data_6134 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; THE NMR STRUCTURE OF A STABLE AND COMPACT ALL-beta-SHEET VARIANT OF INTESTINAL FATTY ACID-BINDING PROTEIN ; _BMRB_accession_number 6134 _BMRB_flat_file_name bmr6134.str _Entry_type original _Submission_date 2004-03-04 _Accession_date 2004-03-05 _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 Ogbay B. . . 2 DeKoster G. T. . 3 Cistola D. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 459 "13C chemical shifts" 427 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-05-15 original author . stop_ _Original_release_date 2004-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'THE NMR STRUCTURE OF A STABLE AND COMPACT ALL-beta-SHEET VARIANT OF INTESTINAL FATTY ACID-BINDING PROTEIN' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15096629 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogbay B. . . 2 DeKoster G. T. . 3 Cistola D. P. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 13 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1227 _Page_last 1237 _Year 2004 _Details . loop_ _Keyword 'Intestinal fatty acid-binding protein' NMR 'Protein stability' 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_I-FABP _Saveframe_category molecular_system _Mol_system_name d27gg _Abbreviation_common I-FABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label D27-GG $D27-GG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Lipid binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_D27-GG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Second generation helix-less intestinal fatty acid binding protein' _Name_variant D27-GG _Abbreviation_common I-FABP _Molecular_mass . _Mol_thiol_state 'not present' _Details ; 27 contiguous residues (D9-N35, inclusive) of the wild-type I-FABP were deleted and replaced by a G-G linker. ; ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; AFDGTWKVGGLKLTITQEGN KFTVKESSNFRNIDVVFELG VDFAYSLADGTELTGTWTME GNKLVGKFKRVDNGKELIAV REISGNELIQTYTYEGVEAK RIFKKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 PHE 3 3 ASP 4 4 GLY 5 5 THR 6 6 TRP 7 7 LYS 8 8 VAL 9 9 GLY 10 10 GLY 11 11 LEU 12 12 LYS 13 13 LEU 14 14 THR 15 15 ILE 16 16 THR 17 17 GLN 18 18 GLU 19 19 GLY 20 20 ASN 21 21 LYS 22 22 PHE 23 23 THR 24 24 VAL 25 25 LYS 26 26 GLU 27 27 SER 28 28 SER 29 29 ASN 30 30 PHE 31 31 ARG 32 32 ASN 33 33 ILE 34 34 ASP 35 35 VAL 36 36 VAL 37 37 PHE 38 38 GLU 39 39 LEU 40 40 GLY 41 41 VAL 42 42 ASP 43 43 PHE 44 44 ALA 45 45 TYR 46 46 SER 47 47 LEU 48 48 ALA 49 49 ASP 50 50 GLY 51 51 THR 52 52 GLU 53 53 LEU 54 54 THR 55 55 GLY 56 56 THR 57 57 TRP 58 58 THR 59 59 MET 60 60 GLU 61 61 GLY 62 62 ASN 63 63 LYS 64 64 LEU 65 65 VAL 66 66 GLY 67 67 LYS 68 68 PHE 69 69 LYS 70 70 ARG 71 71 VAL 72 72 ASP 73 73 ASN 74 74 GLY 75 75 LYS 76 76 GLU 77 77 LEU 78 78 ILE 79 79 ALA 80 80 VAL 81 81 ARG 82 82 GLU 83 83 ILE 84 84 SER 85 85 GLY 86 86 ASN 87 87 GLU 88 88 LEU 89 89 ILE 90 90 GLN 91 91 THR 92 92 TYR 93 93 THR 94 94 TYR 95 95 GLU 96 96 GLY 97 97 VAL 98 98 GLU 99 99 ALA 100 100 LYS 101 101 ARG 102 102 ILE 103 103 PHE 104 104 LYS 105 105 LYS 106 106 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1SA8 "The Nmr Structure Of A Stable And Compact All-Beta-Sheet Variant Of Intestinal Fatty Acid-Binding Protein" 100.00 106 100.00 100.00 1.43e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $D27-GG Rat 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $D27-GG 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $D27-GG 1.8 mM . 'potassium phosphate' 20 mM . KCl 135 mM . NaCl 10 mM . NaN3 0.5 % . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement 'structure solution' stop_ _Details ; NILGES, M. AND O'DONOGHUE, S. (1998) PROG. NMR SPECTROSCOPY 32, 107-139.2. LINGE, J. AND NILGES, M. (1999) JOURNAL OF BIOMOLECULAR NMR 13, 51-59. ; save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2001 loop_ _Task 'data analysis' stop_ _Details 'Accelrys Inc.' save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task collection stop_ _Details 'Varian Associates' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_13C-edited_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HSQC' _Sample_label . save_ save_15N-edited_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _Sample_label . save_ save_3D_15N-15N_edited_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-15N edited NOESY' _Sample_label . save_ save_Aromatic_13C-NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Aromatic 13C-NOESY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 165 . mM pH 7.2 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name D27-GG _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 2 2 PHE H H 7.87 0.01 1 2 2 2 PHE N N 116.7 0.1 1 3 2 2 PHE CB C 40.3 0.1 1 4 2 2 PHE CA C 59.4 0.1 1 5 2 2 PHE C C 173.2 0.1 1 6 2 2 PHE HA H 4.34 0.01 1 7 2 2 PHE HB3 H 3.05 0.01 1 8 2 2 PHE HB2 H 3.17 0.01 1 9 3 3 ASP H H 7.87 0.01 1 10 3 3 ASP N N 116.7 0.1 1 11 3 3 ASP CA C 54.7 0.1 1 12 3 3 ASP CB C 41.5 0.1 1 13 3 3 ASP C C 171.6 0.1 1 14 3 3 ASP HA H 4.54 0.01 1 15 3 3 ASP HB3 H 2.66 0.01 1 16 4 4 GLY H H 8.65 0.01 1 17 4 4 GLY N N 109.2 0.1 1 18 4 4 GLY CA C 43.5 0.1 1 19 4 4 GLY C C 176.0 0.1 1 20 4 4 GLY HA3 H 4.27 0.01 1 21 4 4 GLY HA2 H 3.79 0.01 1 22 5 5 THR H H 8.31 0.01 1 23 5 5 THR N N 117.3 0.1 1 24 5 5 THR CA C 61.8 0.1 1 25 5 5 THR CB C 69.5 0.1 1 26 5 5 THR C C 175.8 0.1 1 27 5 5 THR HA H 5.26 0.01 1 28 5 5 THR HB H 3.93 0.01 1 29 5 5 THR HG2 H 1.19 0.01 1 30 5 5 THR CG2 C 21.5 0.1 1 31 6 6 TRP H H 9.38 0.01 1 32 6 6 TRP N N 129.0 0.1 1 33 6 6 TRP CA C 54.3 0.1 1 34 6 6 TRP CB C 30.6 0.1 1 35 6 6 TRP C C 171.7 0.1 1 36 6 6 TRP HA H 5.26 0.01 1 37 6 6 TRP HB3 H 2.90 0.01 1 38 6 6 TRP HB2 H 3.21 0.01 1 39 7 7 LYS H H 9.77 0.01 1 40 7 7 LYS N N 123.4 0.1 1 41 7 7 LYS CB C 37.8 0.1 1 42 7 7 LYS CA C 55.7 0.1 1 43 7 7 LYS C C 171.0 0.1 1 44 7 7 LYS HA H 5.93 0.01 1 45 7 7 LYS CE C 41.7 0.1 1 46 7 7 LYS CD C 29.4 0.1 1 47 7 7 LYS CG C 24.3 0.1 1 48 7 7 LYS HE3 H 3.03 0.01 1 49 7 7 LYS HB3 H 2.02 0.01 1 50 7 7 LYS HB2 H 1.96 0.01 1 51 7 7 LYS HD3 H 1.76 0.01 1 52 7 7 LYS HG3 H 1.51 0.01 1 53 8 8 VAL H H 8.68 0.01 1 54 8 8 VAL N N 123.8 0.1 1 55 8 8 VAL CB C 32.7 0.1 1 56 8 8 VAL CA C 61.7 0.1 1 57 8 8 VAL HA H 4.41 0.01 1 58 8 8 VAL C C 173.1 0.1 1 59 8 8 VAL HB H 2.47 0.01 1 60 8 8 VAL HG2 H 0.96 0.01 1 61 11 11 LEU H H 8.47 0.01 1 62 11 11 LEU N N 123.7 0.1 1 63 11 11 LEU CA C 54.2 0.1 1 64 11 11 LEU CB C 43.5 0.1 1 65 11 11 LEU C C 172.2 0.1 1 66 11 11 LEU HA H 5.14 0.01 1 67 11 11 LEU CD1 C 24.3 0.1 1 68 11 11 LEU CG C 27.4 0.1 1 69 11 11 LEU HB3 H 1.96 0.01 1 70 11 11 LEU HD1 H 1.02 0.01 1 71 12 12 LYS H H 8.70 0.01 1 72 12 12 LYS N N 123.6 0.1 1 73 12 12 LYS CA C 54.7 0.1 1 74 12 12 LYS CB C 36.8 0.1 1 75 12 12 LYS C C 172.6 0.1 1 76 12 12 LYS HA H 4.36 0.01 1 77 12 12 LYS CE C 41.4 0.1 1 78 12 12 LYS CD C 29.8 0.1 1 79 12 12 LYS CG C 24.8 0.1 1 80 12 12 LYS HE3 H 2.67 0.01 1 81 13 13 LEU H H 9.52 0.01 1 82 13 13 LEU N N 126.4 0.1 1 83 13 13 LEU CA C 53.1 0.1 1 84 13 13 LEU CB C 45.9 0.1 1 85 13 13 LEU C C 171.6 0.1 1 86 13 13 LEU HA H 5.44 0.01 1 87 13 13 LEU CG C 26.3 0.1 1 88 13 13 LEU CD2 C 20.9 0.1 1 89 13 13 LEU CD1 C 24.1 0.1 1 90 13 13 LEU HB3 H 1.51 0.01 1 91 13 13 LEU HG H 1.20 0.01 1 92 13 13 LEU HD1 H 0.61 0.01 1 93 13 13 LEU HD2 H 0.15 0.01 1 94 14 14 THR H H 9.05 0.01 1 95 14 14 THR N N 122.0 0.1 1 96 14 14 THR CA C 61.7 0.1 1 97 14 14 THR CB C 69.9 0.1 1 98 14 14 THR C C 173.4 0.1 1 99 14 14 THR HA H 5.50 0.01 1 100 14 14 THR CG2 C 21.0 0.1 1 101 14 14 THR HB H 4.07 0.01 1 102 14 14 THR HG2 H 1.26 0.01 1 103 15 15 ILE H H 9.45 0.01 1 104 15 15 ILE N N 128.8 0.1 1 105 15 15 ILE CB C 40.0 0.1 1 106 15 15 ILE CA C 60.8 0.1 1 107 15 15 ILE C C 172.2 0.1 1 108 15 15 ILE HA H 4.99 0.01 1 109 15 15 ILE CD1 C 11.92 0.1 1 110 15 15 ILE CG2 C 16.8 0.1 1 111 15 15 ILE CG1 C 27.5 0.1 1 112 15 15 ILE HB H 1.90 0.01 1 113 15 15 ILE HG13 H 1.58 0.01 1 114 15 15 ILE HD1 H 0.88 0.01 1 115 15 15 ILE HG2 H 1.31 0.01 1 116 16 16 THR H H 8.74 0.01 1 117 16 16 THR N N 123.7 0.1 1 118 16 16 THR CA C 60.8 0.1 1 119 16 16 THR CB C 71.0 0.1 1 120 16 16 THR C C 175.5 0.1 1 121 16 16 THR HA H 4.71 0.01 1 122 16 16 THR HB H 3.98 0.01 1 123 16 16 THR HG2 H 0 0.01 1 124 16 16 THR CG2 C 21.2 0.1 1 125 17 17 GLN H H 9.05 0.01 1 126 17 17 GLN N N 129.2 0.1 1 127 17 17 GLN CB C 29.5 0.1 1 128 17 17 GLN CA C 54.1 0.1 1 129 17 17 GLN C C 173.1 0.1 1 130 17 17 GLN HA H 4.21 0.01 1 131 17 17 GLN CG C 32.2 0.1 1 132 17 17 GLN HB3 H 1.03 0.01 1 133 17 17 GLN HG3 H 1.82 0.01 1 134 18 18 GLU H H 8.85 0.01 1 135 18 18 GLU N N 130.2 0.1 1 136 18 18 GLU CB C 30.7 0.1 1 137 18 18 GLU CA C 54.1 0.1 1 138 18 18 GLU C C 173.1 0.1 1 139 18 18 GLU HA H 4.21 0.01 1 140 18 18 GLU CG C 35.8 0.1 1 141 18 18 GLU HB3 H 1.03 0.01 1 142 18 18 GLU HG3 H 1.82 0.01 1 143 19 19 GLY H H 9.00 0.01 1 144 19 19 GLY N N 118.4 0.1 1 145 19 19 GLY CA C 47.0 0.1 1 146 19 19 GLY C C 174.1 0.1 1 147 19 19 GLY HA3 H 3.75 0.01 1 148 19 19 GLY HA2 H 4.09 0.01 1 149 20 20 ASN H H 8.84 0.01 1 150 20 20 ASN N N 126.2 0.1 1 151 20 20 ASN CA C 52.6 0.1 1 152 20 20 ASN CB C 38.4 0.1 1 153 20 20 ASN C C 174.4 0.1 1 154 20 20 ASN HA H 5.02 0.01 1 155 20 20 ASN HB3 H 3.18 0.01 1 156 20 20 ASN HB2 H 2.98 0.01 1 157 21 21 LYS H H 7.92 0.01 1 158 21 21 LYS N N 121.6 0.1 1 159 21 21 LYS CA C 55.1 0.1 1 160 21 21 LYS CB C 33.8 0.1 1 161 21 21 LYS C C 173.1 0.1 1 162 21 21 LYS HA H 4.91 0.01 1 163 21 21 LYS CE C 41.5 0.1 1 164 21 21 LYS CD C 28.7 0.1 1 165 21 21 LYS CG C 24.4 0.1 1 166 21 21 LYS HE3 H 2.93 0.01 1 167 21 21 LYS HB3 H 1.75 0.01 1 168 22 22 PHE H H 9.08 0.01 1 169 22 22 PHE N N 127.0 0.1 1 170 22 22 PHE CB C 42.5 0.1 1 171 22 22 PHE CA C 55.7 0.1 1 172 22 22 PHE C C 173.5 0.1 1 173 22 22 PHE HA H 4.78 0.01 1 174 22 22 PHE HB3 H 1.58 0.01 1 175 22 22 PHE HB2 H 1.11 0.01 1 176 23 23 THR H H 8.29 0.01 1 177 23 23 THR N N 116.2 0.1 1 178 23 23 THR CA C 61.4 0.1 1 179 23 23 THR CB C 69.4 0.1 1 180 23 23 THR C C 173.6 0.1 1 181 23 23 THR HA H 4.79 0.01 1 182 23 23 THR CG2 C 20.2 0.1 1 183 23 23 THR HB H 3.98 0.01 1 184 23 23 THR HG2 H 1.10 0.01 1 185 24 24 VAL H H 9.41 0.01 1 186 24 24 VAL N N 128.0 0.1 1 187 24 24 VAL CA C 60.3 0.1 1 188 24 24 VAL CB C 34.3 0.1 1 189 24 24 VAL C C 173.1 0.1 1 190 24 24 VAL HA H 5.02 0.01 1 191 24 24 VAL CG1 C 21.0 0.1 1 192 24 24 VAL CG2 C 17.7 0.1 1 193 24 24 VAL HB H 2.36 0.01 1 194 24 24 VAL HG2 H 0.88 0.01 1 195 24 24 VAL HG1 H 1.00 0.01 1 196 25 25 LYS H H 9.15 0.01 1 197 25 25 LYS N N 129.3 0.1 1 198 25 25 LYS CA C 54.7 0.1 1 199 25 25 LYS CB C 33.3 0.1 1 200 25 25 LYS C C 171.3 0.1 1 201 25 25 LYS HA H 5.32 0.01 1 202 25 25 LYS CE C 40.7 0.1 1 203 25 25 LYS CG C 23.3 0.1 1 204 25 25 LYS CD C 28.6 0.1 1 205 25 25 LYS HE3 H 3.16 0.01 1 206 25 25 LYS HG3 H 1.74 0.01 1 207 25 25 LYS HB3 H 2.06 0.01 1 208 25 25 LYS HD3 H 1.89 0.01 1 209 25 25 LYS HB2 H 2.12 0.01 1 210 26 26 GLU H H 9.30 0.01 1 211 26 26 GLU N N 128.7 0.1 1 212 26 26 GLU CA C 54.7 0.1 1 213 26 26 GLU CB C 30.3 0.1 1 214 26 26 GLU C C 171.7 0.1 1 215 26 26 GLU HA H 4.46 0.01 1 216 26 26 GLU CG C 35.8 0.1 1 217 26 26 GLU HB3 H 1.91 0.01 1 218 26 26 GLU HG3 H 2.05 0.01 1 219 27 27 SER H H 9.17 0.01 1 220 27 27 SER N N 121.1 0.1 1 221 27 27 SER CA C 57.1 0.1 1 222 27 27 SER CB C 64.9 0.1 1 223 27 27 SER C C 174.1 0.1 1 224 27 27 SER HA H 5.55 0.01 1 225 27 27 SER HB3 H 3.98 0.01 1 226 27 27 SER HB2 H 3.85 0.01 1 227 28 28 SER H H 8.66 0.01 1 228 28 28 SER N N 120.6 0.1 1 229 28 28 SER CA C 56.6 0.1 1 230 28 28 SER CB C 64.9 0.1 1 231 28 28 SER C C 173.7 0.1 1 232 28 28 SER HA H 5.06 0.01 1 233 28 28 SER HB3 H 4.14 0.01 1 234 28 28 SER HB2 H 4.1 0.01 1 235 29 29 ASN H H 8.13 0.01 1 236 29 29 ASN N N 115.7 0.1 1 237 29 29 ASN CB C 37.3 0.1 1 238 29 29 ASN CA C 55.1 0.1 1 239 29 29 ASN C C 172.7 0.1 1 240 29 29 ASN HA H 4.36 0.01 1 241 29 29 ASN HB3 H 2.67 0.01 1 242 30 30 PHE H H 8.14 0.01 1 243 30 30 PHE N N 115.5 0.1 1 244 30 30 PHE CA C 58.1 0.1 1 245 30 30 PHE CB C 38.9 0.1 1 246 30 30 PHE C C 172.8 0.1 1 247 30 30 PHE HA H 4.60 0.01 1 248 30 30 PHE HB3 H 3.34 0.01 1 249 30 30 PHE HB2 H 3.09 0.01 1 250 30 30 PHE HD1 H 7.27 0.01 1 251 30 30 PHE HE1 H 7.41 0.01 1 252 30 30 PHE CE1 C 130.1 0.1 1 253 30 30 PHE CD1 C 132.0 0.1 1 254 30 30 PHE CG C 128.3 0.1 1 255 31 31 ARG H H 7.61 0.01 1 256 31 31 ARG N N 119.4 0.1 1 257 31 31 ARG CA C 55.2 0.1 1 258 31 31 ARG CB C 32.1 0.1 1 259 31 31 ARG C C 173.7 0.1 1 260 31 31 ARG HA H 4.62 0.01 1 261 31 31 ARG CG C 24.1 0.1 1 262 31 31 ARG CD C 43.1 0.1 1 263 31 31 ARG HD3 H 3.21 0.01 1 264 31 31 ARG HB3 H 1.86 0.01 1 265 31 31 ARG HG3 H 1.59 0.01 1 266 32 32 ASN H H 8.67 0.01 1 267 32 32 ASN N N 123.2 0.1 1 268 32 32 ASN CB C 40.8 0.1 1 269 32 32 ASN CA C 52.6 0.1 1 270 32 32 ASN C C 173.5 0.1 1 271 32 32 ASN HA H 5.60 0.01 1 272 32 32 ASN HB3 H 2.76 0.01 1 273 33 33 ILE H H 8.79 0.01 1 274 33 33 ILE N N 122.1 0.1 1 275 33 33 ILE CA C 59.8 0.1 1 276 33 33 ILE CB C 40.9 0.1 1 277 33 33 ILE C C 174.0 0.1 1 278 33 33 ILE HA H 4.62 0.01 1 279 33 33 ILE CD1 C 12.8 0.1 1 280 33 33 ILE CG1 C 17.0 0.1 1 281 33 33 ILE CG2 C 26.7 0.1 1 282 33 33 ILE HB H 1.97 0.01 1 283 33 33 ILE HG13 H 1.03 0.01 1 284 33 33 ILE HD1 H 0.93 0.01 1 285 33 33 ILE HG2 H 1.59 0.01 1 286 34 34 ASP H H 8.61 0.01 1 287 34 34 ASP N N 127.3 0.1 1 288 34 34 ASP CA C 53.2 0.1 1 289 34 34 ASP CB C 41.9 0.1 1 290 34 34 ASP C C 172.5 0.1 1 291 34 34 ASP HA H 5.41 0.01 1 292 34 34 ASP HB3 H 2.54 0.01 1 293 34 34 ASP HB2 H 2.61 0.01 1 294 35 35 VAL H H 9.13 0.01 1 295 35 35 VAL N N 124.7 0.1 1 296 35 35 VAL CA C 61.2 0.1 1 297 35 35 VAL CB C 34.7 0.1 1 298 35 35 VAL C C 174.2 0.1 1 299 35 35 VAL HA H 4.59 0.01 1 300 35 35 VAL CG1 C 21.0 0.1 1 301 35 35 VAL CG2 C 18.1 0.1 1 302 35 35 VAL HB H 2.35 0.01 1 303 35 35 VAL HG1 H 1.18 0.01 1 304 35 35 VAL HG2 H 0.95 0.01 1 305 36 36 VAL H H 8.15 0.01 1 306 36 36 VAL N N 126.6 0.1 1 307 36 36 VAL CA C 59.8 0.1 1 308 36 36 VAL CB C 34.2 0.1 1 309 36 36 VAL C C 172.7 0.1 1 310 36 36 VAL HA H 5.12 0.01 1 311 36 36 VAL CG1 C 20.4 0.1 1 312 36 36 VAL CG2 C 18.4 0.1 1 313 36 36 VAL HB H 1.95 0.01 1 314 36 36 VAL HG2 H 0.89 0.01 1 315 36 36 VAL HG1 H 0.99 0.01 1 316 37 37 PHE H H 8.30 0.01 1 317 37 37 PHE N N 121.7 0.1 1 318 37 37 PHE CA C 54.8 0.1 1 319 37 37 PHE CB C 39.8 0.1 1 320 37 37 PHE C C 175.4 0.1 1 321 37 37 PHE HA H 4.79 0.01 1 322 37 37 PHE HB3 H 2.66 0.01 1 323 37 37 PHE HB2 H 1.57 0.01 1 324 37 37 PHE CD1 C 132.5 0.1 1 325 37 37 PHE CZ C 128.2 0.1 1 326 37 37 PHE CE1 C 130.6 0.1 1 327 37 37 PHE HD1 H 6.47 0.01 1 328 37 37 PHE HE1 H 6.24 0.01 1 329 37 37 PHE HZ H 5.35 0.01 1 330 38 38 GLU H H 9.40 0.01 1 331 38 38 GLU N N 121.0 0.1 1 332 38 38 GLU CA C 53.1 0.1 1 333 38 38 GLU CB C 32.2 0.1 1 334 38 38 GLU C C 170.0 0.1 1 335 38 38 GLU HA H 5.34 0.01 1 336 38 38 GLU CG C 35.9 0.1 1 337 38 38 GLU HG3 H 2.25 0.01 1 338 38 38 GLU HB3 H 1.89 0.01 1 339 38 38 GLU HB2 H 2.01 0.01 1 340 39 39 LEU H H 8.81 0.01 1 341 39 39 LEU N N 125.5 0.1 1 342 39 39 LEU CA C 55.7 0.1 1 343 39 39 LEU CB C 40.9 0.1 1 344 39 39 LEU C C 169.2 0.1 1 345 39 39 LEU HA H 4.58 0.01 1 346 39 39 LEU CG C 25.9 0.1 1 347 39 39 LEU CD1 C 22.2 0.1 1 348 39 39 LEU HD1 H 0.73 0.01 1 349 40 40 GLY H H 9.21 0.01 1 350 40 40 GLY N N 109.2 0.1 1 351 40 40 GLY CA C 45.6 0.1 1 352 40 40 GLY C C 174.2 0.1 1 353 40 40 GLY HA3 H 4.33 0.01 1 354 40 40 GLY HA2 H 3.61 0.01 1 355 41 41 VAL H H 7.86 0.01 1 356 41 41 VAL N N 124.8 0.1 1 357 41 41 VAL CB C 32.7 0.1 1 358 41 41 VAL CA C 61.9 0.1 1 359 41 41 VAL C C 171.5 0.1 1 360 41 41 VAL HA H 4.38 0.01 1 361 41 41 VAL CG1 C 20.5 0.1 1 362 41 41 VAL CG2 C 17.6 0.1 1 363 41 41 VAL HB H 2.36 0.01 1 364 41 41 VAL HG1 H 1.20 0.01 1 365 42 42 ASP H H 8.75 0.01 1 366 42 42 ASP N N 133.0 0.1 1 367 42 42 ASP CA C 55.2 0.1 1 368 42 42 ASP CB C 41.5 0.1 1 369 42 42 ASP C C 172.3 0.1 1 370 42 42 ASP HA H 4.86 0.01 1 371 42 42 ASP HB3 H 2.58 0.01 1 372 43 43 PHE H H 9.51 0.01 1 373 43 43 PHE N N 122.7 0.1 1 374 43 43 PHE CB C 41.3 0.1 1 375 43 43 PHE CA C 55.7 0.1 1 376 43 43 PHE C C 176.4 0.1 1 377 43 43 PHE HA H 5.10 0.01 1 378 43 43 PHE HB3 H 3.41 0.01 1 379 43 43 PHE HB2 H 3.62 0.01 1 380 43 43 PHE HD1 H 7.74 0.01 1 381 43 43 PHE HE1 H 7.04 0.01 1 382 43 43 PHE HZ H 6.66 0.01 1 383 43 43 PHE CD1 C 133.9 0.1 1 384 43 43 PHE CE1 C 130.6 0.1 1 385 43 43 PHE CZ C 128.2 0.1 1 386 44 44 ALA H H 8.14 0.01 1 387 44 44 ALA N N 122.2 0.1 1 388 44 44 ALA CA C 50.1 0.1 1 389 44 44 ALA CB C 20.9 0.1 1 390 44 44 ALA C C 171.5 0.1 1 391 44 44 ALA HA H 5.22 0.01 1 392 44 44 ALA HB H 1.50 0.01 1 393 45 45 TYR H H 8.51 0.01 1 394 45 45 TYR N N 123.1 0.1 1 395 45 45 TYR CB C 40.9 0.1 1 396 45 45 TYR CA C 54.2 0.1 1 397 45 45 TYR C C 175.7 0.1 1 398 45 45 TYR HA H 4.96 0.01 1 399 45 45 TYR HB3 H 2.94 0.01 1 400 45 45 TYR CD1 C 133.4 0.1 1 401 45 45 TYR CE1 C 117.9 0.1 1 402 45 45 TYR HE1 H 6.14 0.01 1 403 45 45 TYR HD1 H 6.52 0.01 1 404 45 45 TYR CG C 138.5 0.1 1 405 45 45 TYR HB2 H 2.62 0.01 1 406 46 46 SER H H 7.63 0.01 1 407 46 46 SER N N 117.3 0.1 1 408 46 46 SER CB C 64.8 0.1 1 409 46 46 SER CA C 55.6 0.1 1 410 46 46 SER C C 174.2 0.1 1 411 46 46 SER HA H 5.21 0.01 1 412 46 46 SER HB3 H 3.62 0.01 1 413 46 46 SER HB2 H 3.53 0.01 1 414 47 47 LEU H H 8.07 0.01 1 415 47 47 LEU N N 120.0 0.1 1 416 47 47 LEU CA C 53.1 0.1 1 417 47 47 LEU CB C 42.3 0.1 1 418 47 47 LEU C C 168.2 0.1 1 419 47 47 LEU HA H 4.30 0.01 1 420 48 48 ALA H H 7.38 0.01 1 421 48 48 ALA N N 114.4 0.1 1 422 48 48 ALA CB C 17.8 0.1 1 423 48 48 ALA CA C 54.7 0.1 1 424 48 48 ALA C C 170.2 0.1 1 425 48 48 ALA HA H 3.93 0.01 1 426 48 48 ALA HB H 1.45 0.01 1 427 49 49 ASP H H 7.38 0.01 1 428 49 49 ASP N N 114.4 0.1 1 429 49 49 ASP CA C 52.7 0.1 1 430 49 49 ASP CB C 39.4 0.1 1 431 49 49 ASP C C 170.9 0.1 1 432 49 49 ASP HA H 4.43 0.01 1 433 49 49 ASP HB3 H 3.06 0.01 1 434 49 49 ASP HB2 H 2.51 0.01 1 435 50 50 GLY H H 8.00 0.01 1 436 50 50 GLY N N 108.9 0.1 1 437 50 50 GLY CA C 44.1 0.1 1 438 50 50 GLY C C 173.1 0.1 1 439 50 50 GLY HA3 H 4.39 0.01 1 440 50 50 GLY HA2 H 3.54 0.01 1 441 51 51 THR H H 7.81 0.01 1 442 51 51 THR N N 119.4 0.1 1 443 51 51 THR CB C 68.0 0.1 1 444 51 51 THR CA C 64.3 0.1 1 445 51 51 THR C C 174.2 0.1 1 446 51 51 THR HA H 3.77 0.01 1 447 51 51 THR CG2 C 19.8 0.1 1 448 51 51 THR HB H 1.98 0.01 1 449 51 51 THR HG2 H 0.95 0.01 1 450 52 52 GLU H H 8.28 0.01 1 451 52 52 GLU N N 128.6 0.1 1 452 52 52 GLU CA C 56.2 0.1 1 453 52 52 GLU CB C 30.3 0.1 1 454 52 52 GLU C C 172.0 0.1 1 455 52 52 GLU HA H 4.45 0.01 1 456 52 52 GLU CG C 35.9 0.1 1 457 52 52 GLU HB3 H 2.14 0.01 1 458 52 52 GLU HG3 H 2.35 0.01 1 459 53 53 LEU H H 8.76 0.01 1 460 53 53 LEU N N 125.3 0.1 1 461 53 53 LEU CB C 46.1 0.1 1 462 53 53 LEU CA C 53.1 0.1 1 463 53 53 LEU C C 171.0 0.1 1 464 53 53 LEU HA H 5.31 0.01 1 465 53 53 LEU CD1 C 24.5 0.1 1 466 53 53 LEU CG C 25.7 0.1 1 467 53 53 LEU HB3 H 1.20 0.01 1 468 53 53 LEU HD1 H 0.57 0.01 1 469 53 53 LEU HG H 0.18 0.01 1 470 54 54 THR H H 8.54 0.01 1 471 54 54 THR N N 111.9 0.1 1 472 54 54 THR CA C 59.3 0.1 1 473 54 54 THR CB C 70.5 0.1 1 474 54 54 THR C C 173.8 0.1 1 475 54 54 THR HA H 5.43 0.01 1 476 54 54 THR CG2 C 20.1 0.1 1 477 54 54 THR HB H 4.13 0.01 1 478 54 54 THR HG2 H 1.17 0.01 1 479 55 55 GLY H H 8.66 0.01 1 480 55 55 GLY N N 113.4 0.1 1 481 55 55 GLY CA C 46.0 0.1 1 482 55 55 GLY C C 177.4 0.1 1 483 55 55 GLY HA3 H 3.95 0.01 1 484 55 55 GLY HA2 H 4.56 0.01 1 485 56 56 THR H H 6.75 0.01 1 486 56 56 THR N N 108.0 0.1 1 487 56 56 THR CA C 59.2 0.1 1 488 56 56 THR CB C 72.5 0.1 1 489 56 56 THR C C 174.7 0.1 1 490 56 56 THR HA H 4.76 0.01 1 491 56 56 THR CG2 C 20.7 0.1 1 492 56 56 THR HB H 3.82 0.01 1 493 56 56 THR HG2 H 1.02 0.01 1 494 57 57 TRP H H 9.13 0.01 1 495 57 57 TRP N N 122.6 0.1 1 496 57 57 TRP CA C 55.6 0.1 1 497 57 57 TRP CB C 32.3 0.1 1 498 57 57 TRP C C 171.8 0.1 1 499 57 57 TRP HA H 5.33 0.01 1 500 57 57 TRP HB3 H 2.51 0.01 1 501 57 57 TRP HB2 H 2.44 0.01 1 502 58 58 THR H H 9.24 0.01 1 503 58 58 THR N N 114.1 0.1 1 504 58 58 THR CA C 59.9 0.1 1 505 58 58 THR CB C 71.5 0.1 1 506 58 58 THR C C 175.5 0.1 1 507 58 58 THR HA H 4.66 0.01 1 508 58 58 THR CG2 C 22.0 0.1 1 509 58 58 THR HB H 4.27 0.01 1 510 58 58 THR HG2 H 1.23 0.01 1 511 59 59 MET H H 8.85 0.01 1 512 59 59 MET N N 122.2 0.1 1 513 59 59 MET CA C 54.0 0.1 1 514 59 59 MET CB C 34.7 0.1 1 515 59 59 MET C C 172.1 0.1 1 516 59 59 MET HA H 5.48 0.01 1 517 59 59 MET CG C 31.5 0.1 1 518 59 59 MET CE C 21.0 0.1 1 519 59 59 MET HE H 1.83 0.01 1 520 59 59 MET HB2 H 2.29 0.01 1 521 59 59 MET HG2 H 2.61 0.01 1 522 59 59 MET HB3 H 2.12 0.01 1 523 59 59 MET HG3 H 2.54 0.01 1 524 60 60 GLU H H 9.08 0.01 1 525 60 60 GLU N N 129 0.1 1 526 60 60 GLU CB C 30.7 0.1 1 527 60 60 GLU CA C 54.1 0.1 1 528 60 60 GLU C C 171.2 0.1 1 529 60 60 GLU HA H 4.67 0.01 1 530 60 60 GLU CG C 35.8 0.1 1 531 60 60 GLU HB3 H 1.91 0.01 1 532 60 60 GLU HB2 H 2.04 0.01 1 533 60 60 GLU HG3 H 2.21 0.01 1 534 61 61 GLY H H 9.03 0.01 1 535 61 61 GLY N N 117.8 0.1 1 536 61 61 GLY CA C 47.5 0.1 1 537 61 61 GLY C C 173.3 0.1 1 538 61 61 GLY HA2 H 3.75 0.01 1 539 61 61 GLY HA3 H 4.09 0.01 1 540 62 62 ASN H H 8.80 0.01 1 541 62 62 ASN N N 124.9 0.1 1 542 62 62 ASN CB C 37.9 0.1 1 543 62 62 ASN CA C 53.1 0.1 1 544 62 62 ASN C C 174.0 0.1 1 545 62 62 ASN HA H 4.90 0.01 1 546 62 62 ASN HB3 H 3.18 0.01 1 547 62 62 ASN HB2 H 2.98 0.01 1 548 63 63 LYS H H 8.00 0.01 1 549 63 63 LYS N N 119.3 0.1 1 550 63 63 LYS CB C 34.9 0.1 1 551 63 63 LYS CA C 55.2 0.1 1 552 63 63 LYS C C 173.3 0.1 1 553 63 63 LYS HA H 5.17 0.01 1 554 63 63 LYS CE C 41.4 0.1 1 555 63 63 LYS CG C 24.3 0.1 1 556 63 63 LYS CD C 29.2 0.1 1 557 63 63 LYS HE3 H 2.96 0.01 1 558 63 63 LYS HB3 H 1.72 0.01 1 559 63 63 LYS HG3 H 1.41 0.01 1 560 64 64 LEU H H 8.80 0.01 1 561 64 64 LEU N N 125.4 0.1 1 562 64 64 LEU CB C 43.9 0.1 1 563 64 64 LEU CA C 53.1 0.1 1 564 64 64 LEU C C 172.0 0.1 1 565 64 64 LEU HA H 5.03 0.01 1 566 64 64 LEU CG C 25.9 0.1 1 567 64 64 LEU CD1 C 23.0 0.1 1 568 64 64 LEU HB3 H 1.18 0.01 1 569 64 64 LEU HG H 0.89 0.01 1 570 64 64 LEU HD2 H -0.01 0.01 1 571 64 64 LEU HD1 H -0.51 0.01 1 572 65 65 VAL H H 9.36 0.01 1 573 65 65 VAL N N 125.0 0.1 1 574 65 65 VAL CA C 61.4 0.1 1 575 65 65 VAL CB C 33.3 0.1 1 576 65 65 VAL C C 173.0 0.1 1 577 65 65 VAL HA H 4.85 0.01 1 578 65 65 VAL CG1 C 20.5 0.1 1 579 65 65 VAL CG2 C 18.9 0.1 1 580 65 65 VAL HB H 1.98 0.01 1 581 65 65 VAL HG1 H 0.96 0.01 1 582 65 65 VAL HG2 H 0.86 0.01 1 583 66 66 GLY H H 10.12 0.01 1 584 66 66 GLY N N 122.9 0.1 1 585 66 66 GLY CA C 44.0 0.1 1 586 66 66 GLY C C 176.4 0.1 1 587 66 66 GLY HA3 H 4.42 0.01 1 588 66 66 GLY HA2 H 1.79 0.01 1 589 67 67 LYS H H 7.48 0.01 1 590 67 67 LYS N N 126.1 0.1 1 591 67 67 LYS CA C 54.7 0.1 1 592 67 67 LYS CB C 32.7 0.1 1 593 67 67 LYS C C 173.1 0.1 1 594 67 67 LYS HA H 4.54 0.01 1 595 67 67 LYS CE C 41.5 0.1 1 596 67 67 LYS CD C 28.7 0.1 1 597 67 67 LYS CG C 24.1 0.1 1 598 67 67 LYS HE3 H 2.84 0.01 1 599 67 67 LYS HD3 H 1.13 0.01 1 600 67 67 LYS HG3 H 1.25 0.01 1 601 67 67 LYS HB2 H 1.46 0.01 1 602 67 67 LYS HB3 H 1.59 0.01 1 603 68 68 PHE H H 8.44 0.01 1 604 68 68 PHE N N 123.2 0.1 1 605 68 68 PHE CB C 43.5 0.1 1 606 68 68 PHE CA C 55.1 0.1 1 607 68 68 PHE C C 172.8 0.1 1 608 68 68 PHE HA H 5.43 0.01 1 609 68 68 PHE HB3 H 2.85 0.01 1 610 68 68 PHE HB2 H 2.99 0.01 1 611 69 69 LYS H H 9.19 0.01 1 612 69 69 LYS N N 120.8 0.1 1 613 69 69 LYS CA C 54.2 0.1 1 614 69 69 LYS CB C 35.7 0.1 1 615 69 69 LYS C C 171.1 0.1 1 616 69 69 LYS HA H 5.09 0.01 1 617 69 69 LYS CE C 41.5 0.1 1 618 69 69 LYS CD C 29.1 0.1 1 619 69 69 LYS CG C 24.2 0.1 1 620 69 69 LYS HE3 H 2.99 0.01 1 621 69 69 LYS HG3 H 1.37 0.01 1 622 69 69 LYS HB3 H 1.61 0.01 1 623 70 70 ARG H H 8.95 0.01 1 624 70 70 ARG N N 124.1 0.1 1 625 70 70 ARG CA C 56.2 0.1 1 626 70 70 ARG CB C 30.7 0.1 1 627 70 70 ARG C C 169.1 0.1 1 628 70 70 ARG HA H 4.52 0.01 1 629 70 70 ARG CD C 43.2 0.1 1 630 70 70 ARG CG C 24.9 0.1 1 631 70 70 ARG HD3 H 3.21 0.01 1 632 71 71 VAL H H 8.26 0.01 1 633 71 71 VAL N N 125.9 0.1 1 634 71 71 VAL CB C 32.0 0.1 1 635 71 71 VAL CA C 64.8 0.1 1 636 71 71 VAL C C 170.4 0.1 1 637 71 71 VAL HA H 3.70 0.01 1 638 71 71 VAL CG1 C 21.9 0.1 1 639 71 71 VAL CG2 C 20.4 0.1 1 640 71 71 VAL HB H 1.98 0.01 1 641 71 71 VAL HG1 H 0.95 0.01 1 642 72 72 ASP H H 9.00 0.01 1 643 72 72 ASP N N 118.8 0.1 1 644 72 72 ASP CA C 55.7 0.1 1 645 72 72 ASP CB C 38.4 0.1 1 646 72 72 ASP C C 168.9 0.1 1 647 72 72 ASP HA H 4.30 0.01 1 648 72 72 ASP HB3 H 1.76 0.01 1 649 72 72 ASP HB2 H 1.50 0.01 1 650 73 73 ASN H H 8.43 0.01 1 651 73 73 ASN N N 117.5 0.1 1 652 73 73 ASN CA C 51.2 0.1 1 653 73 73 ASN CB C 38.8 0.1 1 654 73 73 ASN C C 170.3 0.1 1 655 73 73 ASN HA H 4.85 0.01 1 656 73 73 ASN HB3 H 3.25 0.01 1 657 73 73 ASN HB2 H 2.67 0.01 1 658 74 74 GLY H H 7.94 0.01 1 659 74 74 GLY N N 109.7 0.1 1 660 74 74 GLY CA C 46.0 0.1 1 661 74 74 GLY C C 173.7 0.1 1 662 74 74 GLY HA3 H 3.94 0.01 1 663 74 74 GLY HA2 H 4.13 0.01 1 664 75 75 LYS H H 8.15 0.01 1 665 75 75 LYS N N 121.1 0.1 1 666 75 75 LYS CA C 57.1 0.1 1 667 75 75 LYS CB C 33.7 0.1 1 668 75 75 LYS C C 171.4 0.1 1 669 75 75 LYS HA H 4.31 0.01 1 670 75 75 LYS CE C 41.9 0.1 1 671 75 75 LYS CD C 28.4 0.1 1 672 75 75 LYS CG C 26.1 0.1 1 673 75 75 LYS HE3 H 2.97 0.01 1 674 75 75 LYS HG3 H 1.37 0.01 1 675 75 75 LYS HD3 H 1.71 0.01 1 676 75 75 LYS HD2 H 1.94 0.01 1 677 75 75 LYS HB3 H 2.11 0.01 1 678 76 76 GLU H H 8.47 0.01 1 679 76 76 GLU N N 120.4 0.1 1 680 76 76 GLU CA C 56.2 0.1 1 681 76 76 GLU CB C 32.2 0.1 1 682 76 76 GLU C C 172.4 0.1 1 683 76 76 GLU HA H 4.95 0.01 1 684 76 76 GLU CG C 37.1 0.1 1 685 76 76 GLU HB3 H 2.06 0.01 1 686 77 77 LEU H H 8.71 0.01 1 687 77 77 LEU N N 126.8 0.1 1 688 77 77 LEU CA C 54.7 0.1 1 689 77 77 LEU CB C 45.9 0.1 1 690 77 77 LEU C C 173.3 0.1 1 691 77 77 LEU HA H 5.10 0.01 1 692 77 77 LEU CG C 27.5 0.1 1 693 77 77 LEU CD1 C 24.9 0.1 1 694 77 77 LEU HD2 H 0.70 0.01 1 695 77 77 LEU HD1 H 0.58 0.01 1 696 77 77 LEU HG H 1.61 0.01 1 697 78 78 ILE H H 8.28 0.01 1 698 78 78 ILE N N 125.7 0.1 1 699 78 78 ILE CA C 58.3 0.1 1 700 78 78 ILE CB C 38.9 0.1 1 701 78 78 ILE C C 173.0 0.1 1 702 78 78 ILE HA H 5.03 0.01 1 703 78 78 ILE CD1 C 11.53 0.1 1 704 78 78 ILE CG2 C 16.7 0.1 1 705 78 78 ILE CG1 C 27.0 0.1 1 706 78 78 ILE HB H 1.90 0.01 1 707 78 78 ILE HG2 H 0.92 0.01 1 708 78 78 ILE HD1 H 0.87 0.01 1 709 78 78 ILE HG13 H 1.59 0.01 1 710 79 79 ALA H H 9.35 0.01 1 711 79 79 ALA N N 132.6 0.1 1 712 79 79 ALA CB C 24.2 0.1 1 713 79 79 ALA CA C 49.1 0.1 1 714 79 79 ALA C C 172.5 0.1 1 715 79 79 ALA HA H 5.61 0.01 1 716 79 79 ALA HB H 1.02 0.01 1 717 80 80 VAL H H 9.07 0.01 1 718 80 80 VAL N N 121.9 0.1 1 719 80 80 VAL CB C 35.3 0.1 1 720 80 80 VAL CA C 60.8 0.1 1 721 80 80 VAL C C 171.5 0.1 1 722 80 80 VAL HA H 5.35 0.01 1 723 80 80 VAL CG1 C 21.5 0.1 1 724 80 80 VAL HB H 2.18 0.01 1 725 80 80 VAL HG2 H 1.06 0.01 1 726 80 80 VAL HG1 H 1.13 0.01 1 727 81 81 ARG H H 9.36 0.01 1 728 81 81 ARG N N 126.3 0.1 1 729 81 81 ARG CA C 54.6 0.1 1 730 81 81 ARG CB C 33.3 0.1 1 731 81 81 ARG C C 174.6 0.1 1 732 81 81 ARG HA H 5.26 0.01 1 733 81 81 ARG CD C 42.2 0.1 1 734 81 81 ARG HD3 H 3.16 0.01 1 735 82 82 GLU H H 8.89 0.01 1 736 82 82 GLU N N 124.2 0.1 1 737 82 82 GLU CA C 53.7 0.1 1 738 82 82 GLU CB C 33.7 0.1 1 739 82 82 GLU C C 174.0 0.1 1 740 82 82 GLU HA H 5.14 0.01 1 741 82 82 GLU CG C 35.3 0.1 1 742 82 82 GLU HG3 H 2.12 0.01 1 743 82 82 GLU HB3 H 1.97 0.01 1 744 83 83 ILE H H 8.58 0.01 1 745 83 83 ILE N N 125.7 0.1 1 746 83 83 ILE CA C 58.4 0.1 1 747 83 83 ILE CB C 36.9 0.1 1 748 83 83 ILE C C 171.1 0.1 1 749 83 83 ILE HA H 4.68 0.01 1 750 83 83 ILE CD1 C 11.61 0.1 1 751 83 83 ILE CG2 C 16.9 0.1 1 752 83 83 ILE CG1 C 24.2 0.1 1 753 83 83 ILE HB H 1.61 0.01 1 754 83 83 ILE HD1 H 0.15 0.01 1 755 83 83 ILE HG13 H 0.56 0.01 1 756 83 83 ILE HG2 H 0.84 0.01 1 757 84 84 SER H H 8.96 0.01 1 758 84 84 SER N N 124.4 0.1 1 759 84 84 SER CB C 62.8 0.1 1 760 84 84 SER CA C 56.2 0.1 1 761 84 84 SER C C 172.6 0.1 1 762 84 84 SER HA H 4.68 0.01 1 763 84 84 SER HB3 H 3.83 0.01 1 764 84 84 SER HB2 H 3.56 0.01 1 765 85 85 GLY H H 9.12 0.01 1 766 85 85 GLY N N 119.4 0.1 1 767 85 85 GLY CA C 47.1 0.1 1 768 85 85 GLY C C 174.1 0.1 1 769 85 85 GLY HA3 H 3.62 0.01 1 770 85 85 GLY HA2 H 4.02 0.01 1 771 86 86 ASN H H 8.84 0.01 1 772 86 86 ASN N N 126.3 0.1 1 773 86 86 ASN CA C 52.6 0.1 1 774 86 86 ASN CB C 38.4 0.1 1 775 86 86 ASN C C 174.1 0.1 1 776 86 86 ASN HA H 4.90 0.01 1 777 86 86 ASN HB3 H 3.18 0.01 1 778 86 86 ASN HB2 H 2.98 0.01 1 779 87 87 GLU H H 8.30 0.01 1 780 87 87 GLU N N 119.5 0.1 1 781 87 87 GLU CA C 54.7 0.1 1 782 87 87 GLU CB C 33.3 0.1 1 783 87 87 GLU C C 174.4 0.1 1 784 87 87 GLU HA H 5.26 0.01 1 785 87 87 GLU CG C 36.9 0.1 1 786 87 87 GLU HB3 H 2.25 0.01 1 787 87 87 GLU HB2 H 2.00 0.01 1 788 88 88 LEU H H 8.65 0.01 1 789 88 88 LEU N N 124.6 0.1 1 790 88 88 LEU CB C 43.4 0.1 1 791 88 88 LEU CA C 53.7 0.1 1 792 88 88 LEU C C 172.8 0.1 1 793 88 88 LEU HA H 4.71 0.01 1 794 88 88 LEU CG C 26.9 0.1 1 795 88 88 LEU CD1 C 24.6 0.1 1 796 88 88 LEU HG H 0.87 0.01 1 797 88 88 LEU HD1 H 0.11 0.01 1 798 89 89 ILE H H 9.52 0.01 1 799 89 89 ILE N N 128.3 0.1 1 800 89 89 ILE CA C 61.2 0.1 1 801 89 89 ILE CB C 38.3 0.1 1 802 89 89 ILE C C 172.3 0.1 1 803 89 89 ILE HA H 4.55 0.01 1 804 89 89 ILE CD1 C 13.8 0.1 1 805 89 89 ILE CG2 C 17.9 0.1 1 806 89 89 ILE CG1 C 27.9 0.1 1 807 89 89 ILE HG13 H 1.18 0.01 1 808 89 89 ILE HB H 1.97 0.01 1 809 89 89 ILE HD1 H 0.93 0.01 1 810 89 89 ILE HG2 H 1.11 0.01 1 811 90 90 GLN H H 9.50 0.01 1 812 90 90 GLN N N 132.4 0.1 1 813 90 90 GLN CA C 53.2 0.1 1 814 90 90 GLN CB C 34.3 0.1 1 815 90 90 GLN C C 173.3 0.1 1 816 90 90 GLN HA H 5.79 0.01 1 817 90 90 GLN CG C 35.9 0.1 1 818 90 90 GLN HB3 H 2.45 0.01 1 819 90 90 GLN HG3 H 1.82 0.01 1 820 90 90 GLN HB2 H 2.20 0.01 1 821 91 91 THR H H 9.4 0.01 1 822 91 91 THR N N 123.3 0.1 1 823 91 91 THR CA C 60.7 0.1 1 824 91 91 THR CB C 70.0 0.1 1 825 91 91 THR C C 173.7 0.1 1 826 91 91 THR HA H 5.34 0.01 1 827 91 91 THR CG2 C 21.3 0.1 1 828 91 91 THR HB H 4.02 0.01 1 829 91 91 THR HG2 H 1.13 0.01 1 830 92 92 TYR H H 8.99 0.01 1 831 92 92 TYR N N 127.0 0.1 1 832 92 92 TYR CA C 55.3 0.1 1 833 92 92 TYR CB C 40.9 0.1 1 834 92 92 TYR C C 171.9 0.1 1 835 92 92 TYR HA H 5.69 0.01 1 836 92 92 TYR HB3 H 3.20 0.01 1 837 92 92 TYR HB2 H 3.00 0.01 1 838 92 92 TYR HD1 H 7.14 0.01 1 839 92 92 TYR CE1 C 117.9 0.1 1 840 92 92 TYR HE1 H 6.61 0.01 1 841 92 92 TYR CD1 C 131.5 0.1 1 842 93 93 THR H H 9.51 0.01 1 843 93 93 THR N N 121.1 0.1 1 844 93 93 THR CA C 61.8 0.1 1 845 93 93 THR CB C 69.0 0.1 1 846 93 93 THR C C 174.4 0.1 1 847 93 93 THR HA H 5.32 0.01 1 848 93 93 THR CG2 C 20.4 0.1 1 849 93 93 THR HB H 4.02 0.01 1 850 93 93 THR HG2 H 1.13 0.01 1 851 94 94 TYR H H 8.43 0.01 1 852 94 94 TYR N N 128.5 0.1 1 853 94 94 TYR CA C 56.7 0.1 1 854 94 94 TYR CB C 40.9 0.1 1 855 94 94 TYR C C 173.2 0.1 1 856 94 94 TYR HA H 4.99 0.01 1 857 94 94 TYR HB3 H 2.99 0.01 1 858 94 94 TYR HB2 H 3.04 0.01 1 859 94 94 TYR HD1 H 7.32 0.01 1 860 94 94 TYR CD1 C 133.9 0.1 1 861 94 94 TYR HE1 H 6.56 0.01 1 862 94 94 TYR CE1 C 118.9 0.1 1 863 94 94 TYR CG C 138.7 0.1 1 864 95 95 GLU H H 9.51 0.01 1 865 95 95 GLU N N 129.0 0.1 1 866 95 95 GLU CA C 56.6 0.1 1 867 95 95 GLU CB C 27.5 0.1 1 868 95 95 GLU C C 171.6 0.1 1 869 95 95 GLU HA H 3.65 0.01 1 870 95 95 GLU CG C 35.8 0.1 1 871 95 95 GLU HB3 H 2.00 0.01 1 872 95 95 GLU HB2 H 1.68 0.01 1 873 95 95 GLU HG3 H 1.44 0.01 1 874 95 95 GLU HG2 H 1.35 0.01 1 875 96 96 GLY H H 8.57 0.01 1 876 96 96 GLY N N 103.9 0.1 1 877 96 96 GLY CA C 44.9 0.1 1 878 96 96 GLY C C 174.0 0.1 1 879 96 96 GLY HA3 H 3.57 0.01 1 880 96 96 GLY HA2 H 4.12 0.01 1 881 97 97 VAL H H 7.86 0.01 1 882 97 97 VAL N N 123.2 0.1 1 883 97 97 VAL CA C 61.8 0.1 1 884 97 97 VAL CB C 32.8 0.1 1 885 97 97 VAL HG2 H 1.00 0.01 1 886 97 97 VAL HB H 2.24 0.01 1 887 97 97 VAL HA H 4.28 0.01 1 888 97 97 VAL CG1 C 20.7 0.1 1 889 97 97 VAL C C 172.7 0.1 1 890 98 98 GLU H H 8.76 0.01 1 891 98 98 GLU N N 129.6 0.1 1 892 98 98 GLU CA C 54.8 0.1 1 893 98 98 GLU CB C 32.3 0.1 1 894 98 98 GLU C C 172.2 0.1 1 895 98 98 GLU HA H 5.07 0.01 1 896 98 98 GLU CG C 36.7 0.1 1 897 98 98 GLU HG3 H 2.17 0.01 1 898 99 99 ALA H H 9.23 0.01 1 899 99 99 ALA N N 130.6 0.1 1 900 99 99 ALA CA C 51.1 0.1 1 901 99 99 ALA CB C 20.5 0.1 1 902 99 99 ALA C C 172.0 0.1 1 903 99 99 ALA HA H 4.84 0.01 1 904 99 99 ALA HB H 1.51 0.01 1 905 100 100 LYS H H 8.90 0.01 1 906 100 100 LYS N N 127.6 0.1 1 907 100 100 LYS CA C 54.6 0.1 1 908 100 100 LYS CB C 35.4 0.1 1 909 100 100 LYS C C 171.8 0.1 1 910 100 100 LYS HA H 5.63 0.01 1 911 100 100 LYS CE C 41.2 0.1 1 912 100 100 LYS CD C 28.9 0.1 1 913 100 100 LYS CG C 24.2 0.1 1 914 100 100 LYS HD3 H 1.66 0.01 1 915 100 100 LYS HE3 H 2.90 0.01 1 916 100 100 LYS HG3 H 1.39 0.01 1 917 101 101 ARG H H 9.31 0.01 1 918 101 101 ARG N N 127.2 0.1 1 919 101 101 ARG CB C 34.8 0.1 1 920 101 101 ARG CA C 54.2 0.1 1 921 101 101 ARG C C 174.3 0.1 1 922 101 101 ARG HA H 4.60 0.01 1 923 101 101 ARG CD C 42.9 0.1 1 924 101 101 ARG HD3 H 3.14 0.01 1 925 101 101 ARG HD2 H 2.94 0.01 1 926 101 101 ARG HG2 H 1.53 0.01 1 927 101 101 ARG HG3 H 1.40 0.01 1 928 101 101 ARG HB3 H 1.77 0.01 1 929 102 102 ILE H H 8.49 0.01 1 930 102 102 ILE N N 124.2 0.1 1 931 102 102 ILE CA C 60.7 0.1 1 932 102 102 ILE CB C 38.3 0.1 1 933 102 102 ILE C C 172.6 0.1 1 934 102 102 ILE HA H 4.77 0.01 1 935 102 102 ILE CD1 C 13.0 0.1 1 936 102 102 ILE CG1 C 17.6 0.1 1 937 102 102 ILE CG2 C 27.2 0.1 1 938 102 102 ILE HD1 H 0.93 0.01 1 939 102 102 ILE HB H 1.82 0.01 1 940 102 102 ILE HG13 H 1.97 0.01 1 941 102 102 ILE HG2 H 1.58 0.01 1 942 103 103 PHE H H 9.71 0.01 1 943 103 103 PHE N N 126.9 0.1 1 944 103 103 PHE CA C 56.7 0.1 1 945 103 103 PHE CB C 41.9 0.1 1 946 103 103 PHE C C 172.0 0.1 1 947 103 103 PHE HA H 4.57 0.01 1 948 103 103 PHE HB3 H 3.21 0.01 1 949 103 103 PHE HB2 H 3.52 0.01 1 950 103 103 PHE CD1 C 132.5 0.1 1 951 103 103 PHE HE1 H 7.00 0.01 1 952 103 103 PHE HD1 H 7.16 0.01 1 953 104 104 LYS H H 8.75 0.01 1 954 104 104 LYS N N 120.9 0.1 1 955 104 104 LYS CA C 54.6 0.1 1 956 104 104 LYS CB C 34.8 0.1 1 957 104 104 LYS C C 170.8 0.1 1 958 104 104 LYS HA H 5.37 0.01 1 959 104 104 LYS CE C 41.7 0.1 1 960 104 104 LYS CD C 28.7 0.1 1 961 104 104 LYS CG C 24.7 0.1 1 962 104 104 LYS HD3 H 1.9 0.01 1 963 104 104 LYS HE3 H 3.16 0.01 1 964 104 104 LYS HG3 H 1.75 0.01 1 965 104 104 LYS HB3 H 2.11 0.01 1 966 104 104 LYS HB2 H 2.11 0.01 1 967 105 105 LYS H H 8.68 0.01 1 968 105 105 LYS N N 128.1 0.1 1 969 105 105 LYS CA C 56.7 0.1 1 970 105 105 LYS CB C 32.8 0.1 1 971 105 105 LYS C C 171.5 0.1 1 972 105 105 LYS HA H 4.00 0.01 1 973 105 105 LYS CE C 41.9 0.1 1 974 105 105 LYS CD C 28.2 0.1 1 975 105 105 LYS CG C 24.0 0.1 1 976 105 105 LYS HG3 H 0.12 0.01 1 977 105 105 LYS HE3 H 2.65 0.01 1 978 105 105 LYS HD3 H 1.13 0.01 1 979 105 105 LYS HB2 H 1.5 0.01 1 980 105 105 LYS HB3 H 1.59 0.01 1 981 106 106 GLU H H 8.42 0.01 1 982 106 106 GLU N N 133.1 0.1 1 983 106 106 GLU CB C 31.3 0.1 1 984 106 106 GLU CA C 57.8 0.1 1 985 106 106 GLU HA H 4.17 0.01 1 986 106 106 GLU C C 166.8 0.1 1 987 106 106 GLU HB3 H 1.73 0.01 1 988 106 106 GLU HB2 H 1.94 0.01 1 989 106 106 GLU HG3 H 2.18 0.01 1 stop_ save_