data_6201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence specific 1H and 15N resonance assignment of domain 1 of rat CD2 with the designed calcium binding site ; _BMRB_accession_number 6201 _BMRB_flat_file_name bmr6201.str _Entry_type original _Submission_date 2004-05-07 _Accession_date 2004-05-07 _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 Yang Wei . . 2 Yang Jenny J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 912 "15N chemical shifts" 202 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-16 original author . stop_ _Original_release_date 2005-02-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Design of a Calcium-Binding Protein with Desired Structure in a Cell Adhesion Molecule ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15713084 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Wei . . 2 Wilkins A. L. . 3 Ye Y. . . 4 Liu Z. R. . 5 Li S. Y. . 6 Urbauer J. L. . 7 Hellinga H. . . 8 Kearney A. . . 9 'van der Merwe' P. A. . 10 Yang J. J. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 127 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2085 _Page_last 2093 _Year 2005 _Details . loop_ _Keyword 'calcium binding protein' CD2 'cell adhesion' 'protein design' 'resonance assignment' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ca.CD2 _Abbreviation_common Ca.CD2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CD2 with designed calcium binding site' $CD2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'calcium binding' 'cell adhesion' stop_ _Database_query_date . _Details 'CD2 with mutations of N15D and N17D' save_ ######################## # Monomeric polymers # ######################## save_CD2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ca.CD2 _Name_variant Ca.CD2 _Abbreviation_common Ca.CD2 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'calcium binding' 'cell adhesion' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; RDSGTVWGALGHGIDLDIPN FQMTDDIDEVRWERGSTLVA EFKRKMKPFLKSGAFEILAN GDLKIKNLTRDDSGTYNVTV YSTNGTRILNKALDLRILE ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ASP 3 SER 4 GLY 5 THR 6 VAL 7 TRP 8 GLY 9 ALA 10 LEU 11 GLY 12 HIS 13 GLY 14 ILE 15 ASP 16 LEU 17 ASP 18 ILE 19 PRO 20 ASN 21 PHE 22 GLN 23 MET 24 THR 25 ASP 26 ASP 27 ILE 28 ASP 29 GLU 30 VAL 31 ARG 32 TRP 33 GLU 34 ARG 35 GLY 36 SER 37 THR 38 LEU 39 VAL 40 ALA 41 GLU 42 PHE 43 LYS 44 ARG 45 LYS 46 MET 47 LYS 48 PRO 49 PHE 50 LEU 51 LYS 52 SER 53 GLY 54 ALA 55 PHE 56 GLU 57 ILE 58 LEU 59 ALA 60 ASN 61 GLY 62 ASP 63 LEU 64 LYS 65 ILE 66 LYS 67 ASN 68 LEU 69 THR 70 ARG 71 ASP 72 ASP 73 SER 74 GLY 75 THR 76 TYR 77 ASN 78 VAL 79 THR 80 VAL 81 TYR 82 SER 83 THR 84 ASN 85 GLY 86 THR 87 ARG 88 ILE 89 LEU 90 ASN 91 LYS 92 ALA 93 LEU 94 ASP 95 LEU 96 ARG 97 ILE 98 LEU 99 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4109 CD2d1 100.00 100 97.98 100.00 2.53e-63 PDB 1CDC "Cd2, N-Terminal Domain (1-99), Truncated Form" 100.00 99 96.97 100.00 2.48e-62 PDB 1HNG "Crystal Structure At 2.8 Angstroms Resolution Of A Soluble Form Of The Cell Adhesion Molecule Cd2" 100.00 176 97.98 100.00 1.71e-63 PDB 1T6W "Rational Design Of A Calcium-Binding Adhesion Protein Nmr, 20 Structures" 100.00 99 100.00 100.00 2.33e-64 EMBL CAA28757 "unnamed protein product [Rattus norvegicus]" 100.00 344 96.97 100.00 2.09e-63 GB AAH88164 "Cd2 molecule [Rattus norvegicus]" 100.00 344 97.98 100.00 4.03e-64 GB ADI96088 "Cd2 [synthetic construct]" 100.00 344 96.97 100.00 2.09e-63 GB EDL85525 "rCG51754 [Rattus norvegicus]" 100.00 344 97.98 100.00 4.03e-64 REF NP_036962 "T-cell surface antigen CD2 precursor [Rattus norvegicus]" 100.00 344 96.97 100.00 2.09e-63 SP P08921 "RecName: Full=T-cell surface antigen CD2; AltName: Full=LFA-2; AltName: Full=LFA-3 receptor; AltName: Full=OX-34 antigen; AltNa" 100.00 344 96.97 100.00 2.09e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CD2 'Norway 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 $CD2 'recombinant technology' 'E. coli' Escherichia coli . . 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 $CD2 1.0 mM '[U-95% 15N]' KCl 130 mM . CaCl2 10 mM . PIPES 20 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CD2 1.0 mM '[U-95% 15N]' KCl 130 mM . EGTA 3 mM . PIPES 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.02 pH temperature 298 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O H 1 protons ppm 4.75 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101329118 $entry_citation $entry_citation 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_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CD2 with designed calcium binding site' _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 . 5 THR H H 8.050 0.005 1 2 . 5 THR HA H 4.913 0.005 1 3 . 5 THR HB H 3.795 0.005 1 4 . 5 THR HG2 H 0.479 0.005 1 5 . 5 THR N N 119.05 0.10 1 6 . 6 VAL H H 9.036 0.005 1 7 . 6 VAL HA H 4.320 0.005 1 8 . 6 VAL HB H 1.831 0.005 1 9 . 6 VAL HG1 H 0.937 0.005 2 10 . 6 VAL HG2 H 0.912 0.005 2 11 . 6 VAL N N 128.95 0.10 1 12 . 7 TRP H H 8.534 0.005 1 13 . 7 TRP HA H 5.292 0.005 1 14 . 7 TRP HB2 H 2.986 0.005 2 15 . 7 TRP HB3 H 3.022 0.005 2 16 . 7 TRP HD1 H 7.159 0.005 1 17 . 7 TRP HE1 H 10.170 0.10 1 18 . 7 TRP HE3 H 7.321 0.005 1 19 . 7 TRP HZ2 H 7.471 0.005 1 20 . 7 TRP HZ3 H 7.083 0.005 1 21 . 7 TRP HH2 H 7.206 0.005 1 22 . 7 TRP N N 126.80 0.10 1 23 . 7 TRP NE1 N 130.45 0.10 1 24 . 8 GLY H H 8.887 0.005 1 25 . 8 GLY HA2 H 4.651 0.005 2 26 . 8 GLY HA3 H 3.266 0.005 2 27 . 8 GLY N N 109.80 0.10 1 28 . 9 ALA H H 8.324 0.005 1 29 . 9 ALA HA H 4.876 0.005 1 30 . 9 ALA HB H 1.145 0.005 1 31 . 9 ALA N N 125.30 0.10 1 32 . 10 LEU H H 8.681 0.005 1 33 . 10 LEU HA H 3.805 0.005 1 34 . 10 LEU HB2 H 1.553 0.005 2 35 . 10 LEU HB3 H 1.641 0.005 2 36 . 10 LEU HG H 1.741 0.005 1 37 . 10 LEU HD1 H 0.811 0.005 2 38 . 10 LEU HD2 H 0.967 0.005 2 39 . 10 LEU N N 123.10 0.10 1 40 . 11 GLY H H 9.363 0.005 1 41 . 11 GLY HA2 H 4.085 0.005 2 42 . 11 GLY HA3 H 3.863 0.005 2 43 . 11 GLY N N 112.65 0.10 1 44 . 12 HIS H H 7.906 0.005 1 45 . 12 HIS HA H 4.905 0.005 1 46 . 12 HIS HB2 H 3.254 0.005 2 47 . 12 HIS HB3 H 3.361 0.005 2 48 . 12 HIS HD2 H 7.098 0.005 1 49 . 12 HIS N N 119.20 0.10 1 50 . 13 GLY H H 8.597 0.005 1 51 . 13 GLY HA2 H 4.700 0.005 2 52 . 13 GLY HA3 H 3.563 0.005 2 53 . 13 GLY N N 110.20 0.10 1 54 . 14 ILE H H 8.715 0.005 1 55 . 14 ILE HA H 4.532 0.005 1 56 . 14 ILE HB H 1.836 0.005 1 57 . 14 ILE HG12 H 1.039 0.005 2 58 . 14 ILE HG13 H 1.405 0.005 2 59 . 14 ILE HG2 H 0.751 0.005 1 60 . 14 ILE HD1 H 0.881 0.005 1 61 . 14 ILE N N 119.80 0.10 1 62 . 15 ASP H H 7.730 0.005 1 63 . 15 ASP HA H 5.203 0.005 1 64 . 15 ASP HB2 H 2.272 0.005 2 65 . 15 ASP HB3 H 2.419 0.005 2 66 . 15 ASP N N 125.65 0.10 1 67 . 16 LEU H H 9.393 0.005 1 68 . 16 LEU HA H 4.257 0.005 1 69 . 16 LEU HB2 H 1.050 0.005 2 70 . 16 LEU HB3 H 1.301 0.005 2 71 . 16 LEU HG H 1.180 0.005 1 72 . 16 LEU HD1 H 0.477 0.005 2 73 . 16 LEU HD2 H 0.125 0.005 2 74 . 16 LEU N N 126.95 0.10 1 75 . 17 ASP H H 7.967 0.005 1 76 . 17 ASP HA H 4.715 0.005 1 77 . 17 ASP HB2 H 2.535 0.005 1 78 . 17 ASP HB3 H 2.535 0.005 1 79 . 17 ASP N N 121.65 0.10 1 80 . 18 ILE H H 8.220 0.005 1 81 . 18 ILE HA H 4.034 0.005 1 82 . 18 ILE HB H 1.966 0.005 1 83 . 18 ILE HG12 H 2.085 0.005 2 84 . 18 ILE HG13 H 0.697 0.005 2 85 . 18 ILE HG2 H 0.400 0.005 1 86 . 18 ILE HD1 H 0.508 0.005 1 87 . 18 ILE N N 123.60 0.10 1 88 . 19 PRO HA H 4.378 0.005 1 89 . 19 PRO HB2 H 2.295 0.005 2 90 . 19 PRO HB3 H 1.843 0.005 2 91 . 19 PRO HG2 H 2.013 0.005 1 92 . 19 PRO HG3 H 2.013 0.005 1 93 . 19 PRO HD2 H 3.267 0.005 2 94 . 19 PRO HD3 H 4.225 0.005 2 95 . 20 ASN H H 8.869 0.005 1 96 . 20 ASN HA H 4.294 0.005 1 97 . 20 ASN HB2 H 2.711 0.005 2 98 . 20 ASN HD21 H 7.615 0.005 2 99 . 20 ASN HD22 H 6.952 0.005 2 100 . 20 ASN N N 117.75 0.10 1 101 . 20 ASN ND2 N 114.00 0.10 1 102 . 21 PHE H H 7.589 0.005 1 103 . 21 PHE HA H 4.739 0.005 1 104 . 21 PHE HB2 H 2.476 0.005 2 105 . 21 PHE HB3 H 2.794 0.005 2 106 . 21 PHE HD1 H 7.215 0.005 1 107 . 21 PHE HD2 H 7.215 0.005 1 108 . 21 PHE HE1 H 7.147 0.005 1 109 . 21 PHE HE2 H 7.147 0.005 1 110 . 21 PHE HZ H 7.136 0.005 1 111 . 21 PHE N N 118.90 0.10 1 112 . 22 GLN H H 7.164 0.005 1 113 . 22 GLN HA H 4.256 0.005 1 114 . 22 GLN HB2 H 1.737 0.005 1 115 . 22 GLN HB3 H 1.737 0.005 1 116 . 22 GLN HG2 H 2.133 0.005 1 117 . 22 GLN HG3 H 2.133 0.005 1 118 . 22 GLN HE21 H 7.436 0.005 2 119 . 22 GLN HE22 H 6.768 0.005 2 120 . 22 GLN N N 127.85 0.10 1 121 . 22 GLN NE2 N 113.35 0.10 1 122 . 23 MET H H 8.350 0.005 1 123 . 23 MET HA H 4.064 0.005 1 124 . 23 MET HB2 H 1.964 0.005 1 125 . 23 MET HB3 H 1.964 0.005 1 126 . 23 MET HG2 H 2.712 0.005 2 127 . 23 MET HG3 H 2.387 0.005 2 128 . 23 MET N N 124.30 0.10 1 129 . 24 THR H H 6.844 0.005 1 130 . 24 THR HA H 4.692 0.005 1 131 . 24 THR HB H 4.511 0.005 1 132 . 24 THR HG2 H 1.074 0.005 1 133 . 24 THR N N 117.15 0.10 1 134 . 25 ASP H H 8.717 0.005 1 135 . 25 ASP HA H 4.512 0.005 1 136 . 25 ASP HB2 H 2.678 0.005 1 137 . 25 ASP HB3 H 2.678 0.005 1 138 . 25 ASP N N 121.60 0.10 1 139 . 26 ASP H H 8.184 0.005 1 140 . 26 ASP HA H 4.722 0.005 1 141 . 26 ASP HB2 H 2.724 0.005 2 142 . 26 ASP HB3 H 2.593 0.005 2 143 . 26 ASP N N 116.70 0.10 1 144 . 27 ILE H H 7.533 0.005 1 145 . 27 ILE HA H 4.162 0.005 1 146 . 27 ILE HB H 2.641 0.005 1 147 . 27 ILE HG12 H 2.023 0.005 2 148 . 27 ILE HG13 H 1.698 0.005 2 149 . 27 ILE HG2 H 0.999 0.005 1 150 . 27 ILE HD1 H 0.855 0.005 1 151 . 27 ILE N N 120.60 0.10 1 152 . 28 ASP H H 8.928 0.005 1 153 . 28 ASP HA H 4.998 0.005 1 154 . 28 ASP HB2 H 2.378 0.005 2 155 . 28 ASP HB3 H 2.287 0.005 2 156 . 28 ASP N N 128.70 0.10 1 157 . 29 GLU H H 7.743 0.005 1 158 . 29 GLU HA H 5.687 0.005 1 159 . 29 GLU HB2 H 2.085 0.005 2 160 . 29 GLU HB3 H 1.980 0.005 2 161 . 29 GLU HG2 H 2.087 0.005 1 162 . 29 GLU HG3 H 2.087 0.005 1 163 . 29 GLU N N 116.70 0.10 1 164 . 30 VAL H H 9.067 0.005 1 165 . 30 VAL HA H 4.746 0.005 1 166 . 30 VAL HB H 2.146 0.005 1 167 . 30 VAL HG1 H 0.935 0.005 2 168 . 30 VAL HG2 H 0.837 0.005 2 169 . 30 VAL N N 125.55 0.10 1 170 . 31 ARG H H 9.282 0.005 1 171 . 31 ARG HA H 5.175 0.005 1 172 . 31 ARG HB2 H 1.953 0.005 2 173 . 31 ARG HB3 H 1.858 0.005 2 174 . 31 ARG HG2 H 1.702 0.005 2 175 . 31 ARG HG3 H 1.532 0.005 2 176 . 31 ARG HD2 H 3.257 0.005 2 177 . 31 ARG HD3 H 3.104 0.005 2 178 . 31 ARG HE H 7.465 0.005 1 179 . 31 ARG N N 127.80 0.10 1 180 . 31 ARG NE N 79.10 0.005 1 181 . 32 TRP H H 9.349 0.005 1 182 . 32 TRP HA H 5.460 0.005 1 183 . 32 TRP HB2 H 3.205 0.005 2 184 . 32 TRP HB3 H 2.991 0.005 2 185 . 32 TRP HD1 H 6.834 0.005 1 186 . 32 TRP HE1 H 10.520 0.005 1 187 . 32 TRP HE3 H 7.276 0.005 1 188 . 32 TRP HZ2 H 7.365 0.005 1 189 . 32 TRP HZ3 H 6.726 0.005 1 190 . 32 TRP N N 125.55 0.10 1 191 . 32 TRP NE1 N 130.30 0.10 1 192 . 33 GLU H H 9.599 0.005 1 193 . 33 GLU HA H 5.230 0.005 1 194 . 33 GLU HB2 H 1.925 0.005 1 195 . 33 GLU HB3 H 1.925 0.005 1 196 . 33 GLU HG2 H 2.017 0.005 1 197 . 33 GLU HG3 H 2.017 0.005 1 198 . 33 GLU N N 124.10 0.10 1 199 . 34 ARG H H 8.798 0.005 1 200 . 34 ARG HA H 4.492 0.005 1 201 . 34 ARG HB2 H 1.540 0.005 2 202 . 34 ARG HB3 H 1.060 0.005 2 203 . 34 ARG HG2 H 1.059 0.005 2 204 . 34 ARG HG3 H 0.954 0.005 2 205 . 34 ARG HD2 H 2.882 0.005 2 206 . 34 ARG HD3 H 2.736 0.005 2 207 . 34 ARG N N 124.05 0.10 1 208 . 35 GLY H H 8.982 0.005 1 209 . 35 GLY HA2 H 4.032 0.005 2 210 . 35 GLY HA3 H 3.641 0.005 2 211 . 35 GLY N N 120.15 0.10 1 212 . 36 SER HA H 4.520 0.005 1 213 . 36 SER HB2 H 4.055 0.005 2 214 . 36 SER HB3 H 3.892 0.005 2 215 . 37 THR H H 8.223 0.005 1 216 . 37 THR HA H 4.361 0.005 1 217 . 37 THR HB H 4.280 0.005 1 218 . 37 THR HG2 H 1.168 0.005 1 219 . 37 THR N N 120.80 0.10 1 220 . 38 LEU H H 8.747 0.005 1 221 . 38 LEU HA H 4.353 0.005 1 222 . 38 LEU HB2 H 1.813 0.005 2 223 . 38 LEU HB3 H 1.382 0.005 2 224 . 38 LEU HG H 1.513 0.005 1 225 . 38 LEU HD1 H 0.983 0.005 2 226 . 38 LEU HD2 H 0.525 0.005 2 227 . 38 LEU N N 131.15 0.10 1 228 . 39 VAL H H 8.999 0.005 1 229 . 39 VAL HA H 4.264 0.005 1 230 . 39 VAL HB H 1.383 0.005 1 231 . 39 VAL HG1 H 0.685 0.005 2 232 . 39 VAL HG2 H 0.428 0.005 2 233 . 39 VAL N N 125.20 0.10 1 234 . 40 ALA H H 7.927 0.005 1 235 . 40 ALA HA H 5.361 0.005 1 236 . 40 ALA HB H 1.371 0.005 1 237 . 40 ALA N N 119.75 0.10 1 238 . 41 GLU H H 9.577 0.005 1 239 . 41 GLU HA H 5.591 0.005 1 240 . 41 GLU HB2 H 2.208 0.005 1 241 . 41 GLU HB3 H 2.208 0.005 1 242 . 41 GLU HG2 H 2.328 0.005 2 243 . 41 GLU HG3 H 2.148 0.005 2 244 . 41 GLU N N 122.45 0.10 1 245 . 42 PHE H H 9.465 0.005 1 246 . 42 PHE HA H 4.973 0.005 1 247 . 42 PHE HB2 H 3.194 0.005 2 248 . 42 PHE HB3 H 3.056 0.005 2 249 . 42 PHE HD1 H 7.125 0.005 1 250 . 42 PHE HD2 H 7.125 0.005 1 251 . 42 PHE HE1 H 7.281 0.005 1 252 . 42 PHE HE2 H 7.281 0.005 1 253 . 42 PHE N N 129.00 0.10 1 254 . 43 LYS H H 8.381 0.005 1 255 . 43 LYS HA H 4.904 0.005 1 256 . 43 LYS HB2 H 1.676 0.005 2 257 . 43 LYS HB3 H 1.459 0.005 2 258 . 43 LYS HG2 H 1.292 0.005 1 259 . 43 LYS HG3 H 1.292 0.005 1 260 . 43 LYS HE2 H 2.967 0.005 1 261 . 43 LYS HE3 H 2.967 0.005 1 262 . 43 LYS N N 130.10 0.10 1 263 . 44 ARG H H 8.231 0.005 1 264 . 44 ARG HA H 3.733 0.005 1 265 . 44 ARG HB2 H 2.102 0.005 2 266 . 44 ARG HB3 H 1.949 0.005 2 267 . 44 ARG HG2 H 1.853 0.005 2 268 . 44 ARG HG3 H 1.798 0.005 2 269 . 44 ARG HD2 H 3.411 0.005 2 270 . 44 ARG HD3 H 3.370 0.005 2 271 . 44 ARG N N 125.85 0.10 1 272 . 45 LYS H H 8.715 0.005 1 273 . 45 LYS HA H 3.930 0.005 1 274 . 45 LYS HB2 H 2.103 0.005 2 275 . 45 LYS HB3 H 2.058 0.005 2 276 . 45 LYS HG2 H 1.435 0.005 1 277 . 45 LYS HG3 H 1.435 0.005 1 278 . 45 LYS N N 116.90 0.10 1 279 . 46 MET H H 7.945 0.005 1 280 . 46 MET HA H 4.825 0.005 1 281 . 46 MET HB2 H 2.092 0.005 2 282 . 46 MET HB3 H 1.851 0.005 2 283 . 46 MET HG2 H 2.456 0.005 1 284 . 46 MET HG3 H 2.456 0.005 1 285 . 46 MET N N 119.15 0.10 1 286 . 47 LYS H H 8.424 0.005 1 287 . 47 LYS HA H 4.563 0.005 1 288 . 47 LYS HB2 H 1.852 0.005 1 289 . 47 LYS HB3 H 1.852 0.005 1 290 . 47 LYS HG2 H 1.610 0.005 1 291 . 47 LYS HG3 H 1.610 0.005 1 292 . 47 LYS N N 124.90 0.10 1 293 . 48 PRO HA H 4.823 0.005 1 294 . 48 PRO HB2 H 2.396 0.005 2 295 . 48 PRO HB3 H 1.850 0.005 2 296 . 48 PRO HG2 H 2.204 0.005 1 297 . 48 PRO HG3 H 2.204 0.005 1 298 . 48 PRO HD2 H 3.969 0.005 2 299 . 48 PRO HD3 H 3.753 0.005 2 300 . 49 PHE H H 8.739 0.005 1 301 . 49 PHE HA H 4.747 0.005 1 302 . 49 PHE HB2 H 3.280 0.005 2 303 . 49 PHE HB3 H 2.933 0.005 2 304 . 49 PHE HD1 H 7.037 0.005 1 305 . 49 PHE HD2 H 7.037 0.005 1 306 . 49 PHE HE1 H 7.147 0.005 1 307 . 49 PHE HE2 H 7.147 0.005 1 308 . 49 PHE HZ H 7.259 0.005 1 309 . 49 PHE N N 123.25 0.10 1 310 . 50 LEU H H 7.645 0.005 1 311 . 50 LEU HA H 4.614 0.005 1 312 . 50 LEU HB2 H 1.541 0.005 2 313 . 50 LEU HB3 H 1.518 0.005 2 314 . 50 LEU HG H 1.619 0.005 1 315 . 50 LEU HD1 H 1.059 0.005 2 316 . 50 LEU HD2 H 0.958 0.005 2 317 . 50 LEU N N 128.25 0.10 1 318 . 51 LYS H H 8.468 0.005 1 319 . 51 LYS HA H 3.794 0.005 1 320 . 51 LYS HB2 H 2.256 0.005 2 321 . 51 LYS HB3 H 1.837 0.005 2 322 . 51 LYS N N 123.25 0.10 1 323 . 52 SER H H 7.688 0.005 1 324 . 52 SER HA H 4.643 0.005 1 325 . 52 SER HB2 H 3.987 0.005 1 326 . 52 SER HB3 H 3.987 0.005 1 327 . 52 SER N N 109.75 0.10 1 328 . 53 GLY H H 8.635 0.005 1 329 . 53 GLY HA2 H 4.292 0.005 2 330 . 53 GLY HA3 H 3.797 0.005 2 331 . 54 ALA H H 8.023 0.005 1 332 . 54 ALA HA H 4.059 0.005 1 333 . 54 ALA HB H 0.877 0.005 1 334 . 54 ALA N N 122.70 0.10 1 335 . 55 PHE H H 7.222 0.005 1 336 . 55 PHE HA H 5.461 0.005 1 337 . 55 PHE HB2 H 2.982 0.005 2 338 . 55 PHE HB3 H 2.784 0.005 2 339 . 55 PHE HD1 H 7.131 0.005 1 340 . 55 PHE HD2 H 7.131 0.005 1 341 . 55 PHE HE1 H 7.278 0.005 1 342 . 55 PHE HE2 H 7.278 0.005 1 343 . 55 PHE HZ H 7.481 0.005 1 344 . 55 PHE N N 115.65 0.10 1 345 . 56 GLU H H 8.837 0.005 1 346 . 56 GLU HA H 4.482 0.005 1 347 . 56 GLU HB2 H 1.855 0.005 2 348 . 56 GLU HB3 H 1.780 0.005 2 349 . 56 GLU N N 119.75 0.10 1 350 . 57 ILE H H 8.554 0.005 1 351 . 57 ILE HA H 5.010 0.005 1 352 . 57 ILE HB H 1.597 0.005 1 353 . 57 ILE HG12 H 1.679 0.005 2 354 . 57 ILE HG2 H 1.084 0.005 1 355 . 57 ILE HD1 H 1.051 0.005 1 356 . 57 ILE N N 124.20 0.10 1 357 . 58 LEU H H 8.969 0.005 1 358 . 58 LEU HA H 4.486 0.005 1 359 . 58 LEU HB2 H 2.008 0.005 2 360 . 58 LEU HB3 H 1.695 0.005 2 361 . 58 LEU HG H 1.557 0.005 1 362 . 58 LEU HD1 H 0.846 0.005 2 363 . 58 LEU HD2 H 0.758 0.005 2 364 . 58 LEU N N 130.10 0.10 1 365 . 59 ALA H H 8.434 0.005 1 366 . 59 ALA HA H 3.994 0.005 1 367 . 59 ALA HB H 1.440 0.005 1 368 . 59 ALA N N 123.20 0.10 1 369 . 60 ASN H H 7.679 0.005 1 370 . 60 ASN HA H 4.545 0.005 1 371 . 60 ASN HB2 H 3.197 0.005 2 372 . 60 ASN HB3 H 2.829 0.005 2 373 . 60 ASN HD21 H 7.353 0.005 2 374 . 60 ASN HD22 H 6.626 0.005 2 375 . 60 ASN N N 113.05 0.10 1 376 . 60 ASN ND2 N 110.90 0.10 1 377 . 61 GLY H H 8.160 0.005 1 378 . 61 GLY HA2 H 4.293 0.005 2 379 . 61 GLY HA3 H 3.235 0.005 2 380 . 61 GLY N N 108.60 0.10 1 381 . 62 ASP H H 7.780 0.005 1 382 . 62 ASP HA H 4.705 0.005 1 383 . 62 ASP HB2 H 2.652 0.005 2 384 . 62 ASP HB3 H 2.534 0.005 2 385 . 62 ASP N N 120.00 0.10 1 386 . 63 LEU H H 7.397 0.005 1 387 . 63 LEU HA H 4.390 0.005 1 388 . 63 LEU HB2 H 0.299 0.005 2 389 . 63 LEU HB3 H -1.129 0.005 2 390 . 63 LEU HG H 0.908 0.005 1 391 . 63 LEU HD1 H 0.426 0.005 2 392 . 63 LEU HD2 H 0.130 0.005 2 393 . 63 LEU N N 122.05 0.10 1 394 . 64 LYS H H 9.046 0.005 1 395 . 64 LYS HA H 5.055 0.005 1 396 . 64 LYS HB2 H 1.591 0.005 2 397 . 64 LYS HB3 H 1.403 0.005 2 398 . 64 LYS HG2 H 1.290 0.005 2 399 . 64 LYS HG3 H 0.857 0.005 2 400 . 64 LYS HD2 H 1.502 0.005 1 401 . 64 LYS HD3 H 1.502 0.005 1 402 . 64 LYS N N 128.50 0.10 1 403 . 65 ILE H H 8.648 0.005 1 404 . 65 ILE HA H 4.267 0.005 1 405 . 65 ILE HB H 1.627 0.005 1 406 . 65 ILE HG12 H 1.305 0.005 2 407 . 65 ILE HG13 H 0.831 0.005 2 408 . 65 ILE HG2 H 0.552 0.005 1 409 . 65 ILE HD1 H 0.516 0.005 1 410 . 65 ILE N N 127.30 0.10 1 411 . 66 LYS H H 7.940 0.005 1 412 . 66 LYS HA H 3.753 0.005 1 413 . 66 LYS HB2 H 1.717 0.005 2 414 . 66 LYS HB3 H 1.452 0.005 2 415 . 66 LYS HG2 H 1.230 0.005 2 416 . 66 LYS HG3 H 1.127 0.005 2 417 . 66 LYS HD2 H 1.680 0.005 1 418 . 66 LYS HD3 H 1.680 0.005 1 419 . 66 LYS N N 125.95 0.10 1 420 . 67 ASN H H 8.436 0.005 1 421 . 67 ASN HA H 3.967 0.005 1 422 . 67 ASN HB2 H 2.559 0.005 2 423 . 67 ASN HB3 H 2.309 0.005 2 424 . 67 ASN HD21 H 7.245 0.005 2 425 . 67 ASN HD22 H 6.559 0.005 2 426 . 67 ASN N N 117.50 0.10 1 427 . 67 ASN ND2 N 111.90 0.10 1 428 . 68 LEU H H 8.100 0.005 1 429 . 68 LEU HA H 4.075 0.005 1 430 . 68 LEU HB2 H 1.740 0.005 2 431 . 68 LEU HB3 H 1.682 0.005 2 432 . 68 LEU HG H 1.592 0.005 1 433 . 68 LEU HD1 H 0.821 0.005 2 434 . 68 LEU HD2 H 0.711 0.005 2 435 . 68 LEU N N 124.25 0.10 1 436 . 69 THR H H 9.282 0.005 1 437 . 69 THR HA H 4.779 0.005 1 438 . 69 THR HB H 4.479 0.005 1 439 . 69 THR HG2 H 1.262 0.005 1 440 . 69 THR N N 118.90 0.10 1 441 . 70 ARG H H 8.995 0.005 1 442 . 70 ARG HA H 3.870 0.005 1 443 . 70 ARG HB2 H 1.859 0.005 1 444 . 70 ARG HB3 H 1.859 0.005 1 445 . 70 ARG HG2 H 1.840 0.005 2 446 . 70 ARG HG3 H 1.687 0.005 2 447 . 70 ARG N N 121.15 0.10 1 448 . 71 ASP H H 7.849 0.005 1 449 . 71 ASP HA H 4.539 0.005 1 450 . 71 ASP HB2 H 2.743 0.005 2 451 . 71 ASP HB3 H 2.454 0.005 2 452 . 71 ASP N N 117.55 0.10 1 453 . 72 ASP H H 7.621 0.005 1 454 . 72 ASP HA H 4.811 0.005 1 455 . 72 ASP HB2 H 2.880 0.005 2 456 . 72 ASP HB3 H 2.723 0.005 2 457 . 72 ASP N N 116.70 0.10 1 458 . 73 SER H H 7.435 0.005 1 459 . 73 SER HA H 4.217 0.005 1 460 . 73 SER HB2 H 4.157 0.005 2 461 . 73 SER HB3 H 3.904 0.005 2 462 . 73 SER N N 115.55 0.10 1 463 . 74 GLY H H 8.754 0.005 1 464 . 74 GLY HA2 H 4.489 0.005 2 465 . 74 GLY HA3 H 4.143 0.005 2 466 . 74 GLY N N 111.50 0.10 1 467 . 75 THR H H 8.369 0.005 1 468 . 75 THR HA H 5.180 0.005 1 469 . 75 THR HB H 3.887 0.005 1 470 . 75 THR HG2 H 1.176 0.005 1 471 . 75 THR N N 118.05 0.10 1 472 . 76 TYR H H 9.942 0.005 1 473 . 76 TYR HA H 5.212 0.005 1 474 . 76 TYR HB2 H 3.167 0.005 2 475 . 76 TYR HB3 H 3.020 0.005 2 476 . 76 TYR HD1 H 7.058 0.005 1 477 . 76 TYR HD2 H 7.058 0.005 1 478 . 76 TYR HE1 H 6.680 0.005 1 479 . 76 TYR HE2 H 6.680 0.005 1 480 . 76 TYR HH H 9.964 0.005 1 481 . 76 TYR N N 130.55 0.10 1 482 . 77 ASN H H 9.632 0.005 1 483 . 77 ASN HA H 5.605 0.005 1 484 . 77 ASN HB2 H 2.598 0.005 2 485 . 77 ASN HB3 H 2.544 0.005 2 486 . 77 ASN HD21 H 7.266 0.005 2 487 . 77 ASN HD22 H 6.865 0.005 2 488 . 77 ASN N N 122.05 0.10 1 489 . 77 ASN ND2 N 113.95 0.10 1 490 . 78 VAL H H 9.141 0.005 1 491 . 78 VAL HA H 5.065 0.005 1 492 . 78 VAL HB H -0.379 0.005 1 493 . 78 VAL HG1 H 0.264 0.005 2 494 . 78 VAL HG2 H -0.378 0.005 2 495 . 78 VAL N N 126.60 0.10 1 496 . 79 THR H H 8.401 0.005 1 497 . 79 THR HA H 4.880 0.005 1 498 . 79 THR HB H 3.658 0.005 1 499 . 79 THR HG2 H 0.997 0.005 1 500 . 79 THR N N 121.95 0.10 1 501 . 80 VAL H H 7.783 0.005 1 502 . 80 VAL HA H 4.996 0.005 1 503 . 80 VAL HB H 1.585 0.005 1 504 . 80 VAL HG1 H 1.080 0.005 2 505 . 80 VAL HG2 H 0.387 0.005 2 506 . 80 VAL N N 124.20 0.10 1 507 . 81 TYR H H 9.260 0.005 1 508 . 81 TYR HA H 5.594 0.005 1 509 . 81 TYR HB2 H 3.011 0.005 2 510 . 81 TYR HB3 H 2.889 0.005 2 511 . 81 TYR HD1 H 6.845 0.005 1 512 . 81 TYR HD2 H 6.845 0.005 1 513 . 81 TYR HE1 H 6.656 0.005 1 514 . 81 TYR HE2 H 6.656 0.005 1 515 . 81 TYR N N 125.75 0.10 1 516 . 82 SER H H 9.282 0.005 1 517 . 82 SER HA H 5.358 0.005 1 518 . 82 SER HB2 H 4.482 0.005 2 519 . 82 SER HB3 H 3.932 0.005 2 520 . 82 SER N N 119.40 0.10 1 521 . 83 THR H H 8.759 0.005 1 522 . 83 THR HA H 3.985 0.005 1 523 . 83 THR HB H 4.344 0.005 1 524 . 83 THR HG2 H 1.295 0.005 1 525 . 83 THR N N 116.75 0.10 1 526 . 84 ASN H H 8.335 0.005 1 527 . 84 ASN HA H 4.824 0.005 1 528 . 84 ASN HD21 H 7.654 0.005 2 529 . 84 ASN HD22 H 6.938 0.005 2 530 . 84 ASN N N 117.40 0.10 1 531 . 84 ASN ND2 N 112.65 0.10 1 532 . 85 GLY H H 8.252 0.005 1 533 . 85 GLY HA2 H 4.321 0.005 2 534 . 85 GLY HA3 H 3.789 0.005 2 535 . 85 GLY N N 108.85 0.10 1 536 . 86 THR H H 7.740 0.005 1 537 . 86 THR HA H 4.188 0.005 1 538 . 86 THR HB H 4.176 0.005 1 539 . 86 THR HG2 H 1.151 0.005 1 540 . 86 THR N N 117.75 0.10 1 541 . 87 ARG H H 8.985 0.005 1 542 . 87 ARG HA H 4.114 0.005 1 543 . 87 ARG HB2 H 1.582 0.005 1 544 . 87 ARG HB3 H 1.582 0.005 1 545 . 87 ARG HG2 H 1.051 0.005 2 546 . 87 ARG HG3 H 0.995 0.005 2 547 . 87 ARG HD2 H 3.070 0.005 1 548 . 87 ARG HD3 H 3.070 0.005 1 549 . 87 ARG N N 128.85 0.10 1 550 . 88 ILE H H 8.674 0.005 1 551 . 88 ILE HA H 4.181 0.005 1 552 . 88 ILE HB H 1.798 0.005 1 553 . 88 ILE HG12 H 1.141 0.005 2 554 . 88 ILE HG2 H 0.949 0.005 1 555 . 88 ILE N N 128.05 0.10 1 556 . 89 LEU H H 7.201 0.005 1 557 . 89 LEU HA H 4.476 0.005 1 558 . 89 LEU HB2 H 1.467 0.005 2 559 . 89 LEU HB3 H 1.398 0.005 2 560 . 89 LEU HD1 H 0.706 0.005 2 561 . 89 LEU HD2 H 0.549 0.005 2 562 . 89 LEU N N 119.30 0.10 1 563 . 90 ASN H H 8.397 0.005 1 564 . 90 ASN HA H 5.395 0.005 1 565 . 90 ASN HB2 H 2.566 0.005 2 566 . 90 ASN HB3 H 2.455 0.005 2 567 . 90 ASN HD21 H 7.214 0.005 2 568 . 90 ASN HD22 H 6.835 0.005 2 569 . 90 ASN N N 122.80 0.10 1 570 . 90 ASN ND2 N 113.00 0.10 1 571 . 91 LYS H H 8.679 0.005 1 572 . 91 LYS HA H 4.729 0.005 1 573 . 91 LYS HB2 H 1.680 0.005 2 574 . 91 LYS HB3 H 1.403 0.005 2 575 . 91 LYS HG2 H 1.301 0.005 1 576 . 91 LYS HG3 H 1.301 0.005 1 577 . 91 LYS N N 125.10 0.10 1 578 . 92 ALA H H 8.278 0.005 1 579 . 92 ALA HA H 5.478 0.005 1 580 . 92 ALA HB H 1.294 0.005 1 581 . 92 ALA N N 125.80 0.10 1 582 . 93 LEU H H 9.455 0.005 1 583 . 93 LEU HA H 4.903 0.005 1 584 . 93 LEU HB2 H 1.770 0.005 2 585 . 93 LEU HB3 H 1.528 0.005 2 586 . 93 LEU HG H 1.736 0.005 1 587 . 93 LEU HD1 H 1.027 0.005 2 588 . 93 LEU HD2 H 0.991 0.005 2 589 . 93 LEU N N 124.75 0.10 1 590 . 94 ASP H H 8.715 0.005 1 591 . 94 ASP HA H 5.092 0.005 1 592 . 94 ASP HB2 H 2.700 0.005 2 593 . 94 ASP HB3 H 2.529 0.005 2 594 . 94 ASP N N 124.60 0.10 1 595 . 95 LEU H H 8.999 0.005 1 596 . 95 LEU HA H 4.998 0.005 1 597 . 95 LEU HB2 H 2.353 0.005 2 598 . 95 LEU HB3 H 1.160 0.005 2 599 . 95 LEU HG H 1.284 0.005 1 600 . 95 LEU HD1 H 0.758 0.005 2 601 . 95 LEU HD2 H 0.706 0.005 2 602 . 95 LEU N N 128.55 0.10 1 603 . 96 ARG H H 8.909 0.005 1 604 . 96 ARG HA H 4.494 0.005 1 605 . 96 ARG HB2 H 1.139 0.005 2 606 . 96 ARG HB3 H 0.159 0.005 2 607 . 96 ARG HG2 H 1.171 0.005 2 608 . 96 ARG HG3 H 0.932 0.005 2 609 . 96 ARG HD2 H 2.728 0.005 2 610 . 96 ARG HD3 H 2.652 0.005 2 611 . 96 ARG N N 129.70 0.10 1 612 . 97 ILE H H 8.398 0.005 1 613 . 97 ILE HA H 4.703 0.005 1 614 . 97 ILE HB H 1.954 0.005 1 615 . 97 ILE HG12 H 1.304 0.005 1 616 . 97 ILE HG13 H 1.304 0.005 1 617 . 97 ILE HG2 H 0.876 0.005 1 618 . 97 ILE HD1 H 0.701 0.005 1 619 . 97 ILE N N 121.05 0.10 1 620 . 98 LEU H H 8.858 0.005 1 621 . 98 LEU HA H 4.502 0.005 1 622 . 98 LEU HB2 H 1.671 0.005 2 623 . 98 LEU HB3 H 1.595 0.005 2 624 . 98 LEU HG H 1.676 0.005 1 625 . 98 LEU HD1 H 0.762 0.005 1 626 . 98 LEU HD2 H 0.762 0.005 1 627 . 98 LEU N N 130.85 0.10 1 628 . 99 GLU H H 8.112 0.005 1 629 . 99 GLU HA H 4.232 0.005 1 630 . 99 GLU HB2 H 2.095 0.005 2 631 . 99 GLU HB3 H 1.942 0.005 2 632 . 99 GLU HG2 H 2.267 0.005 1 633 . 99 GLU HG3 H 2.267 0.005 1 634 . 99 GLU N N 130.10 0.10 1 stop_ save_ save_shift_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CD2 with designed calcium binding site' _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 . 5 THR H H 8.041 0.005 1 2 . 5 THR HA H 4.924 0.005 1 3 . 5 THR HB H 3.795 0.005 1 4 . 5 THR HG2 H 0.489 0.005 1 5 . 5 THR N N 119.00 0.10 1 6 . 6 VAL H H 9.031 0.005 1 7 . 6 VAL HA H 4.316 0.005 1 8 . 6 VAL HB H 1.828 0.005 1 9 . 6 VAL HG1 H 0.935 0.005 2 10 . 6 VAL HG2 H 0.914 0.005 2 11 . 6 VAL N N 128.90 0.10 1 12 . 7 TRP H H 8.534 0.005 1 13 . 7 TRP HA H 5.288 0.005 1 14 . 7 TRP HB2 H 3.005 0.005 2 15 . 7 TRP HD1 H 7.161 0.005 1 16 . 7 TRP HE1 H 10.180 0.10 1 17 . 7 TRP HE3 H 7.332 0.005 1 18 . 7 TRP HZ2 H 7.473 0.005 1 19 . 7 TRP HZ3 H 7.093 0.005 1 20 . 7 TRP HH2 H 7.213 0.005 1 21 . 7 TRP N N 126.80 0.10 1 22 . 7 TRP NE1 N 130.45 0.10 1 23 . 8 GLY H H 8.883 0.005 1 24 . 8 GLY HA2 H 4.646 0.005 2 25 . 8 GLY HA3 H 3.277 0.005 2 26 . 8 GLY N N 109.80 0.10 1 27 . 9 ALA H H 8.323 0.005 1 28 . 9 ALA HA H 4.879 0.005 1 29 . 9 ALA HB H 1.155 0.005 1 30 . 9 ALA N N 125.25 0.10 1 31 . 10 LEU H H 8.677 0.005 1 32 . 10 LEU HA H 3.803 0.005 1 33 . 10 LEU N N 123.10 0.10 1 34 . 11 GLY H H 9.352 0.005 1 35 . 11 GLY HA2 H 4.083 0.005 2 36 . 11 GLY HA3 H 3.861 0.005 2 37 . 11 GLY N N 112.65 0.10 1 38 . 12 HIS H H 7.906 0.005 1 39 . 12 HIS HA H 4.904 0.005 1 40 . 12 HIS HB2 H 3.249 0.005 2 41 . 12 HIS HB3 H 3.352 0.005 2 42 . 12 HIS HD2 H 7.058 0.005 1 43 . 12 HIS HE1 H 8.114 0.005 1 44 . 12 HIS N N 119.20 0.10 1 45 . 13 GLY H H 8.593 0.005 1 46 . 13 GLY HA2 H 4.703 0.005 2 47 . 13 GLY HA3 H 3.561 0.005 2 48 . 13 GLY N N 110.20 0.10 1 49 . 14 ILE H H 8.710 0.005 1 50 . 14 ILE HA H 4.527 0.005 1 51 . 14 ILE HB H 1.838 0.005 1 52 . 14 ILE HG2 H 0.755 0.005 1 53 . 14 ILE N N 119.75 0.10 1 54 . 15 ASP H H 7.728 0.005 1 55 . 15 ASP HA H 5.196 0.005 1 56 . 15 ASP HB2 H 2.281 0.005 2 57 . 15 ASP HB3 H 2.438 0.005 2 58 . 15 ASP N N 125.85 0.10 1 59 . 16 LEU H H 9.393 0.005 1 60 . 16 LEU HA H 4.249 0.005 1 61 . 16 LEU HB3 H 1.290 0.005 2 62 . 16 LEU N N 127.10 0.10 1 63 . 17 ASP H H 8.043 0.005 1 64 . 17 ASP HA H 4.784 0.005 1 65 . 17 ASP HB2 H 2.532 0.005 1 66 . 17 ASP HB3 H 2.532 0.005 1 67 . 17 ASP N N 120.85 0.10 1 68 . 18 ILE H H 8.149 0.005 1 69 . 18 ILE N N 122.55 0.10 1 70 . 20 ASN H H 8.883 0.005 1 71 . 20 ASN HA H 4.290 0.005 1 72 . 20 ASN HB2 H 2.753 0.005 2 73 . 20 ASN HD21 H 7.607 0.005 2 74 . 20 ASN HD22 H 6.958 0.005 2 75 . 20 ASN N N 117.65 0.10 1 76 . 20 ASN ND2 N 113.90 0.10 1 77 . 21 PHE H H 7.615 0.005 1 78 . 21 PHE HA H 4.732 0.005 1 79 . 21 PHE HB3 H 2.785 0.005 2 80 . 21 PHE HD1 H 7.216 0.005 1 81 . 21 PHE HD2 H 7.216 0.005 1 82 . 21 PHE HZ H 7.090 0.005 1 83 . 21 PHE N N 119.30 0.10 1 84 . 22 GLN H H 7.045 0.005 1 85 . 22 GLN HA H 4.261 0.005 1 86 . 22 GLN HB2 H 1.738 0.005 1 87 . 22 GLN HB3 H 1.738 0.005 1 88 . 22 GLN HG2 H 2.135 0.005 1 89 . 22 GLN HG3 H 2.135 0.005 1 90 . 22 GLN HE21 H 7.447 0.005 2 91 . 22 GLN HE22 H 6.767 0.005 2 92 . 22 GLN N N 127.10 0.10 1 93 . 22 GLN NE2 N 113.40 0.10 1 94 . 23 MET H H 8.379 0.005 1 95 . 23 MET HA H 4.064 0.005 1 96 . 23 MET N N 124.60 0.10 1 97 . 24 THR H H 6.845 0.005 1 98 . 24 THR HA H 4.694 0.005 1 99 . 24 THR HB H 4.525 0.005 1 100 . 24 THR N N 117.35 0.10 1 101 . 25 ASP H H 8.711 0.005 1 102 . 25 ASP HA H 4.512 0.005 1 103 . 25 ASP N N 121.70 0.10 1 104 . 26 ASP H H 8.168 0.005 1 105 . 26 ASP HA H 4.718 0.005 1 106 . 26 ASP HB2 H 2.729 0.005 2 107 . 26 ASP HB3 H 2.601 0.005 2 108 . 26 ASP N N 116.75 0.10 1 109 . 27 ILE H H 7.530 0.005 1 110 . 27 ILE HA H 4.160 0.005 1 111 . 27 ILE HB H 2.667 0.005 1 112 . 27 ILE HG2 H 1.010 0.005 1 113 . 27 ILE N N 120.60 0.10 1 114 . 28 ASP H H 8.932 0.005 1 115 . 28 ASP HA H 4.998 0.005 1 116 . 28 ASP HB2 H 2.392 0.005 2 117 . 28 ASP HB3 H 2.291 0.005 2 118 . 28 ASP N N 128.75 0.10 1 119 . 29 GLU H H 7.745 0.005 1 120 . 29 GLU HA H 5.684 0.005 1 121 . 29 GLU HB2 H 2.089 0.005 2 122 . 29 GLU HB3 H 1.990 0.005 2 123 . 29 GLU HG2 H 2.087 0.005 1 124 . 29 GLU HG3 H 2.087 0.005 1 125 . 29 GLU N N 116.75 0.10 1 126 . 30 VAL H H 9.063 0.005 1 127 . 30 VAL HA H 4.735 0.005 1 128 . 30 VAL HB H 2.161 0.005 1 129 . 30 VAL HG2 H 0.846 0.005 2 130 . 30 VAL N N 125.65 0.10 1 131 . 31 ARG H H 9.275 0.005 1 132 . 31 ARG HA H 5.172 0.005 1 133 . 31 ARG HB2 H 1.950 0.005 2 134 . 31 ARG HB3 H 1.894 0.005 2 135 . 31 ARG HG2 H 1.717 0.005 2 136 . 31 ARG HG3 H 1.536 0.005 2 137 . 31 ARG HD2 H 3.260 0.005 2 138 . 31 ARG HD3 H 3.116 0.005 2 139 . 31 ARG HE H 7.489 0.005 1 140 . 31 ARG N N 127.70 0.10 1 141 . 31 ARG NE N 79.10 0.005 1 142 . 32 TRP H H 9.337 0.005 1 143 . 32 TRP HA H 5.457 0.005 1 144 . 32 TRP HD1 H 6.837 0.005 1 145 . 32 TRP HE1 H 10.560 0.005 1 146 . 32 TRP HZ2 H 7.351 0.005 1 147 . 32 TRP HZ3 H 6.732 0.005 1 148 . 32 TRP N N 125.50 0.10 1 149 . 32 TRP NE1 N 130.50 0.10 1 150 . 33 GLU H H 9.595 0.005 1 151 . 33 GLU HA H 5.229 0.005 1 152 . 33 GLU HB2 H 1.939 0.005 1 153 . 33 GLU HB3 H 1.939 0.005 1 154 . 33 GLU HG2 H 2.056 0.005 1 155 . 33 GLU HG3 H 2.056 0.005 1 156 . 33 GLU N N 124.10 0.10 1 157 . 34 ARG H H 8.793 0.005 1 158 . 34 ARG HA H 4.496 0.005 1 159 . 34 ARG HB2 H 1.541 0.005 2 160 . 34 ARG HB3 H 1.058 0.005 2 161 . 34 ARG HG2 H 1.059 0.005 2 162 . 34 ARG N N 124.00 0.10 1 163 . 35 GLY H H 8.985 0.005 1 164 . 35 GLY HA2 H 4.035 0.005 2 165 . 35 GLY HA3 H 3.641 0.005 2 166 . 35 GLY N N 120.15 0.10 1 167 . 36 SER HA H 4.513 0.005 1 168 . 37 THR H H 8.213 0.005 1 169 . 37 THR HA H 4.359 0.005 1 170 . 37 THR HB H 4.279 0.005 1 171 . 37 THR HG2 H 1.171 0.005 1 172 . 37 THR N N 120.75 0.10 1 173 . 38 LEU H H 8.748 0.005 1 174 . 38 LEU HA H 4.355 0.005 1 175 . 38 LEU N N 131.20 0.10 1 176 . 39 VAL H H 8.999 0.005 1 177 . 39 VAL HA H 4.257 0.005 1 178 . 39 VAL HB H 1.417 0.005 1 179 . 39 VAL HG1 H 0.700 0.005 2 180 . 39 VAL HG2 H 0.427 0.005 2 181 . 39 VAL N N 125.30 0.10 1 182 . 40 ALA H H 7.920 0.005 1 183 . 40 ALA HA H 5.355 0.005 1 184 . 40 ALA HB H 1.381 0.005 1 185 . 40 ALA N N 119.75 0.10 1 186 . 41 GLU H H 9.570 0.005 1 187 . 41 GLU HA H 5.587 0.005 1 188 . 41 GLU HB2 H 2.223 0.005 1 189 . 41 GLU HB3 H 2.223 0.005 1 190 . 41 GLU HG2 H 2.328 0.005 2 191 . 41 GLU HG3 H 2.141 0.005 2 192 . 41 GLU N N 122.40 0.10 1 193 . 42 PHE H H 9.462 0.005 1 194 . 42 PHE HA H 4.970 0.005 1 195 . 42 PHE HB2 H 3.198 0.005 2 196 . 42 PHE HB3 H 3.072 0.005 2 197 . 42 PHE HD1 H 7.134 0.005 1 198 . 42 PHE HD2 H 7.134 0.005 1 199 . 42 PHE HE1 H 7.290 0.005 1 200 . 42 PHE HE2 H 7.290 0.005 1 201 . 42 PHE N N 128.95 0.10 1 202 . 43 LYS H H 8.374 0.005 1 203 . 43 LYS HA H 4.902 0.005 1 204 . 43 LYS HB2 H 1.681 0.005 2 205 . 43 LYS HB3 H 1.477 0.005 2 206 . 43 LYS HG2 H 1.313 0.005 1 207 . 43 LYS HG3 H 1.313 0.005 1 208 . 43 LYS N N 130.10 0.10 1 209 . 44 ARG H H 8.232 0.005 1 210 . 44 ARG HA H 3.731 0.005 1 211 . 44 ARG N N 125.90 0.10 1 212 . 45 LYS H H 8.711 0.005 1 213 . 45 LYS HA H 3.932 0.005 1 214 . 45 LYS N N 116.85 0.10 1 215 . 46 MET H H 7.943 0.005 1 216 . 46 MET HA H 4.825 0.005 1 217 . 46 MET HB2 H 2.107 0.005 2 218 . 46 MET HB3 H 1.855 0.005 2 219 . 46 MET HG2 H 2.457 0.005 1 220 . 46 MET HG3 H 2.457 0.005 1 221 . 46 MET N N 119.20 0.10 1 222 . 47 LYS H H 8.418 0.005 1 223 . 47 LYS HA H 4.573 0.005 1 224 . 47 LYS HB2 H 1.855 0.005 1 225 . 47 LYS HB3 H 1.855 0.005 1 226 . 47 LYS HG2 H 1.610 0.005 1 227 . 47 LYS HG3 H 1.610 0.005 1 228 . 47 LYS N N 124.85 0.10 1 229 . 49 PHE H H 8.749 0.005 1 230 . 49 PHE HA H 4.754 0.005 1 231 . 49 PHE HB2 H 3.288 0.005 2 232 . 49 PHE HB3 H 2.952 0.005 2 233 . 49 PHE HD1 H 7.048 0.005 1 234 . 49 PHE HD2 H 7.048 0.005 1 235 . 49 PHE HE1 H 7.181 0.005 1 236 . 49 PHE HE2 H 7.181 0.005 1 237 . 49 PHE HZ H 7.263 0.005 1 238 . 49 PHE N N 123.25 0.10 1 239 . 50 LEU H H 7.642 0.005 1 240 . 50 LEU HA H 4.619 0.005 1 241 . 50 LEU HB2 H 1.541 0.005 2 242 . 50 LEU HB3 H 1.506 0.005 2 243 . 50 LEU N N 128.25 0.10 1 244 . 51 LYS H H 8.468 0.005 1 245 . 51 LYS HA H 3.798 0.005 1 246 . 51 LYS N N 123.25 0.10 1 247 . 52 SER H H 7.684 0.005 1 248 . 52 SER HA H 4.647 0.005 1 249 . 52 SER HB2 H 3.991 0.005 1 250 . 52 SER HB3 H 3.991 0.005 1 251 . 52 SER N N 109.70 0.10 1 252 . 53 GLY H H 8.645 0.005 1 253 . 53 GLY HA2 H 4.274 0.005 2 254 . 54 ALA H H 8.032 0.005 1 255 . 54 ALA HA H 4.063 0.005 1 256 . 54 ALA HB H 0.896 0.005 1 257 . 54 ALA N N 122.70 0.10 1 258 . 55 PHE H H 7.222 0.005 1 259 . 55 PHE HA H 5.480 0.005 1 260 . 55 PHE HB2 H 2.993 0.005 2 261 . 55 PHE HB3 H 2.779 0.005 2 262 . 55 PHE HD1 H 7.141 0.005 1 263 . 55 PHE HD2 H 7.141 0.005 1 264 . 55 PHE HE1 H 7.282 0.005 1 265 . 55 PHE HE2 H 7.282 0.005 1 266 . 55 PHE HZ H 7.488 0.005 1 267 . 55 PHE N N 115.70 0.10 1 268 . 56 GLU H H 8.839 0.005 1 269 . 56 GLU HA H 4.487 0.005 1 270 . 56 GLU HB2 H 1.864 0.005 2 271 . 56 GLU HB3 H 1.784 0.005 2 272 . 56 GLU N N 119.75 0.10 1 273 . 57 ILE H H 8.542 0.005 1 274 . 57 ILE HA H 5.065 0.005 1 275 . 57 ILE HB H 1.604 0.005 1 276 . 57 ILE HG2 H 1.088 0.005 1 277 . 57 ILE N N 124.00 0.10 1 278 . 58 LEU H H 9.011 0.005 1 279 . 58 LEU HA H 4.501 0.005 1 280 . 58 LEU HB2 H 2.026 0.005 2 281 . 58 LEU N N 130.10 0.10 1 282 . 59 ALA H H 8.420 0.005 1 283 . 59 ALA HA H 3.996 0.005 1 284 . 59 ALA N N 123.20 0.10 1 285 . 60 ASN H H 7.728 0.005 1 286 . 60 ASN HA H 4.556 0.005 1 287 . 60 ASN HB2 H 3.242 0.005 2 288 . 60 ASN HB3 H 2.848 0.005 2 289 . 60 ASN HD21 H 7.368 0.005 2 290 . 60 ASN HD22 H 6.632 0.005 2 291 . 60 ASN N N 113.20 0.10 1 292 . 60 ASN ND2 N 110.85 0.10 1 293 . 61 GLY H H 8.143 0.005 1 294 . 61 GLY HA2 H 4.303 0.005 2 295 . 61 GLY N N 108.30 0.10 1 296 . 62 ASP H H 7.822 0.005 1 297 . 62 ASP HA H 4.689 0.005 1 298 . 62 ASP HB2 H 2.615 0.005 1 299 . 62 ASP HB3 H 2.615 0.005 1 300 . 62 ASP N N 119.85 0.10 1 301 . 63 LEU H H 7.558 0.005 1 302 . 63 LEU HA H 4.404 0.005 1 303 . 63 LEU HB2 H 0.335 0.005 2 304 . 63 LEU HB3 H -1.133 0.005 2 305 . 63 LEU N N 122.15 0.10 1 306 . 64 LYS H H 9.041 0.005 1 307 . 64 LYS HA H 5.059 0.005 1 308 . 64 LYS N N 128.45 0.10 1 309 . 65 ILE H H 8.655 0.005 1 310 . 65 ILE HA H 4.278 0.005 1 311 . 65 ILE HB H 1.656 0.005 1 312 . 65 ILE HG2 H 0.561 0.005 1 313 . 65 ILE N N 127.35 0.10 1 314 . 66 LYS H H 7.948 0.005 1 315 . 66 LYS HA H 3.766 0.005 1 316 . 66 LYS N N 125.95 0.10 1 317 . 67 ASN H H 8.448 0.005 1 318 . 67 ASN HA H 3.985 0.005 1 319 . 67 ASN HB2 H 2.562 0.005 2 320 . 67 ASN HB3 H 2.321 0.005 2 321 . 67 ASN HD21 H 7.248 0.005 2 322 . 67 ASN HD22 H 6.561 0.005 2 323 . 67 ASN N N 117.50 0.10 1 324 . 67 ASN ND2 N 111.85 0.10 1 325 . 68 LEU H H 8.124 0.005 1 326 . 68 LEU HA H 4.067 0.005 1 327 . 68 LEU N N 124.30 0.10 1 328 . 69 THR H H 9.282 0.005 1 329 . 69 THR HA H 4.775 0.005 1 330 . 69 THR N N 118.90 0.10 1 331 . 70 ARG H H 8.998 0.005 1 332 . 70 ARG HA H 3.879 0.005 1 333 . 70 ARG N N 121.15 0.10 1 334 . 71 ASP H H 7.846 0.005 1 335 . 71 ASP HA H 4.542 0.005 1 336 . 71 ASP HB2 H 2.751 0.005 2 337 . 71 ASP HB3 H 2.458 0.005 2 338 . 71 ASP N N 117.55 0.10 1 339 . 72 ASP H H 7.624 0.005 1 340 . 72 ASP HA H 4.803 0.005 1 341 . 72 ASP HB2 H 2.880 0.005 2 342 . 72 ASP HB3 H 2.725 0.005 2 343 . 72 ASP N N 116.75 0.10 1 344 . 73 SER H H 7.443 0.005 1 345 . 73 SER HA H 4.223 0.005 1 346 . 73 SER HB3 H 3.926 0.005 2 347 . 73 SER N N 115.50 0.10 1 348 . 74 GLY H H 8.756 0.005 1 349 . 74 GLY HA2 H 4.492 0.005 2 350 . 74 GLY N N 111.55 0.10 1 351 . 75 THR H H 8.371 0.005 1 352 . 75 THR HA H 5.179 0.005 1 353 . 75 THR HB H 3.889 0.005 1 354 . 75 THR HG2 H 1.191 0.005 1 355 . 75 THR N N 118.05 0.10 1 356 . 76 TYR H H 9.944 0.005 1 357 . 76 TYR HA H 5.211 0.005 1 358 . 76 TYR HB2 H 3.175 0.005 2 359 . 76 TYR HB3 H 3.029 0.005 2 360 . 76 TYR HD1 H 7.063 0.005 1 361 . 76 TYR HD2 H 7.063 0.005 1 362 . 76 TYR HE1 H 6.684 0.005 1 363 . 76 TYR HE2 H 6.684 0.005 1 364 . 76 TYR HH H 9.969 0.005 1 365 . 76 TYR N N 130.60 0.10 1 366 . 77 ASN H H 9.632 0.005 1 367 . 77 ASN HA H 5.603 0.005 1 368 . 77 ASN HB2 H 2.601 0.005 2 369 . 77 ASN HB3 H 2.549 0.005 2 370 . 77 ASN HD21 H 7.271 0.005 2 371 . 77 ASN HD22 H 6.864 0.005 2 372 . 77 ASN N N 122.05 0.10 1 373 . 77 ASN ND2 N 113.95 0.10 1 374 . 78 VAL H H 9.133 0.005 1 375 . 78 VAL HA H 5.061 0.005 1 376 . 78 VAL N N 126.65 0.10 1 377 . 79 THR H H 8.404 0.005 1 378 . 79 THR HA H 4.885 0.005 1 379 . 79 THR HB H 3.665 0.005 1 380 . 79 THR HG2 H 1.001 0.005 1 381 . 79 THR N N 122.00 0.10 1 382 . 80 VAL H H 7.783 0.005 1 383 . 80 VAL HA H 4.998 0.005 1 384 . 80 VAL N N 124.25 0.10 1 385 . 81 TYR H H 9.258 0.005 1 386 . 81 TYR HA H 5.594 0.005 1 387 . 81 TYR HB2 H 3.015 0.005 2 388 . 81 TYR HB3 H 2.887 0.005 2 389 . 81 TYR HD1 H 6.845 0.005 1 390 . 81 TYR HD2 H 6.845 0.005 1 391 . 81 TYR HE1 H 6.658 0.005 1 392 . 81 TYR HE2 H 6.658 0.005 1 393 . 81 TYR N N 125.80 0.10 1 394 . 82 SER H H 9.283 0.005 1 395 . 82 SER HA H 5.359 0.005 1 396 . 82 SER HB2 H 4.486 0.005 2 397 . 82 SER HB3 H 3.932 0.005 2 398 . 82 SER N N 119.35 0.10 1 399 . 83 THR H H 8.754 0.005 1 400 . 83 THR HA H 3.977 0.005 1 401 . 83 THR HB H 4.348 0.005 1 402 . 83 THR N N 116.70 0.10 1 403 . 84 ASN H H 8.333 0.005 1 404 . 84 ASN HA H 4.821 0.005 1 405 . 84 ASN HD21 H 7.649 0.005 2 406 . 84 ASN HD22 H 6.932 0.005 2 407 . 84 ASN N N 117.25 0.10 1 408 . 84 ASN ND2 N 112.65 0.10 1 409 . 85 GLY H H 8.255 0.005 1 410 . 85 GLY HA2 H 4.319 0.005 2 411 . 85 GLY HA3 H 3.785 0.005 2 412 . 85 GLY N N 108.85 0.10 1 413 . 86 THR H H 7.735 0.005 1 414 . 86 THR HA H 4.191 0.005 1 415 . 86 THR HG2 H 1.152 0.005 1 416 . 86 THR N N 117.75 0.10 1 417 . 87 ARG H H 8.981 0.005 1 418 . 87 ARG HA H 4.116 0.005 1 419 . 87 ARG N N 128.85 0.10 1 420 . 88 ILE H H 8.680 0.005 1 421 . 88 ILE HA H 4.184 0.005 1 422 . 88 ILE HB H 1.804 0.005 1 423 . 88 ILE HG2 H 0.960 0.005 1 424 . 88 ILE N N 128.10 0.10 1 425 . 89 LEU H H 7.206 0.005 1 426 . 89 LEU HA H 4.473 0.005 1 427 . 89 LEU N N 119.20 0.10 1 428 . 90 ASN H H 8.389 0.005 1 429 . 90 ASN HA H 5.402 0.005 1 430 . 90 ASN HB2 H 2.574 0.005 2 431 . 90 ASN HB3 H 2.466 0.005 2 432 . 90 ASN HD21 H 7.219 0.005 2 433 . 90 ASN HD22 H 6.841 0.005 2 434 . 90 ASN N N 122.70 0.10 1 435 . 90 ASN ND2 N 113.00 0.10 1 436 . 91 LYS H H 8.684 0.005 1 437 . 91 LYS HA H 4.727 0.005 1 438 . 91 LYS N N 125.15 0.10 1 439 . 92 ALA H H 8.273 0.005 1 440 . 92 ALA HA H 5.482 0.005 1 441 . 92 ALA HB H 1.307 0.005 1 442 . 92 ALA N N 125.85 0.10 1 443 . 93 LEU H H 9.449 0.005 1 444 . 93 LEU HA H 4.901 0.005 1 445 . 93 LEU HB2 H 1.784 0.005 2 446 . 93 LEU HB3 H 1.536 0.005 2 447 . 93 LEU N N 124.80 0.10 1 448 . 94 ASP H H 8.707 0.005 1 449 . 94 ASP HA H 5.094 0.005 1 450 . 94 ASP HB2 H 2.700 0.005 2 451 . 94 ASP HB3 H 2.535 0.005 2 452 . 94 ASP N N 124.55 0.10 1 453 . 95 LEU H H 9.003 0.005 1 454 . 95 LEU HA H 4.998 0.005 1 455 . 95 LEU HB2 H 2.353 0.005 2 456 . 95 LEU N N 128.50 0.10 1 457 . 96 ARG H H 8.905 0.005 1 458 . 96 ARG HA H 4.497 0.005 1 459 . 96 ARG HB3 H 0.163 0.005 2 460 . 96 ARG HG3 H 0.937 0.005 2 461 . 96 ARG N N 129.75 0.10 1 462 . 97 ILE H H 8.395 0.005 1 463 . 97 ILE HA H 4.697 0.005 1 464 . 97 ILE HB H 1.962 0.005 1 465 . 97 ILE HG2 H 0.881 0.005 1 466 . 97 ILE N N 121.05 0.10 1 467 . 98 LEU H H 8.854 0.005 1 468 . 98 LEU HA H 4.506 0.005 1 469 . 98 LEU HB2 H 1.673 0.005 2 470 . 98 LEU HB3 H 1.594 0.005 2 471 . 98 LEU HD1 H 0.768 0.005 1 472 . 98 LEU HD2 H 0.768 0.005 1 473 . 98 LEU N N 130.90 0.10 1 474 . 99 GLU H H 8.115 0.005 1 475 . 99 GLU HA H 4.234 0.005 1 476 . 99 GLU HB2 H 2.101 0.005 2 477 . 99 GLU HB3 H 1.947 0.005 2 478 . 99 GLU HG2 H 2.272 0.005 1 479 . 99 GLU HG3 H 2.272 0.005 1 480 . 99 GLU N N 130.10 0.10 1 stop_ save_