1 307 . 27 LYS H H 7.67 0.01 1 308 . 27 LYS CA C 58.9 0.2 1 309 . 27 LYS HA H 4.06 0.01 1 310 . 27 LYS CB C 32.0 0.2 1 311 . 27 LYS HB2 H 1.79 0.01 1 312 . 27 LYS HB3 H 1.79 0.01 1 313 . 27 LYS CG C 25.5 0.2 1 314 . 27 LYS HG2 H 1.39 0.01 2 315 . 27 LYS HG3 H 0.97 0.01 2 316 . 27 LYS CD C 28.8 0.2 1 317 . 27 LYS HD2 H 1.45 0.01 1 318 . 27 LYS HD3 H 1.45 0.01 1 319 . 27 LYS CE C 41.6 0.2 1 320 . 27 LYS HE2 H 2.74 0.01 1 321 . 27 LYS HE3 H 2.74 0.01 1 322 . 27 LYS C C 178.1 0.2 1 323 . 28 GLN N N 116.3 0.2 1 324 . 28 GLN H H 9.06 0.01 1 325 . 28 GLN CA C 56.7 0.2 1 326 . 28 GLN HA H 4.62 0.01 1 327 . 28 GLN CB C 28.3 0.2 1 328 . 28 GLN HB2 H 2.41 0.01 2 329 . 28 GLN HB3 H 2.25 0.01 2 330 . 28 GLN CG C 34.5 0.2 1 331 . 28 GLN HG2 H 2.52 0.01 2 332 . 28 GLN HG3 H 2.61 0.01 2 333 . 28 GLN CD C 177.3 0.2 1 334 . 28 GLN NE2 N 112.4 0.2 1 335 . 28 GLN HE21 H 7.71 0.01 2 336 . 28 GLN HE22 H 6.93 0.01 2 337 . 28 GLN C C 176.2 0.2 1 338 . 29 GLU N N 119.4 0.2 1 339 . 29 GLU H H 7.53 0.01 1 340 . 29 GLU CA C 55.1 0.2 1 341 . 29 GLU HA H 4.84 0.01 1 342 . 29 GLU CB C 29.9 0.2 1 343 . 29 GLU HB2 H 2.67 0.01 2 344 . 29 GLU HB3 H 1.79 0.01 2 345 . 29 GLU CG C 36.6 0.2 1 346 . 29 GLU HG2 H 2.30 0.01 1 347 . 29 GLU HG3 H 2.30 0.01 1 348 . 29 GLU C C 175.5 0.2 1 349 . 30 GLY N N 106.2 0.2 1 350 . 30 GLY H H 8.08 0.01 1 351 . 30 GLY CA C 46.5 0.2 1 352 . 30 GLY HA2 H 4.53 0.01 1 353 . 30 GLY HA3 H 3.33 0.01 1 354 . 30 GLY C C 173.7 0.2 1 355 . 31 THR N N 116.3 0.2 1 356 . 31 THR H H 8.60 0.01 1 357 . 31 THR CA C 59.3 0.2 1 358 . 31 THR HA H 5.07 0.01 1 359 . 31 THR CB C 71.0 0.2 1 360 . 31 THR HB H 4.40 0.01 1 361 . 31 THR HG2 H 1.41 0.01 1 362 . 31 THR CG2 C 20.2 0.2 1 363 . 31 THR C C 173.2 0.2 1 364 . 32 LYS N N 123.1 0.2 1 365 . 32 LYS H H 8.67 0.01 1 366 . 32 LYS CA C 56.6 0.2 1 367 . 32 LYS HA H 4.85 0.01 1 368 . 32 LYS CB C 32.9 0.2 1 369 . 32 LYS HB2 H 2.23 0.01 2 370 . 32 LYS HB3 H 1.94 0.01 2 371 . 32 LYS CG C 25.3 0.2 1 372 . 32 LYS HG2 H 1.67 0.01 1 373 . 32 LYS HG3 H 1.67 0.01 1 374 . 32 LYS CD C 28.8 0.2 1 375 . 32 LYS HD2 H 1.81 0.01 1 376 . 32 LYS HD3 H 1.81 0.01 1 377 . 32 LYS CE C 42.3 0.2 1 378 . 32 LYS HE2 H 3.10 0.01 1 379 . 32 LYS HE3 H 3.10 0.01 1 380 . 32 LYS C C 176.6 0.2 1 381 . 33 THR N N 116.2 0.2 1 382 . 33 THR H H 7.87 0.01 1 383 . 33 THR CA C 61.4 0.2 1 384 . 33 THR HA H 4.37 0.01 1 385 . 33 THR CB C 70.1 0.2 1 386 . 33 THR HB H 3.94 0.01 1 387 . 33 THR HG2 H 1.19 0.01 1 388 . 33 THR CG2 C 21.8 0.2 1 389 . 33 THR C C 172.9 0.2 1 390 . 34 ALA N N 129.9 0.2 1 391 . 34 ALA H H 8.29 0.01 1 392 . 34 ALA CA C 49.9 0.2 1 393 . 34 ALA HA H 2.80 0.01 1 394 . 34 ALA HB H 0.91 0.01 1 395 . 34 ALA CB C 17.5 0.2 1 396 . 34 ALA C C 175.2 0.2 1 397 . 35 PRO CD C 49.9 0.2 1 398 . 35 PRO CA C 61.7 0.2 1 399 . 35 PRO HA H 4.36 0.01 1 400 . 35 PRO CB C 33.7 0.2 1 401 . 35 PRO HB2 H 1.66 0.01 2 402 . 35 PRO HB3 H 1.59 0.01 2 403 . 35 PRO CG C 26.1 0.2 1 404 . 35 PRO HG2 H 1.03 0.01 2 405 . 35 PRO HG3 H 0.58 0.01 2 406 . 35 PRO HD2 H 2.52 0.01 2 407 . 35 PRO HD3 H 2.21 0.01 2 408 . 35 PRO C C 176.6 0.2 1 409 . 36 SER N N 110.5 0.2 1 410 . 36 SER H H 8.52 0.01 1 411 . 36 SER CA C 57.9 0.2 1 412 . 36 SER HA H 4.78 0.01 1 413 . 36 SER CB C 64.9 0.2 1 414 . 36 SER HB2 H 4.01 0.01 1 415 . 36 SER HB3 H 3.81 0.01 1 416 . 36 SER C C 175.0 0.2 1 417 . 37 ASP N N 117.8 0.2 1 418 . 37 ASP H H 8.46 0.01 1 419 . 37 ASP CA C 53.9 0.2 1 420 . 37 ASP HA H 4.68 0.01 1 421 . 37 ASP CB C 40.7 0.2 1 422 . 37 ASP HB2 H 2.70 0.01 1 423 . 37 ASP HB3 H 3.03 0.01 1 424 . 37 ASP C C 174.3 0.2 1 425 . 38 ALA N N 121.2 0.2 1 426 . 38 ALA H H 7.54 0.01 1 427 . 38 ALA CA C 51.2 0.2 1 428 . 38 ALA HA H 4.67 0.01 1 429 . 38 ALA HB H 1.31 0.01 1 430 . 38 ALA CB C 19.1 0.2 1 431 . 38 ALA C C 173.6 0.2 1 432 . 39 PRO CD C 49.8 0.2 1 433 . 39 PRO CA C 62.5 0.2 1 434 . 39 PRO HA H 4.58 0.01 1 435 . 39 PRO CB C 32.8 0.2 1 436 . 39 PRO HB2 H 1.62 0.01 1 437 . 39 PRO HB3 H 2.05 0.01 1 438 . 39 PRO CG C 27.8 0.2 1 439 . 39 PRO HG2 H 2.28 0.01 2 440 . 39 PRO HG3 H 2.14 0.01 2 441 . 39 PRO HD2 H 4.06 0.01 2 442 . 39 PRO HD3 H 3.89 0.01 2 443 . 39 PRO C C 175.2 0.2 1 444 . 40 VAL N N 118.1 0.2 1 445 . 40 VAL H H 7.83 0.01 1 446 . 40 VAL CA C 61.3 0.2 1 447 . 40 VAL HA H 4.87 0.01 1 448 . 40 VAL CB C 34.5 0.2 1 449 . 40 VAL HB H 2.26 0.01 1 450 . 40 VAL HG1 H 1.17 0.01 1 451 . 40 VAL HG2 H 1.20 0.01 1 452 . 40 VAL CG1 C 22.9 0.2 1 453 . 40 VAL CG2 C 22.4 0.2 1 454 . 40 VAL C C 175.8 0.2 1 455 . 41 LEU N N 129.3 0.2 1 456 . 41 LEU H H 9.61 0.01 1 457 . 41 LEU CA C 55.0 0.2 1 458 . 41 LEU HA H 5.20 0.01 1 459 . 41 LEU CB C 40.4 0.2 1 460 . 41 LEU HB2 H 1.71 0.01 2 461 . 41 LEU HB3 H 1.08 0.01 2 462 . 41 LEU CG C 28.3 0.2 1 463 . 41 LEU HG H 1.39 0.01 1 464 . 41 LEU HD1 H 0.22 0.01 1 465 . 41 LEU HD2 H 0.05 0.01 1 466 . 41 LEU CD1 C 25.1 0.2 1 467 . 41 LEU CD2 C 24.3 0.2 1 468 . 41 LEU C C 176.4 0.2 1 469 . 42 VAL N N 117.2 0.2 1 470 . 42 VAL H H 8.86 0.01 1 471 . 42 VAL CA C 63.1 0.2 1 472 . 42 VAL HA H 4.58 0.01 1 473 . 42 VAL CB C 34.5 0.2 1 474 . 42 VAL HB H 1.29 0.01 1 475 . 42 VAL CG1 C 21.8 0.2 1 476 . 42 VAL CG2 C 21.0 0.2 1 477 . 42 VAL HG1 H 0.88 0.01 1 478 . 42 VAL HG2 H 0.88 0.01 1 479 . 42 VAL C C 174.0 0.2 1 480 . 43 GLY N N 117.7 0.2 1 481 . 43 GLY H H 9.59 0.01 1 482 . 43 GLY CA C 45.8 0.2 1 483 . 43 GLY HA2 H 4.57 0.01 2 484 . 43 GLY HA3 H 3.99 0.01 2 485 . 43 GLY C C 175.4 0.2 1 486 . 44 TRP N N 123.0 0.2 1 487 . 44 TRP H H 9.04 0.01 1 488 . 44 TRP CA C 58.2 0.2 1 489 . 44 TRP HA H 4.21 0.01 1 490 . 44 TRP CB C 28.3 0.2 1 491 . 44 TRP HB2 H 3.20 0.01 2 492 . 44 TRP HB3 H 2.99 0.01 2 493 . 44 TRP NE1 N 131.9 0.2 1 494 . 44 TRP HD1 H 7.04 0.01 1 495 . 44 TRP HE3 H 7.29 0.01 1 496 . 44 TRP HE1 H 10.58 0.01 1 497 . 44 TRP HZ3 H 6.72 0.01 1 498 . 44 TRP HZ2 H 7.17 0.01 1 499 . 44 TRP HH2 H 6.93 0.01 1 500 . 44 TRP C C 174.2 0.2 1 501 . 45 LYS N N 121.6 0.2 1 502 . 45 LYS H H 8.39 0.01 1 503 . 45 LYS CA C 55.6 0.2 1 504 . 45 LYS HA H 4.55 0.01 1 505 . 45 LYS CB C 34.0 0.2 1 506 . 45 LYS HB2 H 2.02 0.01 2 507 . 45 LYS HB3 H 1.85 0.01 2 508 . 45 LYS CG C 24.8 0.2 1 509 . 45 LYS HG2 H 1.50 0.01 1 510 . 45 LYS HG3 H 1.50 0.01 1 511 . 45 LYS CD C 28.7 0.2 1 512 . 45 LYS HD2 H 1.74 0.01 1 513 . 45 LYS HD3 H 1.74 0.01 1 514 . 45 LYS CE C 42.1 0.2 1 515 . 45 LYS HE2 H 2.98 0.01 1 516 . 45 LYS HE3 H 2.98 0.01 1 517 . 45 LYS C C 175.6 0.2 1 518 . 46 ASP N N 119.4 0.2 1 519 . 46 ASP H H 7.77 0.01 1 520 . 46 ASP CA C 54.1 0.2 1 521 . 46 ASP HA H 4.77 0.01 1 522 . 46 ASP CB C 42.6 0.2 1 523 . 46 ASP HB2 H 2.84 0.01 1 524 . 46 ASP HB3 H 2.66 0.01 1 525 . 46 ASP C C 176.5 0.2 1 526 . 47 GLY N N 112.5 0.2 1 527 . 47 GLY H H 8.73 0.01 1 528 . 47 GLY CA C 46.6 0.2 1 529 . 47 GLY HA2 H 3.84 0.01 1 530 . 47 GLY HA3 H 4.18 0.01 1 531 . 47 GLY C C 175.9 0.2 1 532 . 48 ASP N N 122.8 0.2 1 533 . 48 ASP H H 8.44 0.01 1 534 . 48 ASP CA C 57.1 0.2 1 535 . 48 ASP HA H 4.61 0.01 1 536 . 48 ASP CB C 40.4 0.2 1 537 . 48 ASP HB2 H 2.91 0.01 2 538 . 48 ASP HB3 H 2.79 0.01 2 539 . 48 ASP C C 178.2 0.2 1 540 . 49 ALA N N 124.5 0.2 1 541 . 49 ALA H H 8.06 0.01 1 542 . 49 ALA CA C 55.0 0.2 1 543 . 49 ALA HA H 4.48 0.01 1 544 . 49 ALA HB H 1.59 0.01 1 545 . 49 ALA CB C 17.8 0.2 1 546 . 49 ALA C C 179.8 0.2 1 547 . 50 ILE N N 118.3 0.2 1 548 . 50 ILE H H 7.91 0.01 1 549 . 50 ILE CA C 65.2 0.2 1 550 . 50 ILE HA H 3.38 0.01 1 551 . 50 ILE CB C 38.3 0.2 1 552 . 50 ILE HB H 1.86 0.01 1 553 . 50 ILE HG2 H 0.67 0.01 1 554 . 50 ILE CG2 C 17.2 0.2 1 555 . 50 ILE CG1 C 30.2 0.2 1 556 . 50 ILE HG12 H 1.71 0.01 2 557 . 50 ILE HG13 H 1.60 0.01 2 558 . 50 ILE HD1 H 0.71 0.01 1 559 . 50 ILE CD1 C 13.2 0.2 1 560 . 50 ILE C C 178.1 0.2 1 561 . 51 ALA N N 124.3 0.2 1 562 . 51 ALA H H 7.90 0.01 1 563 . 51 ALA CA C 55.6 0.2 1 564 . 51 ALA HA H 4.16 0.01 1 565 . 51 ALA HB H 1.57 0.01 1 566 . 51 ALA CB C 17.9 0.2 1 567 . 51 ALA C C 180.7 0.2 1 568 . 52 GLU N N 119.6 0.2 1 569 . 52 GLU H H 8.01 0.01 1 570 . 52 GLU CA C 59.3 0.2 1 571 . 52 GLU HA H 4.17 0.01 1 572 . 52 GLU CB C 29.6 0.2 1 573 . 52 GLU HB2 H 2.30 0.01 1 574 . 52 GLU HB3 H 2.20 0.01 1 575 . 52 GLU CG C 36.4 0.2 1 576 . 52 GLU HG2 H 2.51 0.01 2 577 . 52 GLU HG3 H 2.37 0.01 2 578 . 52 GLU C C 179.6 0.2 1 579 . 53 MET N N 119.6 0.2 1 580 . 53 MET H H 8.27 0.01 1 581 . 53 MET CA C 57.1 0.2 1 582 . 53 MET HA H 4.28 0.01 1 583 . 53 MET CB C 34.2 0.2 1 584 . 53 MET HB2 H 2.01 0.01 2 585 . 53 MET HB3 H 1.89 0.01 2 586 . 53 MET CG C 29.6 0.2 1 587 . 53 MET HG2 H 2.49 0.01 1 588 . 53 MET HG3 H 2.49 0.01 1 589 . 53 MET HE H 1.17 0.01 1 590 . 53 MET CE C 18.1 0.2 1 591 . 53 MET C C 178.3 0.2 1 592 . 54 THR N N 115.6 0.2 1 593 . 54 THR H H 8.44 0.01 1 594 . 54 THR CA C 67.8 0.2 1 595 . 54 THR HA H 3.50 0.01 1 596 . 54 THR CB C 67.9 0.2 1 597 . 54 THR HB H 4.19 0.01 1 598 . 54 THR HG2 H 1.03 0.01 1 599 . 54 THR CG2 C 22.1 0.2 1 600 . 54 THR C C 175.9 0.2 1 601 . 55 GLY N N 106.1 0.2 1 602 . 55 GLY H H 7.44 0.01 1 603 . 55 GLY CA C 47.1 0.2 1 604 . 55 GLY HA2 H 4.03 0.01 2 605 . 55 GLY HA3 H 3.97 0.01 2 606 . 55 GLY C C 176.4 0.2 1 607 . 56 GLN N N 117.8 0.2 1 608 . 56 GLN H H 7.17 0.01 1 609 . 56 GLN CA C 57.7 0.2 1 610 . 56 GLN HA H 4.26 0.01 1 611 . 56 GLN CB C 29.4 0.2 1 612 . 56 GLN HB2 H 2.45 0.01 1 613 . 56 GLN HB3 H 2.45 0.01 1 614 . 56 GLN CG C 32.9 0.2 1 615 . 56 GLN HG2 H 3.21 0.01 2 616 . 56 GLN HG3 H 2.70 0.01 2 617 . 56 GLN CD C 179.1 0.2 1 618 . 56 GLN NE2 N 114.1 0.2 1 619 . 56 GLN HE21 H 7.79 0.01 2 620 . 56 GLN HE22 H 6.95 0.01 2 621 . 56 GLN C C 178.7 0.2 1 622 . 57 LEU N N 117.7 0.2 1 623 . 57 LEU H H 8.21 0.01 1 624 . 57 LEU CA C 57.7 0.2 1 625 . 57 LEU HA H 4.09 0.01 1 626 . 57 LEU CB C 42.0 0.2 1 627 . 57 LEU HB2 H 1.93 0.01 1 628 . 57 LEU HB3 H 1.42 0.01 1 629 . 57 LEU CG C 26.7 0.2 1 630 . 57 LEU HG H 1.75 0.01 1 631 . 57 LEU HD1 H 0.78 0.01 1 632 . 57 LEU HD2 H 0.61 0.01 1 633 . 57 LEU CD1 C 23.4 0.2 1 634 . 57 LEU CD2 C 25.9 0.2 1 635 . 57 LEU C C 179.3 0.2 1 636 . 58 ALA N N 117.6 0.2 1 637 . 58 ALA H H 8.16 0.01 1 638 . 58 ALA CA C 54.2 0.2 1 639 . 58 ALA HA H 4.09 0.01 1 640 . 58 ALA HB H 1.62 0.01 1 641 . 58 ALA CB C 18.9 0.2 1 642 . 58 ALA C C 177.7 0.2 1 643 . 59 GLU N N 114.7 0.2 1 644 . 59 GLU H H 7.29 0.01 1 645 . 59 GLU CA C 56.1 0.2 1 646 . 59 GLU HA H 4.41 0.01 1 647 . 59 GLU CB C 30.5 0.2 1 648 . 59 GLU HB2 H 2.30 0.01 1 649 . 59 GLU HB3 H 2.13 0.01 1 650 . 59 GLU CG C 35.6 0.2 1 651 . 59 GLU HG2 H 2.56 0.01 2 652 . 59 GLU HG3 H 2.45 0.01 2 653 . 59 GLU C C 177.2 0.2 1 654 . 60 LEU N N 120.1 0.2 1 655 . 60 LEU H H 7.39 0.01 1 656 . 60 LEU CA C 53.1 0.2 1 657 . 60 LEU HA H 4.65 0.01 1 658 . 60 LEU CB C 42.6 0.2 1 659 . 60 LEU HB2 H 2.10 0.01 2 660 . 60 LEU HB3 H 1.37 0.01 2 661 . 60 LEU CG C 26.7 0.2 1 662 . 60 LEU HG H 2.18 0.01 1 663 . 60 LEU HD1 H 1.00 0.01 2 664 . 60 LEU HD2 H 1.10 0.01 2 665 . 60 LEU CD1 C 24.5 0.2 1 666 . 60 LEU CD2 C 27.8 0.2 1 667 . 60 LEU C C 174.7 0.2 1 668 . 61 PRO CD C 50.9 0.2 1 669 . 61 PRO CA C 62.5 0.2 1 670 . 61 PRO HA H 4.70 0.01 1 671 . 61 PRO CB C 32.6 0.2 1 672 . 61 PRO HB2 H 2.67 0.01 2 673 . 61 PRO HB3 H 2.03 0.01 2 674 . 61 PRO CG C 28.0 0.2 1 675 . 61 PRO HG2 H 2.31 0.01 2 676 . 61 PRO HG3 H 2.21 0.01 2 677 . 61 PRO HD2 H 4.17 0.01 2 678 . 61 PRO HD3 H 3.45 0.01 2 679 . 61 PRO C C 178.0 0.2 1 680 . 62 ALA N N 127.6 0.2 1 681 . 62 ALA H H 8.96 0.01 1 682 . 62 ALA CA C 55.8 0.2 1 683 . 62 ALA HA H 4.13 0.01 1 684 . 62 ALA HB H 1.59 0.01 1 685 . 62 ALA CB C 18.3 0.2 1 686 . 62 ALA C C 180.5 0.2 1 687 . 63 ALA N N 118.0 0.2 1 688 . 63 ALA H H 8.88 0.01 1 689 . 63 ALA CA C 54.7 0.2 1 690 . 63 ALA HA H 4.21 0.01 1 691 . 63 ALA HB H 1.50 0.01 1 692 . 63 ALA CB C 18.8 0.2 1 693 . 63 ALA C C 179.8 0.2 1 694 . 64 VAL N N 115.6 0.2 1 695 . 64 VAL H H 7.35 0.01 1 696 . 64 VAL CA C 65.5 0.2 1 697 . 64 VAL HA H 3.82 0.01 1 698 . 64 VAL CB C 32.1 0.2 1 699 . 64 VAL HB H 2.17 0.01 1 700 . 64 VAL HG1 H 1.03 0.01 1 701 . 64 VAL HG2 H 1.13 0.01 1 702 . 64 VAL CG1 C 22.4 0.2 1 703 . 64 VAL CG2 C 22.9 0.2 1 704 . 64 VAL C C 177.5 0.2 1 705 . 65 LEU N N 119.7 0.2 1 706 . 65 LEU H H 7.52 0.01 1 707 . 65 LEU CA C 58.5 0.2 1 708 . 65 LEU HA H 4.13 0.01 1 709 . 65 LEU CB C 42.3 0.2 1 710 . 65 LEU HB2 H 1.79 0.01 1 711 . 65 LEU HB3 H 1.79 0.01 1 712 . 65 LEU CG C 27.5 0.2 1 713 . 65 LEU HG H 1.77 0.01 1 714 . 65 LEU HD1 H 1.15 0.01 2 715 . 65 LEU HD2 H 1.02 0.01 2 716 . 65 LEU CD1 C 25.6 0.2 2 717 . 65 LEU CD2 C 25.1 0.2 2 718 . 65 LEU C C 179.3 0.2 1 719 . 66 GLY N N 100.3 0.2 1 720 . 66 GLY H H 8.04 0.01 1 721 . 66 GLY CA C 45.9 0.2 1 722 . 66 GLY HA2 H 4.01 0.01 2 723 . 66 GLY HA3 H 3.79 0.01 2 724 . 66 GLY C C 173.6 0.2 1 725 . 67 ALA N N 120.6 0.2 1 726 . 67 ALA H H 7.36 0.01 1 727 . 67 ALA CA C 52.0 0.2 1 728 . 67 ALA HA H 4.65 0.01 1 729 . 67 ALA HB H 1.61 0.01 1 730 . 67 ALA CB C 19.7 0.2 1 731 . 67 ALA C C 176.6 0.2 1 732 . 68 MET N N 118.9 0.2 1 733 . 68 MET H H 7.40 0.01 1 734 . 68 MET CA C 56.3 0.2 1 735 . 68 MET HA H 4.60 0.01 1 736 . 68 MET CB C 35.3 0.2 1 737 . 68 MET HB2 H 2.33 0.01 2 738 . 68 MET HB3 H 1.74 0.01 2 739 . 68 MET CG C 32.1 0.2 1 740 . 68 MET HG2 H 3.00 0.01 2 741 . 68 MET HG3 H 2.43 0.01 2 742 . 68 MET HE H 2.10 0.01 1 743 . 68 MET CE C 18.3 0.2 1 744 . 68 MET C C 174.1 0.2 1 745 . 69 SER N N 115.9 0.2 1 746 . 69 SER H H 8.11 0.01 1 747 . 69 SER CA C 59.6 0.2 1 748 . 69 SER HA H 4.82 0.01 1 749 . 69 SER CB C 64.1 0.2 1 750 . 69 SER HB2 H 3.95 0.01 2 751 . 69 SER HB3 H 3.88 0.01 2 752 . 69 SER C C 176.4 0.2 1 753 . 70 GLU N N 115.3 0.2 1 754 . 70 GLU H H 8.08 0.01 1 755 . 70 GLU CA C 54.7 0.2 1 756 . 70 GLU HA H 5.95 0.01 1 757 . 70 GLU CB C 36.6 0.2 1 758 . 70 GLU HB2 H 2.54 0.01 2 759 . 70 GLU HB3 H 2.42 0.01 2 760 . 70 GLU CG C 36.6 0.2 1 761 . 70 GLU HG2 H 2.23 0.01 1 762 . 70 GLU HG3 H 2.23 0.01 1 763 . 70 GLU C C 175.5 0.2 1 764 . 71 ILE N N 119.9 0.2 1 765 . 71 ILE H H 9.49 0.01 1 766 . 71 ILE CA C 61.4 0.2 1 767 . 71 ILE HA H 5.31 0.01 1 768 . 71 ILE CB C 40.7 0.2 1 769 . 71 ILE HB H 2.05 0.01 1 770 . 71 ILE HG2 H 1.15 0.01 1 771 . 71 ILE CG2 C 19.1 0.2 1 772 . 71 ILE CG1 C 27.7 0.2 1 773 . 71 ILE HG12 H 1.68 0.01 2 774 . 71 ILE HG13 H 1.32 0.01 2 775 . 71 ILE HD1 H 0.89 0.01 1 776 . 71 ILE CD1 C 15.6 0.2 1 777 . 71 ILE C C 177.4 0.2 1 778 . 72 HIS N N 126.0 0.2 1 779 . 72 HIS H H 9.39 0.01 1 780 . 72 HIS CA C 55.2 0.2 1 781 . 72 HIS HA H 5.95 0.01 1 782 . 72 HIS CB C 34.0 0.2 1 783 . 72 HIS HB2 H 3.37 0.01 2 784 . 72 HIS HB3 H 3.14 0.01 2 785 . 72 HIS HD1 H 10.57 0.01 1 786 . 72 HIS HD2 H 7.00 0.01 1 787 . 72 HIS HE1 H 8.17 0.01 1 788 . 72 HIS C C 179.2 0.2 1 789 . 73 TYR N N 126.0 0.2 1 790 . 73 TYR H H 8.18 0.01 1 791 . 73 TYR CA C 57.7 0.2 1 792 . 73 TYR HA H 4.25 0.01 1 793 . 73 TYR CB C 35.8 0.2 1 794 . 73 TYR HB2 H 2.15 0.01 2 795 . 73 TYR HB3 H 0.42 0.01 2 796 . 73 TYR HD1 H 6.42 0.01 1 797 . 73 TYR HD2 H 6.42 0.01 1 798 . 73 TYR HE1 H 6.72 0.01 1 799 . 73 TYR HE2 H 6.72 0.01 1 800 . 73 TYR C C 174.5 0.2 1 801 . 74 LYS N N 130.1 0.2 1 802 . 74 LYS H H 8.15 0.01 1 803 . 74 LYS CA C 53.6 0.2 1 804 . 74 LYS HA H 4.73 0.01 1 805 . 74 LYS CB C 34.2 0.2 1 806 . 74 LYS HB2 H 1.86 0.01 2 807 . 74 LYS HB3 H 1.32 0.01 2 808 . 74 LYS CG C 24.8 0.2 1 809 . 74 LYS HG2 H 1.41 0.01 1 810 . 74 LYS HG3 H 1.41 0.01 1 811 . 74 LYS CD C 29.1 0.2 1 812 . 74 LYS HD2 H 1.80 0.01 1 813 . 74 LYS HD3 H 1.80 0.01 1 814 . 74 LYS CE C 42.0 0.2 1 815 . 74 LYS HE2 H 3.08 0.01 1 816 . 74 LYS HE3 H 3.08 0.01 1 817 . 74 LYS C C 171.2 0.2 1 818 . 75 PRO CD C 49.6 0.2 1 819 . 75 PRO CA C 63.9 0.2 1 820 . 75 PRO HA H 4.53 0.01 1 821 . 75 PRO CB C 32.9 0.2 1 822 . 75 PRO HB2 H 2.15 0.01 2 823 . 75 PRO HB3 H 1.85 0.01 2 824 . 75 PRO CG C 27.5 0.2 1 825 . 75 PRO HG2 H 1.81 0.01 2 826 . 75 PRO HG3 H 1.55 0.01 2 827 . 75 PRO HD2 H 3.11 0.01 2 828 . 75 PRO HD3 H 1.92 0.01 2 829 . 75 PRO C C 177.1 0.2 1 830 . 76 THR N N 111.6 0.2 1 831 . 76 THR H H 8.17 0.01 1 832 . 76 THR CA C 59.3 0.2 1 833 . 76 THR HA H 4.74 0.01 1 834 . 76 THR CB C 72.6 0.2 1 835 . 76 THR HB H 4.67 0.01 1 836 . 76 THR HG2 H 1.34 0.01 1 837 . 76 THR CG2 C 22.1 0.2 1 838 . 76 THR C C 174.6 0.2 1 839 . 77 ARG N N 119.1 0.2 1 840 . 77 ARG H H 8.46 0.01 1 841 . 77 ARG CA C 58.5 0.2 1 842 . 77 ARG HA H 4.11 0.01 1 843 . 77 ARG CB C 29.9 0.2 1 844 . 77 ARG HB2 H 1.88 0.01 1 845 . 77 ARG HB3 H 1.88 0.01 1 846 . 77 ARG CG C 26.9 0.2 1 847 . 77 ARG HG2 H 1.73 0.01 1 848 . 77 ARG HG3 H 1.73 0.01 1 849 . 77 ARG CD C 43.2 0.2 1 850 . 77 ARG HD2 H 3.31 0.01 1 851 . 77 ARG HD3 H 3.31 0.01 1 852 . 77 ARG C C 177.6 0.2 1 853 . 78 GLU N N 115.7 0.2 1 854 . 78 GLU H H 7.88 0.01 1 855 . 78 GLU CA C 58.2 0.2 1 856 . 78 GLU HA H 4.01 0.01 1 857 . 78 GLU CB C 30.5 0.2 1 858 . 78 GLU HB2 H 1.75 0.01 2 859 . 78 GLU HB3 H 1.56 0.01 2 860 . 78 GLU CG C 36.9 0.2 1 861 . 78 GLU HG2 H 2.02 0.01 1 862 . 78 GLU HG3 H 2.02 0.01 1 863 . 78 GLU C C 175.7 0.2 1 864 . 79 TYR N N 118.4 0.2 1 865 . 79 TYR H H 7.46 0.01 1 866 . 79 TYR CA C 56.0 0.2 1 867 . 79 TYR HA H 4.92 0.01 1 868 . 79 TYR CB C 39.9 0.2 1 869 . 79 TYR HB2 H 3.02 0.01 2 870 . 79 TYR HB3 H 2.96 0.01 2 871 . 79 TYR HD1 H 7.16 0.01 1 872 . 79 TYR HD2 H 7.16 0.01 1 873 . 79 TYR HE1 H 6.88 0.01 1 874 . 79 TYR HE2 H 6.88 0.01 1 875 . 79 TYR C C 176.0 0.2 1 876 . 80 GLU N N 124.5 0.2 1 877 . 80 GLU H H 9.08 0.01 1 878 . 80 GLU CA C 58.5 0.2 1 879 . 80 GLU HA H 4.40 0.01 1 880 . 80 GLU CB C 29.6 0.2 1 881 . 80 GLU HB2 H 2.25 0.01 2 882 . 80 GLU HB3 H 2.13 0.01 2 883 . 80 GLU CG C 36.0 0.2 1 884 . 80 GLU HG2 H 2.41 0.01 1 885 . 80 GLU HG3 H 2.41 0.01 1 886 . 80 GLU C C 175.3 0.2 1 887 . 81 ASP N N 117.9 0.2 1 888 . 81 ASP H H 8.70 0.01 1 889 . 81 ASP CA C 52.3 0.2 1 890 . 81 ASP HA H 4.85 0.01 1 891 . 81 ASP CB C 40.7 0.2 1 892 . 81 ASP HB2 H 3.12 0.01 2 893 . 81 ASP HB3 H 2.78 0.01 2 894 . 81 ASP C C 175.1 0.2 1 895 . 82 ARG N N 119.7 0.2 1 896 . 82 ARG H H 6.78 0.01 1 897 . 82 ARG CA C 57.4 0.2 1 898 . 82 ARG HA H 4.57 0.01 1 899 . 82 ARG CB C 31.0 0.2 1 900 . 82 ARG HB2 H 2.15 0.01 2 901 . 82 ARG HB3 H 1.89 0.01 2 902 . 82 ARG CG C 28.0 0.2 1 903 . 82 ARG HG2 H 1.76 0.01 2 904 . 82 ARG HG3 H 1.49 0.01 2 905 . 82 ARG CD C 43.7 0.2 1 906 . 82 ARG HD2 H 3.19 0.01 1 907 . 82 ARG HD3 H 3.19 0.01 1 908 . 82 ARG C C 174.1 0.2 1 909 . 83 VAL N N 117.2 0.2 1 910 . 83 VAL H H 8.51 0.01 1 911 . 83 VAL CA C 57.9 0.2 1 912 . 83 VAL HA H 5.25 0.01 1 913 . 83 VAL CB C 35.8 0.2 1 914 . 83 VAL HB H 2.14 0.01 1 915 . 83 VAL HG1 H 1.13 0.01 1 916 . 83 VAL HG2 H 0.88 0.01 1 917 . 83 VAL CG1 C 23.7 0.2 1 918 . 83 VAL CG2 C 19.6 0.2 1 919 . 83 VAL C C 174.0 0.2 1 920 . 84 ILE N N 120.5 0.2 1 921 . 84 ILE H H 8.76 0.01 1 922 . 84 ILE CA C 59.6 0.2 1 923 . 84 ILE HA H 4.78 0.01 1 924 . 84 ILE CB C 40.2 0.2 1 925 . 84 ILE HB H 1.71 0.01 1 926 . 84 ILE HG2 H 0.44 0.01 1 927 . 84 ILE CG2 C 17.2 0.2 1 928 . 84 ILE CG1 C 27.5 0.2 1 929 . 84 ILE HG12 H 1.45 0.01 2 930 . 84 ILE HG13 H 1.34 0.01 2 931 . 84 ILE HD1 H 0.85 0.01 1 932 . 84 ILE CD1 C 11.9 0.2 1 933 . 84 ILE C C 174.8 0.2 1 934 . 85 VAL N N 127.7 0.2 1 935 . 85 VAL H H 9.39 0.01 1 936 . 85 VAL CA C 60.7 0.2 1 937 . 85 VAL HA H 4.85 0.01 1 938 . 85 VAL CB C 33.8 0.2 1 939 . 85 VAL HB H 2.22 0.01 1 940 . 85 VAL HG1 H 1.21 0.01 1 941 . 85 VAL HG2 H 1.08 0.01 1 942 . 85 VAL CG1 C 22.9 0.2 1 943 . 85 VAL CG2 C 22.4 0.2 1 944 . 85 VAL C C 174.3 0.2 1 945 . 86 TYR N N 125.4 0.2 1 946 . 86 TYR H H 9.25 0.01 1 947 . 86 TYR CA C 56.9 0.2 1 948 . 86 TYR HA H 4.94 0.01 1 949 . 86 TYR CB C 38.4 0.2 1 950 . 86 TYR HB2 H 2.91 0.01 1 951 . 86 TYR HB3 H 3.18 0.01 1 952 . 86 TYR HD1 H 7.00 0.01 1 953 . 86 TYR HD2 H 7.00 0.01 1 954 . 86 TYR HE1 H 6.24 0.01 1 955 . 86 TYR HE2 H 6.24 0.01 1 956 . 86 TYR C C 176.2 0.2 1 957 . 87 MET N N 122.2 0.2 1 958 . 87 MET H H 8.86 0.01 1 959 . 87 MET CA C 53.6 0.2 1 960 . 87 MET HA H 5.12 0.01 1 961 . 87 MET CB C 32.6 0.2 1 962 . 87 MET HB2 H 2.55 0.01 2 963 . 87 MET HB3 H 2.40 0.01 2 964 . 87 MET CG C 31.8 0.2 1 965 . 87 MET HG2 H 2.94 0.01 2 966 . 87 MET HG3 H 2.42 0.01 2 967 . 87 MET HE H 1.60 0.01 1 968 . 87 MET CE C 16.2 0.2 1 969 . 87 MET C C 179.0 0.2 1 970 . 88 ASN N N 121.2 0.2 1 971 . 88 ASN H H 9.03 0.01 1 972 . 88 ASN CA C 56.0 0.2 1 973 . 88 ASN HA H 4.54 0.01 1 974 . 88 ASN CB C 37.7 0.2 1 975 . 88 ASN HB2 H 2.99 0.01 2 976 . 88 ASN HB3 H 2.88 0.01 2 977 . 88 ASN CG C 175.4 0.2 1 978 . 88 ASN ND2 N 111.1 0.2 1 979 . 88 ASN HD21 H 7.44 0.01 2 980 . 88 ASN HD22 H 6.90 0.01 2 981 . 88 ASN C C 176.0 0.2 1 982 . 89 ASP N N 116.9 0.2 1 983 . 89 ASP H H 8.19 0.01 1 984 . 89 ASP CA C 53.7 0.2 1 985 . 89 ASP HA H 4.67 0.01 1 986 . 89 ASP CB C 40.4 0.2 1 987 . 89 ASP HB2 H 2.80 0.01 1 988 . 89 ASP HB3 H 3.08 0.01 1 989 . 89 ASP C C 177.1 0.2 1 990 . 90 GLY N N 107.0 0.2 1 991 . 90 GLY H H 8.08 0.01 1 992 . 90 GLY CA C 45.3 0.2 1 993 . 90 GLY HA2 H 4.40 0.01 2 994 . 90 GLY HA3 H 3.81 0.01 2 995 . 90 GLY C C 174.2 0.2 1 996 . 91 TYR N N 120.7 0.2 1 997 . 91 TYR H H 7.81 0.01 1 998 . 91 TYR CA C 58.6 0.2 1 999 . 91 TYR HA H 4.62 0.01 1 1000 . 91 TYR CB C 39.6 0.2 1 1001 . 91 TYR HB2 H 3.28 0.01 2 1002 . 91 TYR HB3 H 2.96 0.01 2 1003 . 91 TYR HD1 H 7.14 0.01 1 1004 . 91 TYR HD2 H 7.14 0.01 1 1005 . 91 TYR HE1 H 6.85 0.01 1 1006 . 91 TYR HE2 H 6.85 0.01 1 1007 . 91 TYR C C 173.8 0.2 1 1008 . 92 GLU N N 123.0 0.2 1 1009 . 92 GLU H H 7.90 0.01 1 1010 . 92 GLU CA C 54.2 0.2 1 1011 . 92 GLU HA H 5.28 0.01 1 1012 . 92 GLU CB C 32.6 0.2 1 1013 . 92 GLU HB2 H 1.73 0.01 1 1014 . 92 GLU HB3 H 1.73 0.01 1 1015 . 92 GLU CG C 35.8 0.2 1 1016 . 92 GLU HG2 H 1.90 0.01 2 1017 . 92 GLU HG3 H 1.83 0.01 2 1018 . 92 GLU C C 175.3 0.2 1 1019 . 93 VAL N N 123.0 0.2 1 1020 . 93 VAL H H 9.02 0.01 1 1021 . 93 VAL CA C 60.8 0.2 1 1022 . 93 VAL HA H 4.32 0.01 1 1023 . 93 VAL CB C 35.6 0.2 1 1024 . 93 VAL HB H 1.83 0.01 1 1025 . 93 VAL HG1 H 0.78 0.01 1 1026 . 93 VAL HG2 H 0.78 0.01 1 1027 . 93 VAL CG1 C 21.0 0.2 1 1028 . 93 VAL CG2 C 21.0 0.2 1 1029 . 93 VAL C C 174.2 0.2 1 1030 . 94 SER N N 121.8 0.2 1 1031 . 94 SER H H 8.63 0.01 1 1032 . 94 SER CA C 57.2 0.2 1 1033 . 94 SER HA H 5.21 0.01 1 1034 . 94 SER CB C 64.4 0.2 1 1035 . 94 SER HB2 H 3.84 0.01 1 1036 . 94 SER HB3 H 3.84 0.01 1 1037 . 94 SER C C 173.4 0.2 1 1038 . 95 ALA N N 127.1 0.2 1 1039 . 95 ALA H H 9.18 0.01 1 1040 . 95 ALA CA C 50.9 0.2 1 1041 . 95 ALA HA H 4.86 0.01 1 1042 . 95 ALA HB H 1.39 0.01 1 1043 . 95 ALA CB C 22.4 0.2 1 1044 . 95 ALA C C 175.5 0.2 1 1045 . 96 THR N N 110.0 0.2 1 1046 . 96 THR H H 7.78 0.01 1 1047 . 96 THR CA C 59.4 0.2 1 1048 . 96 THR HA H 5.24 0.01 1 1049 . 96 THR CB C 71.4 0.2 1 1050 . 96 THR HB H 4.72 0.01 1 1051 . 96 THR HG2 H 1.13 0.01 1 1052 . 96 THR CG2 C 22.4 0.2 1 1053 . 96 THR C C 174.9 0.2 1 1054 . 97 ILE N N 120.1 0.2 1 1055 . 97 ILE H H 8.41 0.01 1 1056 . 97 ILE CA C 67.4 0.2 1 1057 . 97 ILE HA H 3.72 0.01 1 1058 . 97 ILE CB C 38.3 0.2 1 1059 . 97 ILE HB H 2.18 0.01 1 1060 . 97 ILE HG2 H 1.00 0.01 1 1061 . 97 ILE CG2 C 17.2 0.2 1 1062 . 97 ILE CG1 C 29.7 0.2 1 1063 . 97 ILE HG12 H 1.40 0.01 1 1064 . 97 ILE HG13 H 1.40 0.01 1 1065 . 97 ILE HD1 H 1.13 0.01 1 1066 . 97 ILE CD1 C 14.3 0.2 1 1067 . 97 ILE C C 178.1 0.2 1 1068 . 98 ARG N N 114.7 0.2 1 1069 . 98 ARG H H 8.10 0.01 1 1070 . 98 ARG CA C 58.5 0.2 1 1071 . 98 ARG HA H 4.18 0.01 1 1072 . 98 ARG CB C 30.2 0.2 1 1073 . 98 ARG HB2 H 1.98 0.01 1 1074 . 98 ARG HB3 H 1.98 0.01 1 1075 . 98 ARG CG C 27.5 0.2 1 1076 . 98 ARG HG2 H 1.86 0.01 1 1077 . 98 ARG HG3 H 1.86 0.01 1 1078 . 98 ARG CD C 43.4 0.2 1 1079 . 98 ARG HD2 H 3.35 0.01 1 1080 . 98 ARG HD3 H 3.35 0.01 1 1081 . 98 ARG C C 177.2 0.2 1 1082 . 99 GLN CA C 55.2 0.2 1 1083 . 99 GLN HA H 4.90 0.01 1 1084 . 99 GLN CB C 28.8 0.2 1 1085 . 99 GLN HB2 H 2.51 0.01 2 1086 . 99 GLN HB3 H 2.00 0.01 2 1087 . 99 GLN CG C 35.0 0.2 1 1088 . 99 GLN HG2 H 2.57 0.01 2 1089 . 99 GLN HG3 H 2.32 0.01 2 1090 . 99 GLN CD C 180.7 0.2 1 1091 . 99 GLN NE2 N 112.4 0.2 1 1092 . 99 GLN HE21 H 7.71 0.01 2 1093 . 99 GLN HE22 H 6.92 0.01 2 1094 . 99 GLN C C 175.9 0.2 1 1095 . 100 PHE N N 123.0 0.2 1 1096 . 100 PHE H H 7.71 0.01 1 1097 . 100 PHE CA C 64.1 0.2 1 1098 . 100 PHE HA H 3.98 0.01 1 1099 . 100 PHE CB C 39.7 0.2 1 1100 . 100 PHE HB2 H 3.01 0.01 1 1101 . 100 PHE HB3 H 3.01 0.01 1 1102 . 100 PHE HD1 H 7.04 0.01 1 1103 . 100 PHE HD2 H 7.04 0.01 1 1104 . 100 PHE HE1 H 7.02 0.01 1 1105 . 100 PHE HE2 H 7.02 0.01 1 1106 . 100 PHE HZ H 7.20 0.01 1 1107 . 100 PHE C C 176.7 0.2 1 1108 . 101 ALA N N 119.5 0.2 1 1109 . 101 ALA H H 9.25 0.01 1 1110 . 101 ALA CA C 55.6 0.2 1 1111 . 101 ALA HA H 4.03 0.01 1 1112 . 101 ALA HB H 1.64 0.01 1 1113 . 101 ALA CB C 17.6 0.2 1 1114 . 101 ALA C C 180.4 0.2 1 1115 . 102 ASP N N 119.5 0.2 1 1116 . 102 ASP H H 8.54 0.01 1 1117 . 102 ASP CA C 57.5 0.2 1 1118 . 102 ASP HA H 4.36 0.01 1 1119 . 102 ASP CB C 41.6 0.2 1 1120 . 102 ASP HB2 H 2.77 0.01 2 1121 . 102 ASP HB3 H 2.74 0.01 2 1122 . 102 ASP C C 178.6 0.2 1 1123 . 103 LYS N N 118.3 0.2 1 1124 . 103 LYS H H 8.21 0.01 1 1125 . 103 LYS CA C 58.7 0.2 1 1126 . 103 LYS HA H 4.20 0.01 1 1127 . 103 LYS CB C 32.3 0.2 1 1128 . 103 LYS HB2 H 2.01 0.01 1 1129 . 103 LYS HB3 H 1.84 0.01 1 1130 . 103 LYS CG C 25.9 0.2 1 1131 . 103 LYS HG2 H 1.62 0.01 2 1132 . 103 LYS HG3 H 1.52 0.01 2 1133 . 103 LYS CD C 29.1 0.2 1 1134 . 103 LYS HD2 H 1.82 0.01 1 1135 . 103 LYS HD3 H 1.82 0.01 1 1136 . 103 LYS CE C 42.6 0.2 1 1137 . 103 LYS HE2 H 3.08 0.01 1 1138 . 103 LYS HE3 H 3.08 0.01 1 1139 . 103 LYS C C 179.3 0.2 1 1140 . 104 LEU N N 121.2 0.2 1 1141 . 104 LEU H H 8.43 0.01 1 1142 . 104 LEU CA C 55.0 0.2 1 1143 . 104 LEU HA H 4.20 0.01 1 1144 . 104 LEU CB C 39.4 0.2 1 1145 . 104 LEU HB2 H 1.52 0.01 2 1146 . 104 LEU HB3 H 1.39 0.01 2 1147 . 104 LEU CG C 28.3 0.2 1 1148 . 104 LEU HG H 1.43 0.01 1 1149 . 104 LEU HD1 H 0.59 0.01 1 1150 . 104 LEU HD2 H 0.27 0.01 1 1151 . 104 LEU CD1 C 24.0 0.2 1 1152 . 104 LEU CD2 C 22.4 0.2 1 1153 . 104 LEU C C 178.7 0.2 1 1154 . 105 SER N N 112.2 0.2 1 1155 . 105 SER H H 8.05 0.01 1 1156 . 105 SER CA C 61.7 0.2 1 1157 . 105 SER HA H 4.09 0.01 1 1158 . 105 SER CB C 63.1 0.2 1 1159 . 105 SER HB2 H 3.97 0.01 2 1160 . 105 SER HB3 H 3.92 0.01 2 1161 . 105 SER C C 174.5 0.2 1 1162 . 106 HIS N N 115.9 0.2 1 1163 . 106 HIS H H 7.41 0.01 1 1164 . 106 HIS CA C 55.5 0.2 1 1165 . 106 HIS HA H 4.78 0.01 1 1166 . 106 HIS CB C 28.8 0.2 1 1167 . 106 HIS HB2 H 3.57 0.01 2 1168 . 106 HIS HB3 H 3.13 0.01 2 1169 . 106 HIS HD2 H 7.50 0.01 1 1170 . 106 HIS C C 174.2 0.2 1 1171 . 107 TYR N N 124.3 0.2 1 1172 . 107 TYR H H 7.72 0.01 1 1173 . 107 TYR CA C 58.2 0.2 1 1174 . 107 TYR HA H 4.75 0.01 1 1175 . 107 TYR CB C 38.5 0.2 1 1176 . 107 TYR HB2 H 3.32 0.01 2 1177 . 107 TYR HB3 H 3.13 0.01 2 1178 . 107 TYR HD1 H 7.13 0.01 1 1179 . 107 TYR HD2 H 7.13 0.01 1 1180 . 107 TYR HE1 H 6.81 0.01 1 1181 . 107 TYR HE2 H 6.81 0.01 1 1182 . 107 TYR C C 175.0 0.2 1 1183 . 108 PRO CD C 50.7 0.2 1 1184 . 108 PRO CA C 65.5 0.2 1 1185 . 108 PRO HA H 4.41 0.01 1 1186 . 108 PRO CB C 31.3 0.2 1 1187 . 108 PRO HB2 H 2.29 0.01 2 1188 . 108 PRO HB3 H 1.96 0.01 2 1189 . 108 PRO CG C 27.7 0.2 1 1190 . 108 PRO HG2 H 1.95 0.01 1 1191 . 108 PRO HG3 H 1.95 0.01 1 1192 . 108 PRO HD2 H 3.91 0.01 2 1193 . 108 PRO HD3 H 3.15 0.01 2 1194 . 108 PRO C C 177.2 0.2 1 1195 . 109 ALA N N 120.1 0.2 1 1196 . 109 ALA H H 7.45 0.01 1 1197 . 109 ALA CA C 53.9 0.2 1 1198 . 109 ALA HA H 4.26 0.01 1 1199 . 109 ALA HB H 1.42 0.01 1 1200 . 109 ALA CB C 19.1 0.2 1 1201 . 109 ALA C C 178.8 0.2 1 1202 . 110 ILE N N 118.0 0.2 1 1203 . 110 ILE H H 7.71 0.01 1 1204 . 110 ILE CA C 62.0 0.2 1 1205 . 110 ILE HA H 4.09 0.01 1 1206 . 110 ILE CB C 38.3 0.2 1 1207 . 110 ILE HB H 2.13 0.01 1 1208 . 110 ILE HG2 H 0.95 0.01 1 1209 . 110 ILE CG2 C 17.8 0.2 1 1210 . 110 ILE CG1 C 28.0 0.2 1 1211 . 110 ILE HG12 H 1.66 0.01 2 1212 . 110 ILE HG13 H 1.32 0.01 2 1213 . 110 ILE HD1 H 0.96 0.01 1 1214 . 110 ILE CD1 C 13.2 0.2 1 1215 . 110 ILE C C 176.7 0.2 1 1216 . 111 ALA N N 124.8 0.2 1 1217 . 111 ALA H H 8.19 0.01 1 1218 . 111 ALA CA C 54.2 0.2 1 1219 . 111 ALA HA H 4.11 0.01 1 1220 . 111 ALA HB H 1.39 0.01 1 1221 . 111 ALA CB C 18.6 0.2 1 1222 . 111 ALA C C 178.8 0.2 1 1223 . 112 ALA N N 120.1 0.2 1 1224 . 112 ALA H H 7.99 0.01 1 1225 . 112 ALA CA C 53.6 0.2 1 1226 . 112 ALA HA H 4.31 0.01 1 1227 . 112 ALA HB H 1.47 0.01 1 1228 . 112 ALA CB C 18.6 0.2 1 1229 . 112 ALA C C 177.4 0.2 1 1230 . 113 ALA N N 121.2 0.2 1 1231 . 113 ALA H H 7.77 0.01 1 1232 . 113 ALA CA C 53.1 0.2 1 1233 . 113 ALA HA H 4.32 0.01 1 1234 . 113 ALA HB H 1.49 0.01 1 1235 . 113 ALA CB C 18.7 0.2 1 1236 . 113 ALA C C 178.4 0.2 1 1237 . 114 LEU N N 119.5 0.2 1 1238 . 114 LEU H H 7.93 0.01 1 1239 . 114 LEU CA C 55.8 0.2 1 1240 . 114 LEU HA H 4.31 0.01 1 1241 . 114 LEU CB C 42.3 0.2 1 1242 . 114 LEU HB2 H 1.82 0.01 1 1243 . 114 LEU HB3 H 1.67 0.01 1 1244 . 114 LEU CG C 26.9 0.2 1 1245 . 114 LEU HG H 1.81 0.01 1 1246 . 114 LEU HD1 H 0.96 0.01 2 1247 . 114 LEU HD2 H 0.95 0.01 2 1248 . 114 LEU CD1 C 25.3 0.2 2 1249 . 114 LEU CD2 C 23.4 0.2 2 1250 . 114 LEU C C 177.5 0.2 1 1251 . 115 ASP N N 120.1 0.2 1 1252 . 115 ASP H H 8.10 0.01 1 1253 . 115 ASP CA C 54.7 0.2 1 1254 . 115 ASP HA H 4.65 0.01 1 1255 . 115 ASP CB C 41.1 0.2 1 1256 . 115 ASP HB2 H 2.82 0.01 2 1257 . 115 ASP HB3 H 2.72 0.01 2 1258 . 115 ASP C C 176.3 0.2 1 1259 . 116 ARG N N 120.6 0.2 1 1260 . 116 ARG H H 8.12 0.01 1 1261 . 116 ARG CA C 56.2 0.2 1 1262 . 116 ARG HA H 4.39 0.01 1 1263 . 116 ARG CB C 30.7 0.2 1 1264 . 116 ARG HB2 H 1.98 0.01 2 1265 . 116 ARG HB3 H 1.86 0.01 2 1266 . 116 ARG CG C 27.2 0.2 1 1267 . 116 ARG HG2 H 1.74 0.01 1 1268 . 116 ARG HG3 H 1.74 0.01 1 1269 . 116 ARG CD C 43.4 0.2 1 1270 . 116 ARG HD2 H 3.27 0.01 1 1271 . 116 ARG HD3 H 3.27 0.01 1 1272 . 116 ARG C C 176.0 0.2 1 1273 . 117 ASN N N 119.6 0.2 1 1274 . 117 ASN H H 8.49 0.01 1 1275 . 117 ASN CA C 53.6 0.2 1 1276 . 117 ASN HA H 4.39 0.01 1 1277 . 117 ASN CB C 39.1 0.2 1 1278 . 117 ASN HB2 H 2.94 0.01 2 1279 . 117 ASN HB3 H 2.84 0.01 2 1280 . 117 ASN CG C 175.5 0.2 1 1281 . 117 ASN ND2 N 113.5 0.2 1 1282 . 117 ASN HD21 H 7.73 0.01 2 1283 . 117 ASN HD22 H 6.97 0.01 2 1284 . 117 ASN C C 174.9 0.2 1 1285 . 118 VAL N N 120.1 0.2 1 1286 . 118 VAL H H 7.98 0.01 1 1287 . 118 VAL CA C 62.6 0.2 1 1288 . 118 VAL HA H 4.20 0.01 1 1289 . 118 VAL CB C 32.8 0.2 1 1290 . 118 VAL HB H 2.19 0.01 1 1291 . 118 VAL HG1 H 1.03 0.01 1 1292 . 118 VAL HG2 H 1.03 0.01 1 1293 . 118 VAL CG1 C 21.2 0.2 1 1294 . 118 VAL CG2 C 21.2 0.2 1 1295 . 118 VAL C C 175.1 0.2 1 1296 . 119 LYS N N 129.9 0.2 1 1297 . 119 LYS H H 7.87 0.01 1 1298 . 119 LYS CA C 57.7 0.2 1 1299 . 119 LYS HA H 4.18 0.01 1 1300 . 119 LYS CB C 34.0 0.2 1 1301 . 119 LYS HB2 H 1.89 0.01 2 1302 . 119 LYS HB3 H 1.78 0.01 2 1303 . 119 LYS HG2 H 1.47 0.01 1 1304 . 119 LYS HG3 H 1.47 0.01 1 1305 . 119 LYS CD C 29.1 0.2 1 1306 . 119 LYS HD2 H 1.83 0.01 1 1307 . 119 LYS HD3 H 1.83 0.01 1 1308 . 119 LYS HE2 H 2.91 0.01 1 1309 . 119 LYS HE3 H 2.91 0.01 1 1310 . 119 LYS C C 181.1 0.2 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'DivIB beta domain, cis isomer' _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 GLY CA C 43.4 0.2 1 2 . 1 GLY HA2 H 3.97 0.01 1 3 . 1 GLY HA3 H 3.97 0.01 1 4 . 2 SER CA C 58.2 0.2 1 5 . 2 SER HA H 4.45 0.01 1 6 . 2 SER CB C 63.9 0.2 1 7 . 2 SER HB2 H 3.82 0.01 2 8 . 2 SER HB3 H 3.77 0.01 2 9 . 2 SER C C 174.0 0.2 1 10 . 3 GLU N N 123.0 0.2 1 11 . 3 GLU H H 8.44 0.01 1 12 . 3 GLU CA C 56.6 0.2 1 13 . 3 GLU HA H 4.21 0.01 1 14 . 3 GLU CB C 29.9 0.2 1 15 . 3 GLU HB2 H 1.85 0.01 2 16 . 3 GLU HB3 H 1.76 0.01 2 17 . 3 GLU CG C 35.8 0.2 1 18 . 3 GLU HG2 H 2.09 0.01 2 19 . 3 GLU HG3 H 2.03 0.01 2 20 . 3 GLU C C 175.7 0.2 1 21 . 4 TRP N N 120.3 0.2 1 22 . 4 TRP H H 7.79 0.01 1 23 . 4 TRP CA C 56.1 0.2 1 24 . 4 TRP HA H 4.91 0.01 1 25 . 4 TRP CB C 31.8 0.2 1 26 . 4 TRP HB2 H 3.29 0.01 2 27 . 4 TRP HB3 H 3.19 0.01 2 28 . 4 TRP NE1 N 129.2 0.2 1 29 . 4 TRP HD1 H 7.29 0.01 1 30 . 4 TRP HE3 H 7.72 0.01 1 31 . 4 TRP HE1 H 10.13 0.01 1 32 . 4 TRP HZ3 H 7.22 0.01 1 33 . 4 TRP HZ2 H 7.56 0.01 1 34 . 4 TRP HH2 H 7.30 0.01 1 35 . 4 TRP C C 175.8 0.2 1 36 . 5 ARG N N 123.1 0.2 1 37 . 5 ARG H H 9.17 0.01 1 38 . 5 ARG CA C 56.3 0.2 1 39 . 5 ARG HA H 4.38 0.01 1 40 . 5 ARG CB C 31.7 0.2 1 41 . 5 ARG HB2 H 1.78 0.01 1 42 . 5 ARG HB3 H 1.78 0.01 1 43 . 5 ARG CG C 27.5 0.2 1 44 . 5 ARG HG2 H 1.67 0.01 1 45 . 5 ARG HG3 H 1.67 0.01 1 46 . 5 ARG CD C 43.9 0.2 1 47 . 5 ARG HD2 H 3.30 0.01 1 48 . 5 ARG HD3 H 3.30 0.01 1 49 . 5 ARG NE N 122.7 0.2 1 50 . 5 ARG HE H 7.24 0.01 1 51 . 5 ARG C C 176.1 0.2 1 52 . 6 ARG N N 123.8 0.2 1 53 . 6 ARG H H 8.57 0.01 1 54 . 6 ARG CA C 56.6 0.2 1 55 . 6 ARG HA H 4.50 0.01 1 56 . 6 ARG CB C 29.6 0.2 1 57 . 6 ARG HB2 H 1.79 0.01 2 58 . 6 ARG HB3 H 1.67 0.01 2 59 . 6 ARG CG C 27.8 0.2 1 60 . 6 ARG HG2 H 1.35 0.01 1 61 . 6 ARG HG3 H 1.35 0.01 1 62 . 6 ARG CD C 43.7 0.2 1 63 . 6 ARG HD2 H 3.16 0.01 2 64 . 6 ARG HD3 H 3.08 0.01 2 65 . 6 ARG NE N 122.6 0.2 1 66 . 6 ARG HE H 7.37 0.01 1 67 . 6 ARG C C 175.7 0.2 1 68 . 7 ILE N N 120.1 0.2 1 69 . 7 ILE H H 8.40 0.01 1 70 . 7 ILE CA C 60.0 0.2 1 71 . 7 ILE HA H 4.51 0.01 1 72 . 7 ILE CB C 40.7 0.2 1 73 . 7 ILE HB H 1.81 0.01 1 74 . 7 ILE HG2 H 0.80 0.01 1 75 . 7 ILE CG2 C 18.8 0.2 1 76 . 7 ILE CG1 C 27.7 0.2 1 77 . 7 ILE HG12 H 1.69 0.01 1 78 . 7 ILE HG13 H 1.69 0.01 1 79 . 7 ILE HD1 H 0.80 0.01 1 80 . 7 ILE CD1 C 14.8 0.2 1 81 . 7 ILE C C 172.5 0.2 1 82 . 8 ALA N N 116.1 0.2 1 83 . 8 ALA H H 7.47 0.01 1 84 . 8 ALA CA C 51.5 0.2 1 85 . 8 ALA HA H 4.71 0.01 1 86 . 8 ALA HB H 1.29 0.01 1 87 . 8 ALA CB C 21.6 0.2 1 88 . 8 ALA C C 174.4 0.2 1 89 . 9 TYR N N 114.8 0.2 1 90 . 9 TYR H H 8.65 0.01 1 91 . 9 TYR CA C 56.6 0.2 1 92 . 9 TYR HA H 5.45 0.01 1 93 . 9 TYR CB C 43.1 0.2 1 94 . 9 TYR HB2 H 2.83 0.01 1 95 . 9 TYR HB3 H 2.83 0.01 1 96 . 9 TYR HD1 H 6.75 0.01 1 97 . 9 TYR HD2 H 6.75 0.01 1 98 . 9 TYR HE1 H 6.82 0.01 1 99 . 9 TYR HE2 H 6.82 0.01 1 100 . 9 TYR C C 175.2 0.2 1 101 . 10 VAL N N 121.5 0.2 1 102 . 10 VAL H H 9.66 0.01 1 103 . 10 VAL CA C 62.3 0.2 1 104 . 10 VAL HA H 4.60 0.01 1 105 . 10 VAL CB C 34.8 0.2 1 106 . 10 VAL HB H 2.15 0.01 1 107 . 10 VAL HG1 H 1.10 0.01 1 108 . 10 VAL HG2 H 0.98 0.01 1 109 . 10 VAL CG1 C 21.3 0.2 1 110 . 10 VAL CG2 C 23.2 0.2 1 111 . 10 VAL C C 174.8 0.2 1 112 . 11 TYR N N 128.2 0.2 1 113 . 11 TYR H H 8.46 0.01 1 114 . 11 TYR CA C 55.8 0.2 1 115 . 11 TYR HA H 5.35 0.01 1 116 . 11 TYR CB C 39.8 0.2 1 117 . 11 TYR HB2 H 2.62 0.01 1 118 . 11 TYR HB3 H 2.98 0.01 1 119 . 11 TYR HD1 H 6.13 0.01 1 120 . 11 TYR HD2 H 6.13 0.01 1 121 . 11 TYR HE1 H 6.31 0.01 1 122 . 11 TYR HE2 H 6.31 0.01 1 123 . 11 TYR C C 174.5 0.2 1 124 . 12 ASP N N 128.7 0.2 1 125 . 12 ASP H H 8.76 0.01 1 126 . 12 ASP CA C 54.2 0.2 1 127 . 12 ASP HA H 4.62 0.01 1 128 . 12 ASP CB C 44.2 0.2 1 129 . 12 ASP HB2 H 2.79 0.01 1 130 . 12 ASP HB3 H 2.56 0.01 1 131 . 12 ASP C C 175.0 0.2 1 132 . 13 ARG N N 123.0 0.2 1 133 . 13 ARG H H 8.49 0.01 1 134 . 13 ARG CA C 57.7 0.2 1 135 . 13 ARG HA H 4.29 0.01 1 136 . 13 ARG CB C 27.5 0.2 1 137 . 13 ARG HB2 H 1.93 0.01 2 138 . 13 ARG HB3 H 1.64 0.01 2 139 . 13 ARG HG2 H 1.67 0.01 1 140 . 13 ARG HG3 H 1.67 0.01 1 141 . 13 ARG CD C 43.6 0.2 1 142 . 13 ARG HD2 H 3.27 0.01 1 143 . 13 ARG HD3 H 3.27 0.01 1 144 . 13 ARG C C 176.6 0.2 1 145 . 14 GLN N N 110.7 0.2 1 146 . 14 GLN H H 7.88 0.01 1 147 . 14 GLN CA C 57.7 0.2 1 148 . 14 GLN HA H 3.68 0.01 1 149 . 14 GLN CB C 27.2 0.2 1 150 . 14 GLN HB2 H 2.29 0.01 1 151 . 14 GLN HB3 H 2.29 0.01 1 152 . 14 GLN CG C 35.0 0.2 1 153 . 14 GLN HG2 H 2.37 0.01 2 154 . 14 GLN HG3 H 2.28 0.01 2 155 . 14 GLN CD C 181.1 0.2 1 156 . 14 GLN NE2 N 111.7 0.2 1 157 . 14 GLN HE21 H 7.53 0.01 2 158 . 14 GLN HE22 H 6.86 0.01 2 159 . 14 GLN C C 173.8 0.2 1 160 . 15 THR N N 115.9 0.2 1 161 . 15 THR H H 7.30 0.01 1 162 . 15 THR CA C 61.9 0.2 1 163 . 15 THR HA H 4.30 0.01 1 164 . 15 THR CB C 71.1 0.2 1 165 . 15 THR HB H 3.68 0.01 1 166 . 15 THR HG2 H 0.44 0.01 1 167 . 15 THR CG2 C 21.5 0.2 1 168 . 15 THR C C 169.9 0.2 1 169 . 16 PHE N N 122.0 0.2 1 170 . 16 PHE H H 8.89 0.01 1 171 . 16 PHE CA C 56.8 0.2 1 172 . 16 PHE HA H 5.07 0.01 1 173 . 16 PHE CB C 39.9 0.2 1 174 . 16 PHE HB2 H 3.17 0.01 1 175 . 16 PHE HB3 H 2.49 0.01 1 176 . 16 PHE HD1 H 7.07 0.01 1 177 . 16 PHE HD2 H 7.07 0.01 1 178 . 16 PHE HE1 H 7.20 0.01 1 179 . 16 PHE HE2 H 7.20 0.01 1 180 . 16 PHE HZ H 7.29 0.01 1 181 . 16 PHE C C 175.2 0.2 1 182 . 17 PHE N N 122.1 0.2 1 183 . 17 PHE H H 9.48 0.01 1 184 . 17 PHE CA C 55.2 0.2 1 185 . 17 PHE HA H 5.36 0.01 1 186 . 17 PHE CB C 41.5 0.2 1 187 . 17 PHE HB2 H 3.01 0.01 1 188 . 17 PHE HB3 H 2.86 0.01 1 189 . 17 PHE HD1 H 7.36 0.01 1 190 . 17 PHE HD2 H 7.36 0.01 1 191 . 17 PHE HE1 H 7.58 0.01 1 192 . 17 PHE HE2 H 7.58 0.01 1 193 . 17 PHE HZ H 7.43 0.01 1 194 . 17 PHE C C 173.6 0.2 1 195 . 18 PRO CD C 51.2 0.2 1 196 . 18 PRO CA C 63.6 0.2 1 197 . 18 PRO HA H 4.21 0.01 1 198 . 18 PRO CB C 32.6 0.2 1 199 . 18 PRO HB2 H 2.06 0.01 2 200 . 18 PRO HB3 H 1.84 0.01 2 201 . 18 PRO CG C 28.0 0.2 1 202 . 18 PRO HG2 H 1.70 0.01 2 203 . 18 PRO HG3 H 1.36 0.01 2 204 . 18 PRO HD2 H 4.38 0.01 2 205 . 18 PRO HD3 H 4.21 0.01 2 206 . 18 PRO C C 173.5 0.2 1 207 . 19 LEU N N 124.5 0.2 1 208 . 19 LEU H H 8.43 0.01 1 209 . 19 LEU CA C 53.1 0.2 1 210 . 19 LEU HA H 4.90 0.01 1 211 . 19 LEU CB C 45.3 0.2 1 212 . 19 LEU HB2 H 1.42 0.01 2 213 . 19 LEU HB3 H 0.96 0.01 2 214 . 19 LEU CG C 26.7 0.2 1 215 . 19 LEU HG H 1.32 0.01 1 216 . 19 LEU HD1 H 0.56 0.01 2 217 . 19 LEU HD2 H 0.51 0.01 2 218 . 19 LEU CD1 C 23.7 0.2 2 219 . 19 LEU CD2 C 25.9 0.2 2 220 . 19 LEU C C 175.6 0.2 1 221 . 20 LEU N N 123.0 0.2 1 222 . 20 LEU H H 8.46 0.01 1 223 . 20 LEU CA C 53.4 0.2 1 224 . 20 LEU HA H 5.11 0.01 1 225 . 20 LEU CB C 43.9 0.2 1 226 . 20 LEU HB2 H 2.26 0.01 1 227 . 20 LEU HB3 H 1.37 0.01 1 228 . 20 LEU CG C 27.2 0.2 1 229 . 20 LEU HG H 1.71 0.01 1 230 . 20 LEU HD1 H 0.98 0.01 1 231 . 20 LEU HD2 H 0.80 0.01 1 232 . 20 LEU CD1 C 25.6 0.2 1 233 . 20 LEU CD2 C 22.4 0.2 1 234 . 20 LEU C C 179.7 0.2 1 235 . 21 GLU N N 116.5 0.2 1 236 . 21 GLU H H 8.44 0.01 1 237 . 21 GLU CA C 58.4 0.2 1 238 . 21 GLU HA H 3.84 0.01 1 239 . 21 GLU CB C 30.5 0.2 1 240 . 21 GLU HB2 H 2.38 0.01 1 241 . 21 GLU HB3 H 2.08 0.01 1 242 . 21 GLU CG C 36.9 0.2 1 243 . 21 GLU HG2 H 2.52 0.01 2 244 . 21 GLU HG3 H 2.37 0.01 2 245 . 21 GLU C C 174.3 0.2 1 246 . 22 ASN N N 113.9 0.2 1 247 . 22 ASN H H 7.03 0.01 1 248 . 22 ASN CA C 52.1 0.2 1 249 . 22 ASN HA H 4.40 0.01 1 250 . 22 ASN CB C 36.7 0.2 1 251 . 22 ASN HB2 H 2.84 0.01 1 252 . 22 ASN HB3 H 1.66 0.01 1 253 . 22 ASN CG C 175.6 0.2 1 254 . 22 ASN ND2 N 105.9 0.2 1 255 . 22 ASN HD21 H 6.40 0.01 2 256 . 22 ASN HD22 H 5.64 0.01 2 257 . 22 ASN C C 176.2 0.2 1 258 . 23 GLY N N 108.5 0.2 1 259 . 23 GLY H H 8.24 0.01 1 260 . 23 GLY CA C 45.1 0.2 1 261 . 23 GLY HA2 H 3.50 0.01 1 262 . 23 GLY HA3 H 4.11 0.01 1 263 . 23 GLY C C 172.8 0.2 1 264 . 24 ARG N N 119.0 0.2 1 265 . 24 ARG H H 7.04 0.01 1 266 . 24 ARG CA C 56.0 0.2 1 267 . 24 ARG HA H 4.16 0.01 1 268 . 24 ARG CB C 31.0 0.2 1 269 . 24 ARG HB2 H 1.72 0.01 2 270 . 24 ARG HB3 H 1.68 0.01 2 271 . 24 ARG CG C 27.2 0.2 1 272 . 24 ARG HG2 H 1.52 0.01 2 273 . 24 ARG HG3 H 1.40 0.01 2 274 . 24 ARG CD C 43.3 0.2 1 275 . 24 ARG HD2 H 3.11 0.01 1 276 . 24 ARG HD3 H 3.11 0.01 1 277 . 24 ARG C C 174.2 0.2 1 278 . 25 LEU N N 125.1 0.2 1 279 . 25 LEU H H 8.16 0.01 1 280 . 25 LEU CA C 54.0 0.2 1 281 . 25 LEU HA H 4.99 0.01 1 282 . 25 LEU CB C 44.2 0.2 1 283 . 25 LEU HB2 H 1.44 0.01 1 284 . 25 LEU HB3 H 1.44 0.01 1 285 . 25 LEU CG C 27.7 0.2 1 286 . 25 LEU HG H 1.39 0.01 1 287 . 25 LEU HD1 H 0.81 0.01 2 288 . 25 LEU HD2 H 0.69 0.01 2 289 . 25 LEU CD1 C 25.6 0.2 1 290 . 25 LEU CD2 C 25.6 0.2 1 291 . 25 LEU C C 177.7 0.2 1 292 . 26 LEU N N 126.3 0.2 1 293 . 26 LEU H H 8.62 0.01 1 294 . 26 LEU CA C 53.0 0.2 1 295 . 26 LEU HA H 4.79 0.01 1 296 . 26 LEU CB C 39.9 0.2 1 297 . 26 LEU HB2 H 1.86 0.01 1 298 . 26 LEU HB3 H 1.55 0.01 1 299 . 26 LEU CG C 26.1 0.2 1 300 . 26 LEU HG H 1.57 0.01 1 301 . 26 LEU HD1 H 0.98 0.01 2 302 . 26 LEU HD2 H 0.88 0.01 2 303 . 26 LEU CD1 C 25.9 0.2 2 304 . 26 LEU CD2 C 23.0 0.2 2 305 . 26 LEU C C 177.1 0.2 1 306 . 27 LYS N N 123.0 0.2 1 307 . 27 LYS H H 7.67 0.01 1 308 . 27 LYS CA C 58.9 0.2 1 309 . 27 LYS HA H 4.06 0.01 1 310 . 27 LYS CB C 32.0 0.2 1 311 . 27 LYS HB2 H 1.79 0.01 1 312 . 27 LYS HB3 H 1.79 0.01 1 313 . 27 LYS CG C 25.5 0.2 1 314 . 27 LYS HG2 H 1.39 0.01 2 315 . 27 LYS HG3 H 0.97 0.01 2 316 . 27 LYS CD C 28.8 0.2 1 317 . 27 LYS HD2 H 1.45 0.01 1 318 . 27 LYS HD3 H 1.45 0.01 1 319 . 27 LYS CE C 41.6 0.2 1 320 . 27 LYS HE2 H 2.74 0.01 1 321 . 27 LYS HE3 H 2.74 0.01 1 322 . 27 LYS C C 178.1 0.2 1 323 . 28 GLN N N 116.3 0.2 1 324 . 28 GLN H H 9.06 0.01 1 325 . 28 GLN CA C 56.7 0.2 1 326 . 28 GLN HA H 4.62 0.01 1 327 . 28 GLN CB C 28.3 0.2 1 328 . 28 GLN HB2 H 2.41 0.01 2 329 . 28 GLN HB3 H 2.25 0.01 2 330 . 28 GLN CG C 34.5 0.2 1 331 . 28 GLN HG2 H 2.52 0.01 2 332 . 28 GLN HG3 H 2.61 0.01 2 333 . 28 GLN CD C 177.3 0.2 1 334 . 28 GLN NE2 N 112.4 0.2 1 335 . 28 GLN HE21 H 7.71 0.01 2 336 . 28 GLN HE22 H 6.93 0.01 2 337 . 28 GLN C C 176.2 0.2 1 338 . 29 GLU N N 119.4 0.2 1 339 . 29 GLU H H 7.53 0.01 1 340 . 29 GLU CA C 55.1 0.2 1 341 . 29 GLU HA H 4.84 0.01 1 342 . 29 GLU CB C 29.9 0.2 1 343 . 29 GLU HB2 H 2.67 0.01 2 344 . 29 GLU HB3 H 1.79 0.01 2 345 . 29 GLU CG C 36.6 0.2 1 346 . 29 GLU HG2 H 2.30 0.01 1 347 . 29 GLU HG3 H 2.30 0.01 1 348 . 29 GLU C C 175.5 0.2 1 349 . 30 GLY N N 106.2 0.2 1 350 . 30 GLY H H 8.08 0.01 1 351 . 30 GLY CA C 46.5 0.2 1 352 . 30 GLY HA2 H 4.53 0.01 1 353 . 30 GLY HA3 H 3.33 0.01 1 354 . 30 GLY C C 173.7 0.2 1 355 . 31 THR N N 116.3 0.2 1 356 . 31 THR H H 8.60 0.01 1 357 . 31 THR CA C 59.3 0.2 1 358 . 31 THR HA H 5.07 0.01 1 359 . 31 THR CB C 71.0 0.2 1 360 . 31 THR HB H 4.40 0.01 1 361 . 31 THR HG2 H 1.41 0.01 1 362 . 31 THR CG2 C 20.2 0.2 1 363 . 31 THR C C 173.2 0.2 1 364 . 32 LYS N N 123.1 0.2 1 365 . 32 LYS H H 8.67 0.01 1 366 . 32 LYS CA C 56.6 0.2 1 367 . 32 LYS HA H 4.85 0.01 1 368 . 32 LYS CB C 32.9 0.2 1 369 . 32 LYS HB2 H 2.23 0.01 2 370 . 32 LYS HB3 H 1.94 0.01 2 371 . 32 LYS CG C 25.3 0.2 1 372 . 32 LYS HG2 H 1.67 0.01 1 373 . 32 LYS HG3 H 1.67 0.01 1 374 . 32 LYS CD C 28.8 0.2 1 375 . 32 LYS HD2 H 1.81 0.01 1 376 . 32 LYS HD3 H 1.81 0.01 1 377 . 32 LYS CE C 42.3 0.2 1 378 . 32 LYS HE2 H 3.10 0.01 1 379 . 32 LYS HE3 H 3.10 0.01 1 380 . 32 LYS C C 176.6 0.2 1 381 . 33 THR N N 116.2 0.2 1 382 . 33 THR H H 7.87 0.01 1 383 . 33 THR CA C 61.4 0.2 1 384 . 33 THR HA H 4.37 0.01 1 385 . 33 THR CB C 70.1 0.2 1 386 . 33 THR HB H 3.94 0.01 1 387 . 33 THR HG2 H 1.19 0.01 1 388 . 33 THR CG2 C 21.8 0.2 1 389 . 33 THR C C 172.9 0.2 1 390 . 34 ALA N N 129.9 0.2 1 391 . 34 ALA H H 8.29 0.01 1 392 . 34 ALA CA C 49.9 0.2 1 393 . 34 ALA HA H 2.80 0.01 1 394 . 34 ALA HB H 0.91 0.01 1 395 . 34 ALA CB C 17.5 0.2 1 396 . 34 ALA C C 175.2 0.2 1 397 . 35 PRO CD C 49.9 0.2 1 398 . 35 PRO CA C 61.7 0.2 1 399 . 35 PRO HA H 4.36 0.01 1 400 . 35 PRO CB C 33.7 0.2 1 401 . 35 PRO HB2 H 1.66 0.01 2 402 . 35 PRO HB3 H 1.59 0.01 2 403 . 35 PRO CG C 26.1 0.2 1 404 . 35 PRO HG2 H 1.03 0.01 2 405 . 35 PRO HG3 H 0.58 0.01 2 406 . 35 PRO HD2 H 2.52 0.01 2 407 . 35 PRO HD3 H 2.21 0.01 2 408 . 35 PRO C C 176.6 0.2 1 409 . 36 SER N N 110.5 0.2 1 410 . 36 SER H H 8.52 0.01 1 411 . 36 SER CA C 57.9 0.2 1 412 . 36 SER HA H 4.78 0.01 1 413 . 36 SER CB C 64.9 0.2 1 414 . 36 SER HB2 H 3.81 0.01 1 415 . 36 SER HB3 H 4.01 0.01 1 416 . 36 SER C C 175.0 0.2 1 417 . 37 ASP N N 117.8 0.2 1 418 . 37 ASP H H 8.46 0.01 1 419 . 37 ASP CA C 53.9 0.2 1 420 . 37 ASP HA H 4.68 0.01 1 421 . 37 ASP CB C 40.7 0.2 1 422 . 37 ASP HB2 H 2.70 0.01 1 423 . 37 ASP HB3 H 3.03 0.01 1 424 . 37 ASP C C 174.3 0.2 1 425 . 38 ALA N N 121.2 0.2 1 426 . 38 ALA H H 7.54 0.01 1 427 . 38 ALA CA C 51.2 0.2 1 428 . 38 ALA HA H 4.67 0.01 1 429 . 38 ALA HB H 1.31 0.01 1 430 . 38 ALA CB C 19.1 0.2 1 431 . 38 ALA C C 173.6 0.2 1 432 . 39 PRO CD C 49.8 0.2 1 433 . 39 PRO CA C 62.5 0.2 1 434 . 39 PRO HA H 4.58 0.01 1 435 . 39 PRO CB C 32.8 0.2 1 436 . 39 PRO HB2 H 1.66 0.01 1 437 . 39 PRO HB3 H 2.10 0.01 1 438 . 39 PRO CG C 27.8 0.2 1 439 . 39 PRO HG2 H 2.28 0.01 2 440 . 39 PRO HG3 H 2.14 0.01 2 441 . 39 PRO HD2 H 4.06 0.01 2 442 . 39 PRO HD3 H 3.89 0.01 2 443 . 39 PRO C C 175.2 0.2 1 444 . 40 VAL N N 118.1 0.2 1 445 . 40 VAL H H 7.83 0.01 1 446 . 40 VAL CA C 61.3 0.2 1 447 . 40 VAL HA H 4.87 0.01 1 448 . 40 VAL CB C 34.5 0.2 1 449 . 40 VAL HB H 2.26 0.01 1 450 . 40 VAL HG1 H 1.20 0.01 1 451 . 40 VAL HG2 H 1.18 0.01 1 452 . 40 VAL CG1 C 22.6 0.2 1 453 . 40 VAL CG2 C 21.0 0.2 1 454 . 40 VAL C C 175.8 0.2 1 455 . 41 LEU N N 129.3 0.2 1 456 . 41 LEU H H 9.61 0.01 1 457 . 41 LEU CA C 55.0 0.2 1 458 . 41 LEU HA H 5.20 0.01 1 459 . 41 LEU CB C 40.4 0.2 1 460 . 41 LEU HB2 H 1.71 0.01 2 461 . 41 LEU HB3 H 1.08 0.01 2 462 . 41 LEU CG C 28.3 0.2 1 463 . 41 LEU HG H 1.39 0.01 1 464 . 41 LEU HD1 H 0.22 0.01 1 465 . 41 LEU HD2 H 0.05 0.01 1 466 . 41 LEU CD1 C 25.1 0.2 1 467 . 41 LEU CD2 C 24.3 0.2 1 468 . 41 LEU C C 173.9 0.2 1 469 . 42 VAL N N 117.2 0.2 1 470 . 42 VAL H H 8.86 0.01 1 471 . 42 VAL CA C 63.1 0.2 1 472 . 42 VAL HA H 4.58 0.01 1 473 . 42 VAL CB C 34.5 0.2 1 474 . 42 VAL HB H 1.29 0.01 1 475 . 42 VAL CG1 C 21.8 0.2 1 476 . 42 VAL HG1 H 0.88 0.01 1 477 . 42 VAL HG2 H 0.88 0.01 1 478 . 42 VAL C C 175.5 0.2 1 479 . 43 GLY N N 117.7 0.2 1 480 . 43 GLY H H 9.59 0.01 1 481 . 43 GLY CA C 45.8 0.2 1 482 . 43 GLY HA2 H 4.57 0.01 2 483 . 43 GLY HA3 H 3.99 0.01 2 484 . 43 GLY C C 175.3 0.2 1 485 . 44 TRP N N 123.0 0.2 1 486 . 44 TRP H H 9.04 0.01 1 487 . 44 TRP CA C 58.2 0.2 1 488 . 44 TRP HA H 4.21 0.01 1 489 . 44 TRP CB C 28.3 0.2 1 490 . 44 TRP HB2 H 3.20 0.01 2 491 . 44 TRP HB3 H 2.99 0.01 2 492 . 44 TRP NE1 N 131.9 0.2 1 493 . 44 TRP HD1 H 7.04 0.01 1 494 . 44 TRP HE3 H 7.29 0.01 1 495 . 44 TRP HE1 H 10.58 0.01 1 496 . 44 TRP HZ3 H 6.72 0.01 1 497 . 44 TRP HZ2 H 7.17 0.01 1 498 . 44 TRP HH2 H 6.93 0.01 1 499 . 44 TRP C C 174.2 0.2 1 500 . 45 LYS N N 121.6 0.2 1 501 . 45 LYS H H 8.39 0.01 1 502 . 45 LYS CA C 55.6 0.2 1 503 . 45 LYS HA H 4.55 0.01 1 504 . 45 LYS CB C 34.0 0.2 1 505 . 45 LYS HB2 H 2.02 0.01 2 506 . 45 LYS HB3 H 1.85 0.01 2 507 . 45 LYS CG C 24.8 0.2 1 508 . 45 LYS HG2 H 1.46 0.01 1 509 . 45 LYS HG3 H 1.43 0.01 1 510 . 45 LYS CD C 28.7 0.2 1 511 . 45 LYS HD2 H 1.74 0.01 1 512 . 45 LYS HD3 H 1.74 0.01 1 513 . 45 LYS CE C 42.1 0.2 1 514 . 45 LYS HE2 H 2.98 0.01 1 515 . 45 LYS HE3 H 2.98 0.01 1 516 . 45 LYS C C 175.6 0.2 1 517 . 46 ASP N N 119.4 0.2 1 518 . 46 ASP H H 7.77 0.01 1 519 . 46 ASP CA C 54.1 0.2 1 520 . 46 ASP HA H 4.77 0.01 1 521 . 46 ASP CB C 42.6 0.2 1 522 . 46 ASP HB2 H 2.66 0.01 1 523 . 46 ASP HB3 H 2.84 0.01 1 524 . 46 ASP C C 176.5 0.2 1 525 . 47 GLY N N 112.5 0.2 1 526 . 47 GLY H H 8.73 0.01 1 527 . 47 GLY CA C 46.6 0.2 1 528 . 47 GLY HA2 H 3.84 0.01 1 529 . 47 GLY HA3 H 4.18 0.01 1 530 . 47 GLY C C 175.9 0.2 1 531 . 48 ASP N N 122.8 0.2 1 532 . 48 ASP H H 8.44 0.01 1 533 . 48 ASP CA C 57.1 0.2 1 534 . 48 ASP HA H 4.61 0.01 1 535 . 48 ASP CB C 40.4 0.2 1 536 . 48 ASP HB2 H 2.91 0.01 2 537 . 48 ASP HB3 H 2.79 0.01 2 538 . 48 ASP C C 178.2 0.2 1 539 . 49 ALA N N 124.5 0.2 1 540 . 49 ALA H H 8.06 0.01 1 541 . 49 ALA CA C 55.0 0.2 1 542 . 49 ALA HA H 4.48 0.01 1 543 . 49 ALA HB H 1.59 0.01 1 544 . 49 ALA CB C 17.8 0.2 1 545 . 49 ALA C C 179.8 0.2 1 546 . 50 ILE N N 118.3 0.2 1 547 . 50 ILE H H 7.91 0.01 1 548 . 50 ILE CA C 65.2 0.2 1 549 . 50 ILE HA H 3.38 0.01 1 550 . 50 ILE CB C 38.3 0.2 1 551 . 50 ILE HB H 1.86 0.01 1 552 . 50 ILE HG2 H 0.67 0.01 1 553 . 50 ILE CG2 C 17.2 0.2 1 554 . 50 ILE CG1 C 30.2 0.2 1 555 . 50 ILE HG12 H 1.71 0.01 2 556 . 50 ILE HG13 H 1.60 0.01 2 557 . 50 ILE HD1 H 0.71 0.01 1 558 . 50 ILE CD1 C 13.2 0.2 1 559 . 50 ILE C C 178.1 0.2 1 560 . 51 ALA N N 124.3 0.2 1 561 . 51 ALA H H 7.90 0.01 1 562 . 51 ALA CA C 55.6 0.2 1 563 . 51 ALA HA H 4.16 0.01 1 564 . 51 ALA HB H 1.57 0.01 1 565 . 51 ALA CB C 17.9 0.2 1 566 . 51 ALA C C 180.7 0.2 1 567 . 52 GLU N N 119.6 0.2 1 568 . 52 GLU H H 8.01 0.01 1 569 . 52 GLU CA C 59.3 0.2 1 570 . 52 GLU HA H 4.17 0.01 1 571 . 52 GLU CB C 29.6 0.2 1 572 . 52 GLU HB2 H 2.30 0.01 1 573 . 52 GLU HB3 H 2.20 0.01 1 574 . 52 GLU CG C 36.4 0.2 1 575 . 52 GLU HG2 H 2.51 0.01 2 576 . 52 GLU HG3 H 2.37 0.01 2 577 . 52 GLU C C 179.6 0.2 1 578 . 53 MET N N 119.6 0.2 1 579 . 53 MET H H 8.27 0.01 1 580 . 53 MET CA C 57.1 0.2 1 581 . 53 MET HA H 4.28 0.01 1 582 . 53 MET CB C 34.2 0.2 1 583 . 53 MET HB2 H 2.01 0.01 2 584 . 53 MET HB3 H 1.89 0.01 2 585 . 53 MET CG C 29.6 0.2 1 586 . 53 MET HG2 H 2.49 0.01 1 587 . 53 MET HG3 H 2.49 0.01 1 588 . 53 MET HE H 1.17 0.01 1 589 . 53 MET CE C 18.1 0.2 1 590 . 53 MET C C 178.3 0.2 1 591 . 54 THR N N 115.6 0.2 1 592 . 54 THR H H 8.54 0.01 1 593 . 54 THR CA C 67.8 0.2 1 594 . 54 THR HA H 3.50 0.01 1 595 . 54 THR CB C 67.9 0.2 1 596 . 54 THR HB H 4.19 0.01 1 597 . 54 THR HG2 H 1.03 0.01 1 598 . 54 THR CG2 C 22.1 0.2 1 599 . 54 THR C C 175.9 0.2 1 600 . 55 GLY N N 106.1 0.2 1 601 . 55 GLY H H 7.44 0.01 1 602 . 55 GLY CA C 47.1 0.2 1 603 . 55 GLY HA2 H 4.03 0.01 2 604 . 55 GLY HA3 H 3.97 0.01 2 605 . 55 GLY C C 176.4 0.2 1 606 . 56 GLN N N 117.8 0.2 1 607 . 56 GLN H H 7.17 0.01 1 608 . 56 GLN CA C 57.7 0.2 1 609 . 56 GLN HA H 4.26 0.01 1 610 . 56 GLN CB C 29.4 0.2 1 611 . 56 GLN HB2 H 2.45 0.01 1 612 . 56 GLN HB3 H 2.45 0.01 1 613 . 56 GLN CG C 32.9 0.2 1 614 . 56 GLN HG2 H 3.21 0.01 2 615 . 56 GLN HG3 H 2.70 0.01 2 616 . 56 GLN CD C 179.1 0.2 1 617 . 56 GLN NE2 N 114.1 0.2 1 618 . 56 GLN HE21 H 7.79 0.01 2 619 . 56 GLN HE22 H 6.95 0.01 2 620 . 56 GLN C C 178.7 0.2 1 621 . 57 LEU N N 117.7 0.2 1 622 . 57 LEU H H 8.25 0.01 1 623 . 57 LEU CA C 57.7 0.2 1 624 . 57 LEU HA H 4.08 0.01 1 625 . 57 LEU CB C 42.0 0.2 1 626 . 57 LEU HB2 H 1.95 0.01 1 627 . 57 LEU HB3 H 1.41 0.01 1 628 . 57 LEU CG C 26.7 0.2 1 629 . 57 LEU HG H 1.74 0.01 1 630 . 57 LEU HD1 H 0.61 0.01 1 631 . 57 LEU HD2 H 0.78 0.01 1 632 . 57 LEU CD1 C 25.9 0.2 1 633 . 57 LEU CD2 C 23.4 0.2 1 634 . 57 LEU C C 179.3 0.2 1 635 . 58 ALA N N 117.6 0.2 1 636 . 58 ALA H H 8.20 0.01 1 637 . 58 ALA CA C 54.2 0.2 1 638 . 58 ALA HA H 4.09 0.01 1 639 . 58 ALA HB H 1.64 0.01 1 640 . 58 ALA CB C 18.9 0.2 1 641 . 58 ALA C C 177.7 0.2 1 642 . 59 GLU N N 114.2 0.2 1 643 . 59 GLU H H 7.28 0.01 1 644 . 59 GLU CA C 56.1 0.2 1 645 . 59 GLU HA H 4.41 0.01 1 646 . 59 GLU CB C 30.7 0.2 1 647 . 59 GLU HB2 H 2.30 0.01 1 648 . 59 GLU HB3 H 2.13 0.01 1 649 . 59 GLU CG C 35.6 0.2 1 650 . 59 GLU HG2 H 2.57 0.01 2 651 . 59 GLU HG3 H 2.45 0.01 2 652 . 59 GLU C C 177.2 0.2 1 653 . 60 LEU N N 120.1 0.2 1 654 . 60 LEU H H 7.44 0.01 1 655 . 60 LEU CA C 53.1 0.2 1 656 . 60 LEU HA H 4.65 0.01 1 657 . 60 LEU CB C 42.6 0.2 1 658 . 60 LEU HB2 H 2.10 0.01 2 659 . 60 LEU HB3 H 1.37 0.01 2 660 . 60 LEU CG C 26.7 0.2 1 661 . 60 LEU HG H 2.18 0.01 1 662 . 60 LEU HD1 H 1.13 0.01 2 663 . 60 LEU HD2 H 1.05 0.01 2 664 . 60 LEU CD1 C 27.8 0.2 2 665 . 60 LEU CD2 C 24.3 0.2 2 666 . 60 LEU C C 174.7 0.2 1 667 . 61 PRO CD C 50.9 0.2 1 668 . 61 PRO CA C 62.5 0.2 1 669 . 61 PRO HA H 4.70 0.01 1 670 . 61 PRO CB C 32.6 0.2 1 671 . 61 PRO HB2 H 2.67 0.01 2 672 . 61 PRO HB3 H 2.03 0.01 2 673 . 61 PRO CG C 28.0 0.2 1 674 . 61 PRO HG2 H 2.31 0.01 2 675 . 61 PRO HG3 H 2.21 0.01 2 676 . 61 PRO HD2 H 4.17 0.01 2 677 . 61 PRO HD3 H 3.45 0.01 2 678 . 61 PRO C C 178.0 0.2 1 679 . 62 ALA N N 127.6 0.2 1 680 . 62 ALA H H 8.96 0.01 1 681 . 62 ALA CA C 55.8 0.2 1 682 . 62 ALA HA H 4.13 0.01 1 683 . 62 ALA HB H 1.59 0.01 1 684 . 62 ALA CB C 18.3 0.2 1 685 . 62 ALA C C 180.5 0.2 1 686 . 63 ALA N N 118.0 0.2 1 687 . 63 ALA H H 8.88 0.01 1 688 . 63 ALA CA C 54.7 0.2 1 689 . 63 ALA HA H 4.21 0.01 1 690 . 63 ALA HB H 1.50 0.01 1 691 . 63 ALA CB C 18.8 0.2 1 692 . 63 ALA C C 180.0 0.2 1 693 . 64 VAL N N 116.9 0.2 1 694 . 64 VAL H H 7.36 0.01 1 695 . 64 VAL CA C 65.6 0.2 1 696 . 64 VAL HA H 3.81 0.01 1 697 . 64 VAL CB C 32.6 0.2 1 698 . 64 VAL HB H 2.11 0.01 1 699 . 64 VAL HG1 H 1.00 0.01 1 700 . 64 VAL HG2 H 1.22 0.01 1 701 . 64 VAL CG1 C 22.4 0.2 1 702 . 64 VAL CG2 C 22.6 0.2 1 703 . 64 VAL C C 177.5 0.2 1 704 . 65 LEU N N 119.7 0.2 1 705 . 65 LEU H H 7.52 0.01 1 706 . 65 LEU CA C 58.5 0.2 1 707 . 65 LEU HA H 4.13 0.01 1 708 . 65 LEU CB C 42.3 0.2 1 709 . 65 LEU HB2 H 1.79 0.01 1 710 . 65 LEU HB3 H 1.79 0.01 1 711 . 65 LEU CG C 27.5 0.2 1 712 . 65 LEU HG H 1.77 0.01 1 713 . 65 LEU HD1 H 1.15 0.01 2 714 . 65 LEU HD2 H 1.02 0.01 2 715 . 65 LEU CD1 C 25.6 0.2 2 716 . 65 LEU CD2 C 25.1 0.2 2 717 . 65 LEU C C 179.3 0.2 1 718 . 66 GLY N N 100.3 0.2 1 719 . 66 GLY H H 8.04 0.01 1 720 . 66 GLY CA C 45.9 0.2 1 721 . 66 GLY HA2 H 4.01 0.01 2 722 . 66 GLY HA3 H 3.79 0.01 2 723 . 66 GLY C C 173.7 0.2 1 724 . 67 ALA N N 121.2 0.2 1 725 . 67 ALA H H 7.32 0.01 1 726 . 67 ALA CA C 51.7 0.2 1 727 . 67 ALA HA H 4.65 0.01 1 728 . 67 ALA HB H 1.55 0.01 1 729 . 67 ALA CB C 19.7 0.2 1 730 . 67 ALA C C 176.4 0.2 1 731 . 68 MET N N 119.5 0.2 1 732 . 68 MET H H 7.38 0.01 1 733 . 68 MET CA C 56.1 0.2 1 734 . 68 MET HA H 4.63 0.01 1 735 . 68 MET CB C 35.6 0.2 1 736 . 68 MET HB2 H 2.33 0.01 2 737 . 68 MET HB3 H 1.74 0.01 2 738 . 68 MET CG C 32.1 0.2 1 739 . 68 MET HG2 H 3.02 0.01 2 740 . 68 MET HG3 H 2.39 0.01 2 741 . 68 MET HE H 2.03 0.01 1 742 . 68 MET CE C 18.6 0.2 1 743 . 68 MET C C 174.1 0.2 1 744 . 69 SER N N 115.9 0.2 1 745 . 69 SER H H 8.11 0.01 1 746 . 69 SER CA C 59.6 0.2 1 747 . 69 SER HA H 4.82 0.01 1 748 . 69 SER CB C 64.1 0.2 1 749 . 69 SER HB2 H 3.95 0.01 2 750 . 69 SER HB3 H 3.88 0.01 2 751 . 69 SER C C 176.4 0.2 1 752 . 70 GLU N N 115.3 0.2 1 753 . 70 GLU H H 8.08 0.01 1 754 . 70 GLU CA C 54.7 0.2 1 755 . 70 GLU HA H 5.95 0.01 1 756 . 70 GLU CB C 36.6 0.2 1 757 . 70 GLU HB2 H 2.54 0.01 2 758 . 70 GLU HB3 H 2.42 0.01 2 759 . 70 GLU CG C 36.6 0.2 1 760 . 70 GLU HG2 H 2.23 0.01 1 761 . 70 GLU HG3 H 2.23 0.01 1 762 . 70 GLU C C 175.4 0.2 1 763 . 71 ILE N N 119.9 0.2 1 764 . 71 ILE H H 9.49 0.01 1 765 . 71 ILE CA C 61.4 0.2 1 766 . 71 ILE HA H 5.31 0.01 1 767 . 71 ILE CB C 40.7 0.2 1 768 . 71 ILE HB H 2.05 0.01 1 769 . 71 ILE HG2 H 1.15 0.01 1 770 . 71 ILE CG2 C 19.1 0.2 1 771 . 71 ILE CG1 C 27.7 0.2 1 772 . 71 ILE HG12 H 1.68 0.01 2 773 . 71 ILE HG13 H 1.32 0.01 2 774 . 71 ILE HD1 H 0.89 0.01 1 775 . 71 ILE CD1 C 15.6 0.2 1 776 . 71 ILE C C 179.9 0.2 1 777 . 72 HIS N N 126.0 0.2 1 778 . 72 HIS H H 9.39 0.01 1 779 . 72 HIS CA C 55.2 0.2 1 780 . 72 HIS HA H 5.95 0.01 1 781 . 72 HIS CB C 34.0 0.2 1 782 . 72 HIS HB2 H 3.37 0.01 2 783 . 72 HIS HB3 H 3.14 0.01 2 784 . 72 HIS HD1 H 10.57 0.01 1 785 . 72 HIS HD2 H 7.00 0.01 1 786 . 72 HIS HE1 H 8.17 0.01 1 787 . 72 HIS C C 174.7 0.2 1 788 . 73 TYR N N 126.0 0.2 1 789 . 73 TYR H H 8.18 0.01 1 790 . 73 TYR CA C 57.7 0.2 1 791 . 73 TYR HA H 4.25 0.01 1 792 . 73 TYR CB C 35.8 0.2 1 793 . 73 TYR HB2 H 2.15 0.01 2 794 . 73 TYR HB3 H 0.42 0.01 2 795 . 73 TYR HD1 H 6.42 0.01 1 796 . 73 TYR HD2 H 6.42 0.01 1 797 . 73 TYR HE1 H 6.72 0.01 1 798 . 73 TYR HE2 H 6.72 0.01 1 799 . 73 TYR C C 174.5 0.2 1 800 . 74 LYS N N 130.1 0.2 1 801 . 74 LYS H H 8.15 0.01 1 802 . 74 LYS CA C 57.7 0.2 1 803 . 74 LYS HA H 4.24 0.01 1 804 . 74 LYS CB C 34.2 0.2 1 805 . 74 LYS HB2 H 1.86 0.01 2 806 . 74 LYS HB3 H 1.32 0.01 2 807 . 74 LYS CG C 24.8 0.2 1 808 . 74 LYS HG2 H 1.41 0.01 1 809 . 74 LYS HG3 H 1.41 0.01 1 810 . 74 LYS CD C 29.1 0.2 1 811 . 74 LYS HD2 H 1.80 0.01 1 812 . 74 LYS HD3 H 1.80 0.01 1 813 . 74 LYS CE C 42.0 0.2 1 814 . 74 LYS HE2 H 3.08 0.01 1 815 . 74 LYS HE3 H 3.08 0.01 1 816 . 74 LYS C C 171.2 0.2 1 817 . 75 PRO CD C 49.6 0.2 1 818 . 75 PRO CA C 63.9 0.2 1 819 . 75 PRO HA H 4.53 0.01 1 820 . 75 PRO CB C 32.9 0.2 1 821 . 75 PRO HB2 H 2.15 0.01 2 822 . 75 PRO HB3 H 1.85 0.01 2 823 . 75 PRO CG C 27.5 0.2 1 824 . 75 PRO HG2 H 1.81 0.01 2 825 . 75 PRO HG3 H 1.55 0.01 2 826 . 75 PRO HD2 H 3.11 0.01 2 827 . 75 PRO HD3 H 1.92 0.01 2 828 . 75 PRO C C 177.1 0.2 1 829 . 76 THR N N 111.6 0.2 1 830 . 76 THR H H 8.17 0.01 1 831 . 76 THR CA C 59.3 0.2 1 832 . 76 THR HA H 4.74 0.01 1 833 . 76 THR CB C 72.6 0.2 1 834 . 76 THR HB H 4.67 0.01 1 835 . 76 THR HG2 H 1.34 0.01 1 836 . 76 THR CG2 C 22.1 0.2 1 837 . 76 THR C C 174.6 0.2 1 838 . 77 ARG N N 119.1 0.2 1 839 . 77 ARG H H 8.46 0.01 1 840 . 77 ARG CA C 58.5 0.2 1 841 . 77 ARG HA H 4.11 0.01 1 842 . 77 ARG CB C 29.9 0.2 1 843 . 77 ARG HB2 H 1.88 0.01 1 844 . 77 ARG HB3 H 1.88 0.01 1 845 . 77 ARG CG C 26.9 0.2 1 846 . 77 ARG HG2 H 1.73 0.01 1 847 . 77 ARG HG3 H 1.73 0.01 1 848 . 77 ARG CD C 43.2 0.2 1 849 . 77 ARG HD2 H 3.31 0.01 1 850 . 77 ARG HD3 H 3.31 0.01 1 851 . 77 ARG C C 177.5 0.2 1 852 . 78 GLU N N 115.7 0.2 1 853 . 78 GLU H H 7.88 0.01 1 854 . 78 GLU CA C 58.2 0.2 1 855 . 78 GLU HA H 4.01 0.01 1 856 . 78 GLU CB C 30.5 0.2 1 857 . 78 GLU HB2 H 1.75 0.01 2 858 . 78 GLU HB3 H 1.56 0.01 2 859 . 78 GLU CG C 36.9 0.2 1 860 . 78 GLU HG2 H 2.02 0.01 1 861 . 78 GLU HG3 H 2.02 0.01 1 862 . 78 GLU C C 175.7 0.2 1 863 . 79 TYR N N 118.4 0.2 1 864 . 79 TYR H H 7.46 0.01 1 865 . 79 TYR CA C 56.0 0.2 1 866 . 79 TYR HA H 4.92 0.01 1 867 . 79 TYR CB C 39.9 0.2 1 868 . 79 TYR HB2 H 3.02 0.01 2 869 . 79 TYR HB3 H 2.96 0.01 2 870 . 79 TYR HD1 H 7.16 0.01 1 871 . 79 TYR HD2 H 7.16 0.01 1 872 . 79 TYR HE1 H 6.88 0.01 1 873 . 79 TYR HE2 H 6.88 0.01 1 874 . 79 TYR C C 176.0 0.2 1 875 . 80 GLU N N 124.5 0.2 1 876 . 80 GLU H H 9.08 0.01 1 877 . 80 GLU CA C 58.5 0.2 1 878 . 80 GLU HA H 4.40 0.01 1 879 . 80 GLU CB C 29.6 0.2 1 880 . 80 GLU HB2 H 2.25 0.01 2 881 . 80 GLU HB3 H 2.13 0.01 2 882 . 80 GLU CG C 36.0 0.2 1 883 . 80 GLU HG2 H 2.41 0.01 1 884 . 80 GLU HG3 H 2.41 0.01 1 885 . 80 GLU C C 175.3 0.2 1 886 . 81 ASP N N 117.9 0.2 1 887 . 81 ASP H H 8.70 0.01 1 888 . 81 ASP CA C 52.3 0.2 1 889 . 81 ASP HA H 4.85 0.01 1 890 . 81 ASP CB C 40.7 0.2 1 891 . 81 ASP HB2 H 3.12 0.01 2 892 . 81 ASP HB3 H 2.78 0.01 2 893 . 81 ASP C C 175.1 0.2 1 894 . 82 ARG N N 119.7 0.2 1 895 . 82 ARG H H 6.78 0.01 1 896 . 82 ARG CA C 57.4 0.2 1 897 . 82 ARG HA H 4.57 0.01 1 898 . 82 ARG CB C 31.0 0.2 1 899 . 82 ARG HB2 H 2.15 0.01 2 900 . 82 ARG HB3 H 1.89 0.01 2 901 . 82 ARG CG C 28.0 0.2 1 902 . 82 ARG HG2 H 1.76 0.01 2 903 . 82 ARG HG3 H 1.49 0.01 2 904 . 82 ARG CD C 43.7 0.2 1 905 . 82 ARG HD2 H 3.19 0.01 1 906 . 82 ARG HD3 H 3.19 0.01 1 907 . 82 ARG C C 174.1 0.2 1 908 . 83 VAL N N 117.2 0.2 1 909 . 83 VAL H H 8.51 0.01 1 910 . 83 VAL CA C 57.9 0.2 1 911 . 83 VAL HA H 5.25 0.01 1 912 . 83 VAL CB C 35.8 0.2 1 913 . 83 VAL HB H 2.14 0.01 1 914 . 83 VAL HG1 H 0.88 0.01 1 915 . 83 VAL HG2 H 1.13 0.01 1 916 . 83 VAL CG1 C 19.6 0.2 1 917 . 83 VAL CG2 C 23.7 0.2 1 918 . 83 VAL C C 174.0 0.2 1 919 . 84 ILE N N 120.5 0.2 1 920 . 84 ILE H H 8.87 0.01 1 921 . 84 ILE CA C 59.6 0.2 1 922 . 84 ILE HA H 4.80 0.01 1 923 . 84 ILE CB C 40.2 0.2 1 924 . 84 ILE HB H 1.71 0.01 1 925 . 84 ILE HG2 H 0.46 0.01 1 926 . 84 ILE CG2 C 17.2 0.2 1 927 . 84 ILE CG1 C 27.5 0.2 1 928 . 84 ILE HG12 H 1.45 0.01 2 929 . 84 ILE HG13 H 1.34 0.01 2 930 . 84 ILE HD1 H 0.85 0.01 1 931 . 84 ILE CD1 C 11.9 0.2 1 932 . 84 ILE C C 174.8 0.2 1 933 . 85 VAL N N 127.7 0.2 1 934 . 85 VAL H H 9.42 0.01 1 935 . 85 VAL CA C 60.7 0.2 1 936 . 85 VAL HA H 4.85 0.01 1 937 . 85 VAL CB C 33.8 0.2 1 938 . 85 VAL HB H 2.23 0.01 1 939 . 85 VAL HG1 H 1.22 0.01 1 940 . 85 VAL HG2 H 1.11 0.01 1 941 . 85 VAL CG1 C 22.9 0.2 1 942 . 85 VAL CG2 C 22.4 0.2 1 943 . 85 VAL C C 174.3 0.2 1 944 . 86 TYR N N 125.4 0.2 1 945 . 86 TYR H H 9.26 0.01 1 946 . 86 TYR CA C 56.9 0.2 1 947 . 86 TYR HA H 4.96 0.01 1 948 . 86 TYR CB C 38.4 0.2 1 949 . 86 TYR HB2 H 2.94 0.01 1 950 . 86 TYR HB3 H 3.17 0.01 1 951 . 86 TYR HD1 H 7.00 0.01 1 952 . 86 TYR HD2 H 7.00 0.01 1 953 . 86 TYR HE1 H 6.24 0.01 1 954 . 86 TYR HE2 H 6.24 0.01 1 955 . 86 TYR C C 176.2 0.2 1 956 . 87 MET N N 121.8 0.2 1 957 . 87 MET H H 9.03 0.01 1 958 . 87 MET CA C 53.6 0.2 1 959 . 87 MET HA H 5.16 0.01 1 960 . 87 MET CB C 32.6 0.2 1 961 . 87 MET HB2 H 2.65 0.01 1 962 . 87 MET HB3 H 2.65 0.01 1 963 . 87 MET CG C 32.1 0.2 1 964 . 87 MET HG2 H 3.01 0.01 2 965 . 87 MET HG3 H 2.34 0.01 2 966 . 87 MET HE H 1.30 0.01 1 967 . 87 MET CE C 15.6 0.2 1 968 . 87 MET C C 179.0 0.2 1 969 . 88 ASN N N 121.2 0.2 1 970 . 88 ASN H H 9.20 0.01 1 971 . 88 ASN CA C 56.0 0.2 1 972 . 88 ASN HA H 4.54 0.01 1 973 . 88 ASN CB C 37.7 0.2 1 974 . 88 ASN HB2 H 2.99 0.01 2 975 . 88 ASN HB3 H 2.89 0.01 2 976 . 88 ASN CG C 175.4 0.2 1 977 . 88 ASN ND2 N 111.1 0.2 1 978 . 88 ASN HD21 H 7.45 0.01 2 979 . 88 ASN HD22 H 6.90 0.01 2 980 . 88 ASN C C 175.9 0.2 1 981 . 89 ASP N N 117.2 0.2 1 982 . 89 ASP H H 8.13 0.01 1 983 . 89 ASP CA C 53.5 0.2 1 984 . 89 ASP HA H 4.67 0.01 1 985 . 89 ASP CB C 40.4 0.2 1 986 . 89 ASP HB2 H 2.77 0.01 1 987 . 89 ASP HB3 H 3.16 0.01 1 988 . 89 ASP C C 177.1 0.2 1 989 . 90 GLY N N 107.6 0.2 1 990 . 90 GLY H H 8.11 0.01 1 991 . 90 GLY CA C 45.3 0.2 1 992 . 90 GLY HA2 H 4.43 0.01 2 993 . 90 GLY HA3 H 3.82 0.01 2 994 . 90 GLY C C 174.3 0.2 1 995 . 91 TYR N N 121.8 0.2 1 996 . 91 TYR H H 8.01 0.01 1 997 . 91 TYR CA C 59.0 0.2 1 998 . 91 TYR HA H 4.60 0.01 1 999 . 91 TYR CB C 39.3 0.2 1 1000 . 91 TYR HB2 H 3.33 0.01 2 1001 . 91 TYR HB3 H 2.98 0.01 2 1002 . 91 TYR HD1 H 7.22 0.01 1 1003 . 91 TYR HD2 H 7.22 0.01 1 1004 . 91 TYR HE1 H 6.91 0.01 1 1005 . 91 TYR HE2 H 6.91 0.01 1 1006 . 91 TYR C C 173.9 0.2 1 1007 . 92 GLU N N 123.6 0.2 1 1008 . 92 GLU H H 7.85 0.01 1 1009 . 92 GLU CA C 54.2 0.2 1 1010 . 92 GLU HA H 5.29 0.01 1 1011 . 92 GLU CB C 32.6 0.2 1 1012 . 92 GLU HB2 H 1.76 0.01 1 1013 . 92 GLU HB3 H 1.76 0.01 1 1014 . 92 GLU CG C 35.8 0.2 1 1015 . 92 GLU HG2 H 1.93 0.01 2 1016 . 92 GLU HG3 H 1.86 0.01 2 1017 . 92 GLU C C 175.2 0.2 1 1018 . 93 VAL N N 123.0 0.2 1 1019 . 93 VAL H H 9.05 0.01 1 1020 . 93 VAL CA C 60.9 0.2 1 1021 . 93 VAL HA H 4.41 0.01 1 1022 . 93 VAL CB C 35.6 0.2 1 1023 . 93 VAL HB H 1.94 0.01 1 1024 . 93 VAL HG1 H 1.00 0.01 2 1025 . 93 VAL HG2 H 0.91 0.01 2 1026 . 93 VAL CG1 C 21.3 0.2 2 1027 . 93 VAL CG2 C 21.0 0.2 2 1028 . 93 VAL C C 174.2 0.2 1 1029 . 94 SER N N 121.8 0.2 1 1030 . 94 SER H H 8.56 0.01 1 1031 . 94 SER CA C 57.2 0.2 1 1032 . 94 SER HA H 5.26 0.01 1 1033 . 94 SER CB C 64.3 0.2 1 1034 . 94 SER HB2 H 3.83 0.01 1 1035 . 94 SER HB3 H 3.83 0.01 1 1036 . 94 SER C C 173.5 0.2 1 1037 . 95 ALA N N 127.1 0.2 1 1038 . 95 ALA H H 9.19 0.01 1 1039 . 95 ALA CA C 50.9 0.2 1 1040 . 95 ALA HA H 4.82 0.01 1 1041 . 95 ALA HB H 1.41 0.01 1 1042 . 95 ALA CB C 22.4 0.2 1 1043 . 95 ALA C C 175.5 0.2 1 1044 . 96 THR N N 110.0 0.2 1 1045 . 96 THR H H 8.00 0.01 1 1046 . 96 THR CA C 59.4 0.2 1 1047 . 96 THR HA H 5.23 0.01 1 1048 . 96 THR CB C 71.4 0.2 1 1049 . 96 THR HB H 4.70 0.01 1 1050 . 96 THR HG2 H 1.13 0.01 1 1051 . 96 THR CG2 C 22.4 0.2 1 1052 . 96 THR C C 175.2 0.2 1 1053 . 97 ILE N N 120.1 0.2 1 1054 . 97 ILE H H 8.50 0.01 1 1055 . 97 ILE CA C 67.4 0.2 1 1056 . 97 ILE HA H 3.72 0.01 1 1057 . 97 ILE CB C 38.3 0.2 1 1058 . 97 ILE HB H 2.18 0.01 1 1059 . 97 ILE HG2 H 1.00 0.01 1 1060 . 97 ILE CG2 C 17.2 0.2 1 1061 . 97 ILE CG1 C 29.7 0.2 1 1062 . 97 ILE HG12 H 1.40 0.01 1 1063 . 97 ILE HG13 H 1.40 0.01 1 1064 . 97 ILE HD1 H 1.13 0.01 1 1065 . 97 ILE CD1 C 14.3 0.2 1 1066 . 97 ILE C C 178.1 0.2 1 1067 . 98 ARG N N 114.1 0.2 1 1068 . 98 ARG H H 8.06 0.01 1 1069 . 98 ARG CA C 58.6 0.2 1 1070 . 98 ARG HA H 4.18 0.01 1 1071 . 98 ARG CB C 30.2 0.2 1 1072 . 98 ARG HB2 H 1.98 0.01 1 1073 . 98 ARG HB3 H 1.98 0.01 1 1074 . 98 ARG CG C 27.5 0.2 1 1075 . 98 ARG HG2 H 1.86 0.01 1 1076 . 98 ARG HG3 H 1.86 0.01 1 1077 . 98 ARG CD C 43.4 0.2 1 1078 . 98 ARG HD2 H 3.35 0.01 1 1079 . 98 ARG HD3 H 3.35 0.01 1 1080 . 98 ARG C C 177.2 0.2 1 1081 . 99 GLN CA C 55.2 0.2 1 1082 . 99 GLN HA H 4.80 0.01 1 1083 . 99 GLN CB C 28.8 0.2 1 1084 . 99 GLN HB2 H 2.51 0.01 2 1085 . 99 GLN HB3 H 2.00 0.01 2 1086 . 99 GLN CG C 35.0 0.2 1 1087 . 99 GLN HG2 H 2.57 0.01 2 1088 . 99 GLN HG3 H 2.32 0.01 2 1089 . 99 GLN CD C 180.7 0.2 1 1090 . 99 GLN NE2 N 112.4 0.2 1 1091 . 99 GLN HE21 H 7.71 0.01 2 1092 . 99 GLN HE22 H 6.92 0.01 2 1093 . 99 GLN C C 176.1 0.2 1 1094 . 100 PHE N N 124.2 0.2 1 1095 . 100 PHE H H 7.76 0.01 1 1096 . 100 PHE CA C 64.1 0.2 1 1097 . 100 PHE HA H 3.96 0.01 1 1098 . 100 PHE CB C 39.7 0.2 1 1099 . 100 PHE HB2 H 3.06 0.01 1 1100 . 100 PHE HB3 H 3.06 0.01 1 1101 . 100 PHE HD1 H 7.01 0.01 1 1102 . 100 PHE HD2 H 7.01 0.01 1 1103 . 100 PHE HE1 H 7.02 0.01 1 1104 . 100 PHE HE2 H 7.02 0.01 1 1105 . 100 PHE HZ H 7.20 0.01 1 1106 . 100 PHE C C 176.9 0.2 1 1107 . 101 ALA N N 120.1 0.2 1 1108 . 101 ALA H H 9.35 0.01 1 1109 . 101 ALA CA C 55.3 0.2 1 1110 . 101 ALA HA H 4.04 0.01 1 1111 . 101 ALA HB H 1.64 0.01 1 1112 . 101 ALA CB C 17.6 0.2 1 1113 . 101 ALA C C 180.3 0.2 1 1114 . 102 ASP N N 119.5 0.2 1 1115 . 102 ASP H H 8.59 0.01 1 1116 . 102 ASP CA C 57.5 0.2 1 1117 . 102 ASP HA H 4.36 0.01 1 1118 . 102 ASP CB C 41.4 0.2 1 1119 . 102 ASP HB2 H 2.77 0.01 2 1120 . 102 ASP HB3 H 2.74 0.01 2 1121 . 102 ASP C C 178.3 0.2 1 1122 . 103 LYS N N 117.1 0.2 1 1123 . 103 LYS H H 7.97 0.01 1 1124 . 103 LYS CA C 58.7 0.2 1 1125 . 103 LYS HA H 4.28 0.01 1 1126 . 103 LYS CB C 32.6 0.2 1 1127 . 103 LYS HB2 H 2.01 0.01 1 1128 . 103 LYS HB3 H 1.82 0.01 1 1129 . 103 LYS CG C 26.1 0.2 1 1130 . 103 LYS HG2 H 1.62 0.01 2 1131 . 103 LYS HG3 H 1.42 0.01 2 1132 . 103 LYS CD C 29.1 0.2 1 1133 . 103 LYS HD2 H 1.79 0.01 1 1134 . 103 LYS HD3 H 1.79 0.01 1 1135 . 103 LYS CE C 42.6 0.2 1 1136 . 103 LYS HE2 H 3.08 0.01 1 1137 . 103 LYS HE3 H 3.08 0.01 1 1138 . 103 LYS C C 178.9 0.2 1 1139 . 104 LEU N N 120.1 0.2 1 1140 . 104 LEU H H 8.32 0.01 1 1141 . 104 LEU CA C 54.5 0.2 1 1142 . 104 LEU HA H 4.21 0.01 1 1143 . 104 LEU CB C 39.7 0.2 1 1144 . 104 LEU HB2 H 1.47 0.01 2 1145 . 104 LEU HB3 H 1.42 0.01 2 1146 . 104 LEU CG C 28.6 0.2 1 1147 . 104 LEU HG H 1.38 0.01 1 1148 . 104 LEU HD1 H 0.56 0.01 1 1149 . 104 LEU HD2 H 0.30 0.01 1 1150 . 104 LEU CD1 C 24.0 0.2 1 1151 . 104 LEU CD2 C 22.4 0.2 1 1152 . 104 LEU C C 178.5 0.2 1 1153 . 105 SER N N 113.5 0.2 1 1154 . 105 SER H H 8.16 0.01 1 1155 . 105 SER CA C 62.2 0.2 1 1156 . 105 SER HA H 4.11 0.01 1 1157 . 105 SER CB C 63.1 0.2 1 1158 . 105 SER HB2 H 3.99 0.01 2 1159 . 105 SER HB3 H 3.89 0.01 2 1160 . 105 SER C C 174.6 0.2 1 1161 . 106 HIS N N 116.5 0.2 1 1162 . 106 HIS H H 7.75 0.01 1 1163 . 106 HIS CA C 55.3 0.2 1 1164 . 106 HIS HA H 4.77 0.01 1 1165 . 106 HIS CB C 28.7 0.2 1 1166 . 106 HIS HB2 H 3.60 0.01 2 1167 . 106 HIS HB3 H 3.06 0.01 2 1168 . 106 HIS HD2 H 7.52 0.01 1 1169 . 106 HIS C C 173.8 0.2 1 1170 . 107 TYR N N 123.6 0.2 1 1171 . 107 TYR H H 7.87 0.01 1 1172 . 107 TYR CA C 58.5 0.2 1 1173 . 107 TYR HA H 4.12 0.01 1 1174 . 107 TYR CB C 39.9 0.2 1 1175 . 107 TYR HB2 H 3.18 0.01 2 1176 . 107 TYR HB3 H 3.03 0.01 2 1177 . 107 TYR HD1 H 7.02 0.01 1 1178 . 107 TYR HD2 H 7.02 0.01 1 1179 . 107 TYR HE1 H 6.83 0.01 1 1180 . 107 TYR HE2 H 6.83 0.01 1 1181 . 107 TYR C C 174.3 0.2 1 1182 . 108 PRO CD C 50.1 0.2 1 1183 . 108 PRO CA C 63.3 0.2 1 1184 . 108 PRO HA H 3.13 0.01 1 1185 . 108 PRO CB C 34.0 0.2 1 1186 . 108 PRO HB2 H 1.93 0.01 1 1187 . 108 PRO HB3 H 1.93 0.01 1 1188 . 108 PRO CG C 24.3 0.2 1 1189 . 108 PRO HG2 H 1.78 0.01 1 1190 . 108 PRO HG3 H 1.61 0.01 1 1191 . 108 PRO HD2 H 3.50 0.01 2 1192 . 108 PRO HD3 H 3.38 0.01 2 1193 . 108 PRO C C 175.6 0.2 1 1194 . 109 ALA N N 131.9 0.2 1 1195 . 109 ALA H H 8.52 0.01 1 1196 . 109 ALA CA C 52.6 0.2 1 1197 . 109 ALA HA H 4.46 0.01 1 1198 . 109 ALA HB H 1.42 0.01 1 1199 . 109 ALA CB C 17.8 0.2 1 1200 . 109 ALA C C 177.0 0.2 1 1201 . 110 ILE N N 117.7 0.2 1 1202 . 110 ILE H H 7.87 0.01 1 1203 . 110 ILE CA C 60.6 0.2 1 1204 . 110 ILE HA H 4.31 0.01 1 1205 . 110 ILE CB C 39.6 0.2 1 1206 . 110 ILE HB H 1.97 0.01 1 1207 . 110 ILE HG2 H 1.01 0.01 1 1208 . 110 ILE CG2 C 18.3 0.2 1 1209 . 110 ILE CG1 C 27.2 0.2 1 1210 . 110 ILE HG12 H 1.52 0.01 2 1211 . 110 ILE HG13 H 1.18 0.01 2 1212 . 110 ILE HD1 H 1.04 0.01 1 1213 . 110 ILE CD1 C 14.3 0.2 1 1214 . 110 ILE C C 175.6 0.2 1 1215 . 111 ALA N N 127.7 0.2 1 1216 . 111 ALA H H 8.32 0.01 1 1217 . 111 ALA CA C 52.5 0.2 1 1218 . 111 ALA HA H 4.36 0.01 1 1219 . 111 ALA HB H 1.42 0.01 1 1220 . 111 ALA CB C 19.1 0.2 1 1221 . 111 ALA C C 177.2 0.2 1 1222 . 112 ALA N N 123.0 0.2 1 1223 . 112 ALA H H 8.20 0.01 1 1224 . 112 ALA CA C 52.9 0.2 1 1225 . 112 ALA HA H 4.38 0.01 1 1226 . 112 ALA HB H 1.47 0.01 1 1227 . 112 ALA CB C 19.2 0.2 1 1228 . 112 ALA C C 177.4 0.2 1 1229 . 113 ALA N N 121.8 0.2 1 1230 . 113 ALA H H 8.14 0.01 1 1231 . 113 ALA CA C 53.1 0.2 1 1232 . 113 ALA HA H 4.40 0.01 1 1233 . 113 ALA HB H 1.47 0.01 1 1234 . 113 ALA CB C 18.7 0.2 1 1235 . 113 ALA C C 177.6 0.2 1 1236 . 114 LEU N N 120.7 0.2 1 1237 . 114 LEU H H 8.15 0.01 1 1238 . 114 LEU CA C 55.2 0.2 1 1239 . 114 LEU HA H 4.38 0.01 1 1240 . 114 LEU CB C 42.6 0.2 1 1241 . 114 LEU HB2 H 1.66 0.01 2 1242 . 114 LEU HB3 H 1.62 0.01 2 1243 . 114 LEU CG C 27.2 0.2 1 1244 . 114 LEU HG H 1.65 0.01 1 1245 . 114 LEU HD1 H 0.88 0.01 2 1246 . 114 LEU HD2 H 0.87 0.01 2 1247 . 114 LEU CD1 C 25.1 0.2 2 1248 . 114 LEU CD2 C 23.7 0.2 2 1249 . 114 LEU C C 177.0 0.2 1 1250 . 115 ASP N N 121.2 0.2 1 1251 . 115 ASP H H 8.28 0.01 1 1252 . 115 ASP CA C 54.4 0.2 1 1253 . 115 ASP HA H 4.65 0.01 1 1254 . 115 ASP CB C 41.2 0.2 1 1255 . 115 ASP HB2 H 2.80 0.01 2 1256 . 115 ASP HB3 H 2.71 0.01 2 1257 . 115 ASP C C 176.1 0.2 1 1258 . 116 ARG N N 121.2 0.2 1 1259 . 116 ARG H H 8.27 0.01 1 1260 . 116 ARG CA C 56.2 0.2 1 1261 . 116 ARG HA H 4.42 0.01 1 1262 . 116 ARG CB C 31.0 0.2 1 1263 . 116 ARG HB2 H 1.96 0.01 2 1264 . 116 ARG HB3 H 1.83 0.01 2 1265 . 116 ARG CG C 27.2 0.2 1 1266 . 116 ARG HG2 H 1.70 0.01 1 1267 . 116 ARG HG3 H 1.70 0.01 1 1268 . 116 ARG CD C 43.4 0.2 1 1269 . 116 ARG HD2 H 3.26 0.01 1 1270 . 116 ARG HD3 H 3.26 0.01 1 1271 . 116 ARG C C 176.0 0.2 1 1272 . 117 ASN N N 119.6 0.2 1 1273 . 117 ASN H H 8.49 0.01 1 1274 . 117 ASN CA C 53.6 0.2 1 1275 . 117 ASN HA H 4.39 0.01 1 1276 . 117 ASN CB C 39.1 0.2 1 1277 . 117 ASN HB2 H 2.94 0.01 2 1278 . 117 ASN HB3 H 2.84 0.01 2 1279 . 117 ASN CG C 175.5 0.2 1 1280 . 117 ASN ND2 N 111.2 0.2 1 1281 . 117 ASN HD21 H 7.34 0.01 1 1282 . 117 ASN HD22 H 7.34 0.01 1 1283 . 117 ASN C C 174.9 0.2 1 1284 . 118 VAL N N 120.1 0.2 1 1285 . 118 VAL H H 8.00 0.01 1 1286 . 118 VAL CA C 62.6 0.2 1 1287 . 118 VAL HA H 4.18 0.01 1 1288 . 118 VAL CB C 32.8 0.2 1 1289 . 118 VAL HB H 2.15 0.01 1 1290 . 118 VAL HG1 H 0.98 0.01 1 1291 . 118 VAL HG2 H 0.98 0.01 1 1292 . 118 VAL CG1 C 21.2 0.2 1 1293 . 118 VAL CG2 C 21.2 0.2 1 1294 . 118 VAL C C 175.1 0.2 1 1295 . 119 LYS N N 129.9 0.2 1 1296 . 119 LYS H H 7.97 0.01 1 1297 . 119 LYS CA C 57.7 0.2 1 1298 . 119 LYS HA H 4.18 0.01 1 1299 . 119 LYS CB C 34.0 0.2 1 1300 . 119 LYS HB2 H 1.88 0.01 2 1301 . 119 LYS HB3 H 1.77 0.01 2 1302 . 119 LYS HG2 H 1.46 0.01 1 1303 . 119 LYS HG3 H 1.46 0.01 1 1304 . 119 LYS CD C 29.1 0.2 1 1305 . 119 LYS HD2 H 1.83 0.01 1 1306 . 119 LYS HD3 H 1.83 0.01 1 1307 . 119 LYS HE2 H 2.91 0.01 1 1308 . 119 LYS HE3 H 2.91 0.01 1 1309 . 119 LYS C C 181.1 0.2 1 stop_ save_