data_15407 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Third SH3 domain of CD2AP ; _BMRB_accession_number 15407 _BMRB_flat_file_name bmr15407.str _Entry_type original _Submission_date 2007-07-28 _Accession_date 2007-07-28 _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 'van Nuland' Nico A.J. . 2 'Ortega Roldan' Jose-Luis . . 3 'Romero Romero' Maria-Luisa . . 4 AB Eiso . . 5 Ora Ari . . 6 'Lopez Mayorga' Obdulio . . 7 Azuaga Ana I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 375 "13C chemical shifts" 275 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2007-10-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The high resolution NMR structure of the third SH3 domain of CD2AP' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17922258 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Ortega Roldan' Jose-Luis . . 2 'Romero Romero' Maria-Luisa . . 3 Ora Ari . . 4 AB Eiso . . 5 'Lopez Mayorga' Obdulio . . 6 Azuaga Ana I. . 7 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 39 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 331 _Page_last 336 _Year 2007 _Details . loop_ _Keyword 'SH3 domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CD2AP SH3-C monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SH3-C $SH3-C stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3-C _Molecular_mass 7148.993 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GAMGAKEYCRTLFPYTGTNE DELTFREGEIIHLISKETGE AGWWKGELNGKEGVFPDNFA VQIS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ALA 6 LYS 7 GLU 8 TYR 9 CYS 10 ARG 11 THR 12 LEU 13 PHE 14 PRO 15 TYR 16 THR 17 GLY 18 THR 19 ASN 20 GLU 21 ASP 22 GLU 23 LEU 24 THR 25 PHE 26 ARG 27 GLU 28 GLY 29 GLU 30 ILE 31 ILE 32 HIS 33 LEU 34 ILE 35 SER 36 LYS 37 GLU 38 THR 39 GLY 40 GLU 41 ALA 42 GLY 43 TRP 44 TRP 45 LYS 46 GLY 47 GLU 48 LEU 49 ASN 50 GLY 51 LYS 52 GLU 53 GLY 54 VAL 55 PHE 56 PRO 57 ASP 58 ASN 59 PHE 60 ALA 61 VAL 62 GLN 63 ILE 64 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 16643 SH3-C 100.00 64 100.00 100.00 1.58e-38 PDB 2JTE "Third Sh3 Domain Of Cd2ap" 100.00 64 100.00 100.00 1.58e-38 PDB 2KRO "Rdc Refined High Resolution Structure Of The Third Sh3 Domain Of Cd2ap" 100.00 64 100.00 100.00 1.58e-38 PDB 2LZ6 "Distinct Ubiquitin Binding Modes Exhibited By Sh3 Domains: Molecular Determinants And Functional Implications" 93.75 60 100.00 100.00 1.62e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3-C Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SH3-C 'recombinant technology' . Escherichia coli . pETM-11 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 $SH3-C 1 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3-C 1 mM '[U-98% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3-C 1 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3-C 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 2.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SH3-C _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 1 GLY HA2 H 3.849 0.015 2 2 1 1 GLY HA3 H 3.849 0.015 2 3 1 1 GLY C C 169.870 0.05 1 4 1 1 GLY CA C 43.291 0.05 1 5 2 2 ALA H H 8.628 0.015 1 6 2 2 ALA HA H 4.362 0.015 1 7 2 2 ALA HB H 1.386 0.015 1 8 2 2 ALA C C 177.910 0.05 1 9 2 2 ALA CA C 52.582 0.05 1 10 2 2 ALA CB C 19.405 0.05 1 11 2 2 ALA N N 123.924 0.05 1 12 3 3 MET H H 8.552 0.015 1 13 3 3 MET HA H 4.465 0.015 1 14 3 3 MET HB2 H 2.034 0.015 2 15 3 3 MET HB3 H 2.034 0.015 2 16 3 3 MET HG2 H 2.563 0.015 2 17 3 3 MET HG3 H 2.563 0.015 2 18 3 3 MET C C 176.836 0.05 1 19 3 3 MET CA C 55.707 0.05 1 20 3 3 MET CB C 32.762 0.05 1 21 3 3 MET CG C 32.016 0.05 1 22 3 3 MET N N 120.310 0.05 1 23 4 4 GLY H H 8.402 0.015 1 24 4 4 GLY HA2 H 3.938 0.015 2 25 4 4 GLY HA3 H 3.938 0.015 2 26 4 4 GLY C C 173.800 0.05 1 27 4 4 GLY CA C 45.291 0.05 1 28 4 4 GLY N N 110.627 0.05 1 29 5 5 ALA H H 8.175 0.015 1 30 5 5 ALA HA H 4.339 0.015 1 31 5 5 ALA HB H 1.389 0.015 1 32 5 5 ALA C C 174.182 0.05 1 33 5 5 ALA CA C 52.554 0.05 1 34 5 5 ALA CB C 19.466 0.05 1 35 5 5 ALA N N 123.635 0.05 1 36 6 6 LYS H H 8.408 0.015 1 37 6 6 LYS HA H 4.275 0.015 1 38 6 6 LYS HB2 H 1.720 0.015 2 39 6 6 LYS HB3 H 1.573 0.015 2 40 6 6 LYS HD2 H 1.598 0.015 2 41 6 6 LYS HD3 H 1.598 0.015 2 42 6 6 LYS HE2 H 2.958 0.015 2 43 6 6 LYS HE3 H 2.958 0.015 2 44 6 6 LYS HG2 H 1.304 0.015 2 45 6 6 LYS HG3 H 1.304 0.015 2 46 6 6 LYS C C 175.549 0.05 1 47 6 6 LYS CA C 56.125 0.05 1 48 6 6 LYS CB C 33.079 0.05 1 49 6 6 LYS CD C 29.300 0.05 1 50 6 6 LYS CE C 42.139 0.05 1 51 6 6 LYS CG C 25.227 0.05 1 52 6 6 LYS N N 120.889 0.05 1 53 7 7 GLU H H 8.440 0.015 1 54 7 7 GLU HA H 4.604 0.015 1 55 7 7 GLU HB2 H 1.952 0.015 2 56 7 7 GLU HB3 H 1.952 0.015 2 57 7 7 GLU HG2 H 2.407 0.015 2 58 7 7 GLU HG3 H 2.309 0.015 2 59 7 7 GLU C C 174.834 0.05 1 60 7 7 GLU CA C 54.862 0.05 1 61 7 7 GLU CB C 30.213 0.05 1 62 7 7 GLU CG C 33.012 0.05 1 63 7 7 GLU N N 120.166 0.05 1 64 8 8 TYR H H 8.766 0.015 1 65 8 8 TYR HA H 5.534 0.015 1 66 8 8 TYR HB2 H 2.914 0.015 2 67 8 8 TYR HB3 H 2.667 0.015 2 68 8 8 TYR HD1 H 6.942 0.015 1 69 8 8 TYR HD2 H 6.942 0.015 1 70 8 8 TYR HE1 H 6.563 0.015 1 71 8 8 TYR HE2 H 6.563 0.015 1 72 8 8 TYR C C 175.138 0.05 1 73 8 8 TYR CA C 56.797 0.05 1 74 8 8 TYR CB C 42.677 0.05 1 75 8 8 TYR CD1 C 133.303 0.05 3 76 8 8 TYR CD2 C 133.303 0.05 3 77 8 8 TYR CE1 C 117.571 0.05 3 78 8 8 TYR CE2 C 117.571 0.05 3 79 8 8 TYR N N 120.310 0.05 1 80 9 9 CYS H H 9.291 0.015 1 81 9 9 CYS HA H 5.537 0.015 1 82 9 9 CYS HB2 H 2.777 0.015 2 83 9 9 CYS HB3 H 2.667 0.015 2 84 9 9 CYS C C 171.187 0.05 1 85 9 9 CYS CA C 55.759 0.05 1 86 9 9 CYS CB C 32.451 0.05 1 87 9 9 CYS N N 114.818 0.05 1 88 10 10 ARG H H 9.127 0.015 1 89 10 10 ARG HA H 5.412 0.015 1 90 10 10 ARG HB2 H 1.648 0.015 2 91 10 10 ARG HB3 H 1.482 0.015 2 92 10 10 ARG HD2 H 3.105 0.015 2 93 10 10 ARG HD3 H 3.105 0.015 2 94 10 10 ARG HG2 H 1.289 0.015 2 95 10 10 ARG HG3 H 1.289 0.015 2 96 10 10 ARG C C 176.421 0.05 1 97 10 10 ARG CA C 53.632 0.05 1 98 10 10 ARG CB C 33.112 0.05 1 99 10 10 ARG CD C 43.018 0.05 1 100 10 10 ARG CG C 27.696 0.05 1 101 10 10 ARG N N 122.912 0.05 1 102 11 11 THR H H 9.085 0.015 1 103 11 11 THR HA H 4.413 0.015 1 104 11 11 THR HB H 4.413 0.015 1 105 11 11 THR HG2 H 0.010 0.015 1 106 11 11 THR C C 176.330 0.05 1 107 11 11 THR CA C 61.260 0.05 1 108 11 11 THR CB C 69.675 0.05 1 109 11 11 THR CG2 C 22.848 0.05 1 110 11 11 THR N N 117.420 0.05 1 111 12 12 LEU H H 9.203 0.015 1 112 12 12 LEU HA H 4.111 0.015 1 113 12 12 LEU HB2 H 0.971 0.015 2 114 12 12 LEU HB3 H 0.730 0.015 2 115 12 12 LEU HD1 H 0.669 0.015 2 116 12 12 LEU HD2 H 0.669 0.015 2 117 12 12 LEU HG H 1.276 0.015 1 118 12 12 LEU C C 175.271 0.05 1 119 12 12 LEU CA C 55.469 0.05 1 120 12 12 LEU CB C 44.816 0.05 1 121 12 12 LEU CD1 C 25.402 0.05 1 122 12 12 LEU CD2 C 22.218 0.05 1 123 12 12 LEU CG C 26.912 0.05 1 124 12 12 LEU N N 125.514 0.05 1 125 13 13 PHE H H 7.476 0.015 1 126 13 13 PHE HA H 5.019 0.015 1 127 13 13 PHE HB2 H 3.326 0.015 2 128 13 13 PHE HB3 H 2.455 0.015 2 129 13 13 PHE HD1 H 6.909 0.015 1 130 13 13 PHE HD2 H 6.909 0.015 1 131 13 13 PHE HE1 H 7.225 0.015 1 132 13 13 PHE HE2 H 7.225 0.015 1 133 13 13 PHE CA C 53.627 0.05 1 134 13 13 PHE CB C 42.101 0.05 1 135 13 13 PHE CD1 C 132.682 0.05 3 136 13 13 PHE CD2 C 132.682 0.05 3 137 13 13 PHE CE1 C 131.041 0.05 3 138 13 13 PHE CE2 C 131.041 0.05 3 139 13 13 PHE N N 114.674 0.05 1 140 14 14 PRO HA H 4.686 0.015 1 141 14 14 PRO HB2 H 2.390 0.015 2 142 14 14 PRO HB3 H 2.087 0.015 2 143 14 14 PRO HD2 H 3.837 0.015 2 144 14 14 PRO HD3 H 3.837 0.015 2 145 14 14 PRO HG2 H 2.188 0.015 2 146 14 14 PRO HG3 H 2.188 0.015 2 147 14 14 PRO C C 175.198 0.05 1 148 14 14 PRO CA C 62.455 0.05 1 149 14 14 PRO CB C 32.507 0.05 1 150 14 14 PRO CD C 49.756 0.05 1 151 14 14 PRO CG C 27.341 0.05 1 152 15 15 TYR H H 8.055 0.015 1 153 15 15 TYR HA H 4.387 0.015 1 154 15 15 TYR HB2 H 2.387 0.015 2 155 15 15 TYR HB3 H 1.086 0.015 2 156 15 15 TYR HD1 H 6.607 0.015 1 157 15 15 TYR HD2 H 6.607 0.015 1 158 15 15 TYR HE1 H 6.702 0.015 1 159 15 15 TYR HE2 H 6.702 0.015 1 160 15 15 TYR C C 173.553 0.05 1 161 15 15 TYR CA C 58.119 0.05 1 162 15 15 TYR CB C 42.601 0.05 1 163 15 15 TYR CD1 C 133.354 0.05 3 164 15 15 TYR CD2 C 133.354 0.05 3 165 15 15 TYR CE1 C 117.540 0.05 3 166 15 15 TYR CE2 C 117.540 0.05 3 167 15 15 TYR N N 121.033 0.05 1 168 16 16 THR H H 7.622 0.015 1 169 16 16 THR HA H 4.193 0.015 1 170 16 16 THR HB H 3.694 0.015 1 171 16 16 THR HG2 H 1.041 0.015 1 172 16 16 THR C C 172.791 0.05 1 173 16 16 THR CA C 60.752 0.05 1 174 16 16 THR CB C 69.649 0.05 1 175 16 16 THR CG2 C 21.356 0.05 1 176 16 16 THR N N 124.068 0.05 1 177 17 17 GLY H H 8.088 0.015 1 178 17 17 GLY HA2 H 3.981 0.015 2 179 17 17 GLY HA3 H 3.531 0.015 2 180 17 17 GLY C C 174.267 0.05 1 181 17 17 GLY CA C 45.958 0.05 1 182 17 17 GLY N N 115.396 0.05 1 183 18 18 THR H H 8.149 0.015 1 184 18 18 THR HA H 4.346 0.015 1 185 18 18 THR HB H 4.346 0.015 1 186 18 18 THR HG2 H 1.166 0.015 1 187 18 18 THR C C 174.114 0.05 1 188 18 18 THR CA C 61.741 0.05 1 189 18 18 THR CB C 69.585 0.05 1 190 18 18 THR CG2 C 21.531 0.05 1 191 18 18 THR N N 111.349 0.05 1 192 19 19 ASN H H 7.578 0.015 1 193 19 19 ASN HA H 4.825 0.015 1 194 19 19 ASN HB2 H 2.779 0.015 2 195 19 19 ASN HB3 H 2.779 0.015 2 196 19 19 ASN HD21 H 7.408 0.015 2 197 19 19 ASN HD22 H 6.691 0.015 2 198 19 19 ASN C C 175.910 0.05 1 199 19 19 ASN CA C 52.196 0.05 1 200 19 19 ASN CB C 40.720 0.05 1 201 19 19 ASN N N 117.131 0.05 1 202 19 19 ASN ND2 N 113.510 0.05 1 203 20 20 GLU H H 8.769 0.015 1 204 20 20 GLU HA H 4.279 0.015 1 205 20 20 GLU HB2 H 2.173 0.015 2 206 20 20 GLU HB3 H 2.173 0.015 2 207 20 20 GLU HG2 H 2.566 0.015 2 208 20 20 GLU HG3 H 2.566 0.015 2 209 20 20 GLU C C 176.040 0.05 1 210 20 20 GLU CA C 57.931 0.05 1 211 20 20 GLU CB C 27.911 0.05 1 212 20 20 GLU CG C 32.666 0.05 1 213 20 20 GLU N N 119.154 0.05 1 214 21 21 ASP H H 8.709 0.015 1 215 21 21 ASP HA H 4.930 0.015 1 216 21 21 ASP HB2 H 3.071 0.015 2 217 21 21 ASP HB3 H 3.071 0.015 2 218 21 21 ASP C C 175.032 0.05 1 219 21 21 ASP CA C 53.266 0.05 1 220 21 21 ASP CB C 38.252 0.05 1 221 21 21 ASP N N 116.553 0.05 1 222 22 22 GLU H H 7.681 0.015 1 223 22 22 GLU HA H 5.300 0.015 1 224 22 22 GLU HB2 H 2.597 0.015 2 225 22 22 GLU HB3 H 2.275 0.015 2 226 22 22 GLU HG2 H 2.597 0.015 2 227 22 22 GLU HG3 H 2.597 0.015 2 228 22 22 GLU C C 176.399 0.05 1 229 22 22 GLU CA C 54.386 0.05 1 230 22 22 GLU CB C 31.140 0.05 1 231 22 22 GLU CG C 33.373 0.05 1 232 22 22 GLU N N 119.010 0.05 1 233 23 23 LEU H H 8.450 0.015 1 234 23 23 LEU HA H 4.547 0.015 1 235 23 23 LEU HB2 H 1.692 0.015 2 236 23 23 LEU HB3 H 1.573 0.015 2 237 23 23 LEU HD1 H 0.900 0.015 2 238 23 23 LEU HD2 H 0.900 0.015 2 239 23 23 LEU HG H 0.876 0.015 1 240 23 23 LEU C C 173.579 0.05 1 241 23 23 LEU CA C 54.375 0.05 1 242 23 23 LEU CB C 44.902 0.05 1 243 23 23 LEU CD1 C 23.268 0.05 1 244 23 23 LEU CD2 C 23.268 0.05 1 245 23 23 LEU CG C 25.375 0.05 1 246 23 23 LEU N N 122.623 0.05 1 247 24 24 THR H H 7.584 0.015 1 248 24 24 THR HA H 4.639 0.015 1 249 24 24 THR HB H 3.952 0.015 1 250 24 24 THR HG2 H 1.324 0.015 1 251 24 24 THR C C 174.112 0.05 1 252 24 24 THR CA C 61.804 0.05 1 253 24 24 THR CB C 72.148 0.05 1 254 24 24 THR CG2 C 21.725 0.05 1 255 24 24 THR N N 114.818 0.05 1 256 25 25 PHE H H 8.839 0.015 1 257 25 25 PHE HA H 5.018 0.015 1 258 25 25 PHE HB2 H 3.254 0.015 2 259 25 25 PHE HB3 H 3.127 0.015 2 260 25 25 PHE HD1 H 6.775 0.015 1 261 25 25 PHE HD2 H 6.775 0.015 1 262 25 25 PHE C C 175.829 0.05 1 263 25 25 PHE CA C 55.411 0.05 1 264 25 25 PHE CB C 40.288 0.05 1 265 25 25 PHE N N 119.299 0.05 1 266 26 26 ARG H H 8.309 0.015 1 267 26 26 ARG HA H 4.659 0.015 1 268 26 26 ARG HB2 H 2.108 0.015 2 269 26 26 ARG HB3 H 1.714 0.015 2 270 26 26 ARG HD2 H 3.232 0.015 2 271 26 26 ARG HD3 H 3.232 0.015 2 272 26 26 ARG HE H 7.209 0.015 1 273 26 26 ARG HG2 H 1.704 0.015 2 274 26 26 ARG HG3 H 1.704 0.015 2 275 26 26 ARG C C 176.707 0.05 1 276 26 26 ARG CA C 54.301 0.05 1 277 26 26 ARG CB C 31.906 0.05 1 278 26 26 ARG CD C 43.104 0.05 1 279 26 26 ARG CG C 27.411 0.05 1 280 26 26 ARG N N 119.003 0.05 1 281 26 26 ARG NE N 84.177 0.05 1 282 27 27 GLU H H 8.776 0.015 1 283 27 27 GLU HA H 3.622 0.015 1 284 27 27 GLU HB2 H 1.922 0.015 2 285 27 27 GLU HB3 H 1.717 0.015 2 286 27 27 GLU HG2 H 2.372 0.015 2 287 27 27 GLU HG3 H 2.372 0.015 2 288 27 27 GLU C C 175.159 0.05 1 289 27 27 GLU CA C 57.651 0.05 1 290 27 27 GLU CB C 28.174 0.05 1 291 27 27 GLU CG C 32.728 0.05 1 292 27 27 GLU N N 121.033 0.05 1 293 28 28 GLY H H 8.312 0.015 1 294 28 28 GLY HA2 H 3.513 0.015 2 295 28 28 GLY HA3 H 4.017 0.015 2 296 28 28 GLY C C 174.416 0.05 1 297 28 28 GLY CA C 45.953 0.05 1 298 28 28 GLY N N 113.807 0.05 1 299 29 29 GLU H H 8.039 0.015 1 300 29 29 GLU HA H 4.547 0.015 1 301 29 29 GLU HB2 H 2.022 0.015 2 302 29 29 GLU HB3 H 1.743 0.015 2 303 29 29 GLU HG2 H 2.302 0.015 2 304 29 29 GLU HG3 H 2.302 0.015 2 305 29 29 GLU C C 178.009 0.05 1 306 29 29 GLU CA C 55.509 0.05 1 307 29 29 GLU CB C 30.777 0.05 1 308 29 29 GLU CG C 34.915 0.05 1 309 29 29 GLU N N 118.721 0.05 1 310 30 30 ILE H H 8.403 0.015 1 311 30 30 ILE HA H 4.890 0.015 1 312 30 30 ILE HB H 1.864 0.015 1 313 30 30 ILE HD1 H 0.663 0.015 1 314 30 30 ILE HG12 H 1.190 0.015 1 315 30 30 ILE HG13 H 1.428 0.015 1 316 30 30 ILE HG2 H 0.775 0.015 1 317 30 30 ILE C C 175.584 0.05 1 318 30 30 ILE CA C 59.167 0.05 1 319 30 30 ILE CB C 37.270 0.05 1 320 30 30 ILE CD1 C 11.115 0.05 1 321 30 30 ILE CG1 C 26.996 0.05 1 322 30 30 ILE CG2 C 17.946 0.05 1 323 30 30 ILE N N 120.889 0.05 1 324 31 31 ILE H H 9.036 0.015 1 325 31 31 ILE HA H 4.260 0.015 1 326 31 31 ILE HB H 1.514 0.015 1 327 31 31 ILE HD1 H -0.473 0.015 1 328 31 31 ILE HG12 H 0.990 0.015 1 329 31 31 ILE HG13 H 0.546 0.015 1 330 31 31 ILE HG2 H 0.546 0.015 1 331 31 31 ILE C C 176.042 0.05 1 332 31 31 ILE CA C 59.920 0.05 1 333 31 31 ILE CB C 41.399 0.05 1 334 31 31 ILE CD1 C 13.614 0.05 1 335 31 31 ILE CG1 C 28.238 0.05 1 336 31 31 ILE CG2 C 17.267 0.05 1 337 31 31 ILE N N 126.814 0.05 1 338 32 32 HIS H H 8.629 0.015 1 339 32 32 HIS HA H 4.820 0.015 1 340 32 32 HIS HB2 H 3.398 0.015 2 341 32 32 HIS HB3 H 3.398 0.015 2 342 32 32 HIS HD2 H 7.748 0.015 1 343 32 32 HIS HE1 H 8.746 0.015 1 344 32 32 HIS C C 173.344 0.05 1 345 32 32 HIS CA C 53.746 0.05 1 346 32 32 HIS CB C 28.892 0.05 1 347 32 32 HIS CD2 C 119.100 0.05 1 348 32 32 HIS CE1 C 136.585 0.05 1 349 32 32 HIS N N 125.225 0.05 1 350 33 33 LEU H H 8.738 0.015 1 351 33 33 LEU HA H 4.157 0.015 1 352 33 33 LEU HB2 H 1.432 0.015 2 353 33 33 LEU HB3 H 1.197 0.015 2 354 33 33 LEU HD1 H 0.552 0.015 2 355 33 33 LEU HD2 H 0.552 0.015 2 356 33 33 LEU HG H 0.384 0.015 1 357 33 33 LEU C C 173.990 0.05 1 358 33 33 LEU CA C 55.896 0.05 1 359 33 33 LEU CB C 42.951 0.05 1 360 33 33 LEU CD1 C 24.041 0.05 1 361 33 33 LEU CD2 C 24.041 0.05 1 362 33 33 LEU CG C 25.292 0.05 1 363 33 33 LEU N N 132.885 0.05 1 364 34 34 ILE H H 8.821 0.015 1 365 34 34 ILE HA H 3.932 0.015 1 366 34 34 ILE HB H 1.299 0.015 1 367 34 34 ILE HD1 H 0.553 0.015 1 368 34 34 ILE HG12 H 1.202 0.015 1 369 34 34 ILE HG13 H 1.056 0.015 1 370 34 34 ILE HG2 H 0.767 0.015 1 371 34 34 ILE C C 176.191 0.05 1 372 34 34 ILE CA C 61.337 0.05 1 373 34 34 ILE CB C 38.741 0.05 1 374 34 34 ILE CD1 C 11.363 0.05 1 375 34 34 ILE CG1 C 27.188 0.05 1 376 34 34 ILE CG2 C 16.812 0.05 1 377 34 34 ILE N N 125.947 0.05 1 378 35 35 SER H H 7.640 0.015 1 379 35 35 SER HA H 4.417 0.015 1 380 35 35 SER HB2 H 3.932 0.015 2 381 35 35 SER HB3 H 3.307 0.015 2 382 35 35 SER C C 173.397 0.05 1 383 35 35 SER CA C 57.610 0.05 1 384 35 35 SER CB C 65.098 0.05 1 385 35 35 SER N N 109.326 0.05 1 386 36 36 LYS H H 8.742 0.015 1 387 36 36 LYS HA H 4.237 0.015 1 388 36 36 LYS HB2 H 1.812 0.015 2 389 36 36 LYS HB3 H 1.812 0.015 2 390 36 36 LYS HD2 H 1.202 0.015 2 391 36 36 LYS HD3 H 1.202 0.015 2 392 36 36 LYS HE2 H 2.402 0.015 2 393 36 36 LYS HE3 H 2.043 0.015 2 394 36 36 LYS HG2 H 0.753 0.015 2 395 36 36 LYS HG3 H -0.700 0.015 2 396 36 36 LYS C C 175.204 0.05 1 397 36 36 LYS CA C 56.513 0.05 1 398 36 36 LYS CB C 33.039 0.05 1 399 36 36 LYS CD C 29.634 0.05 1 400 36 36 LYS CE C 42.057 0.05 1 401 36 36 LYS CG C 25.350 0.05 1 402 36 36 LYS N N 124.936 0.05 1 403 37 37 GLU H H 8.414 0.015 1 404 37 37 GLU HA H 4.877 0.015 1 405 37 37 GLU HB2 H 2.064 0.015 2 406 37 37 GLU HB3 H 1.917 0.015 2 407 37 37 GLU HG2 H 2.403 0.015 2 408 37 37 GLU HG3 H 2.403 0.015 2 409 37 37 GLU C C 175.536 0.05 1 410 37 37 GLU CA C 54.617 0.05 1 411 37 37 GLU CB C 28.498 0.05 1 412 37 37 GLU CG C 32.539 0.05 1 413 37 37 GLU N N 120.599 0.05 1 414 38 38 THR H H 8.813 0.015 1 415 38 38 THR HA H 4.431 0.015 1 416 38 38 THR HB H 4.431 0.015 1 417 38 38 THR HG2 H 1.109 0.015 1 418 38 38 THR C C 175.560 0.05 1 419 38 38 THR CA C 61.129 0.05 1 420 38 38 THR CB C 71.073 0.05 1 421 38 38 THR CG2 C 22.178 0.05 1 422 38 38 THR N N 113.951 0.05 1 423 39 39 GLY H H 8.647 0.015 1 424 39 39 GLY HA2 H 4.256 0.015 2 425 39 39 GLY HA3 H 3.683 0.015 2 426 39 39 GLY C C 173.034 0.05 1 427 39 39 GLY CA C 45.137 0.05 1 428 39 39 GLY N N 110.916 0.05 1 429 40 40 GLU H H 7.605 0.015 1 430 40 40 GLU HA H 4.561 0.015 1 431 40 40 GLU HB2 H 1.767 0.015 2 432 40 40 GLU HB3 H 1.582 0.015 2 433 40 40 GLU HG2 H 2.184 0.015 2 434 40 40 GLU HG3 H 2.184 0.015 2 435 40 40 GLU C C 174.928 0.05 1 436 40 40 GLU CA C 53.983 0.05 1 437 40 40 GLU CB C 29.954 0.05 1 438 40 40 GLU CG C 32.271 0.05 1 439 40 40 GLU N N 119.879 0.05 1 440 41 41 ALA H H 8.827 0.015 1 441 41 41 ALA HA H 4.289 0.015 1 442 41 41 ALA HB H 1.438 0.015 1 443 41 41 ALA C C 179.103 0.05 1 444 41 41 ALA CA C 54.008 0.05 1 445 41 41 ALA CB C 18.042 0.05 1 446 41 41 ALA N N 130.572 0.05 1 447 42 42 GLY H H 9.093 0.015 1 448 42 42 GLY HA2 H 4.130 0.015 2 449 42 42 GLY HA3 H 3.527 0.015 2 450 42 42 GLY C C 173.983 0.05 1 451 42 42 GLY CA C 45.165 0.05 1 452 42 42 GLY N N 109.615 0.05 1 453 43 43 TRP H H 7.763 0.015 1 454 43 43 TRP HA H 4.742 0.015 1 455 43 43 TRP HB2 H 2.974 0.015 2 456 43 43 TRP HB3 H 2.790 0.015 2 457 43 43 TRP HD1 H 7.069 0.015 1 458 43 43 TRP HE1 H 10.041 0.015 1 459 43 43 TRP HE3 H 7.132 0.015 1 460 43 43 TRP HH2 H 7.236 0.015 1 461 43 43 TRP HZ2 H 7.353 0.015 1 462 43 43 TRP HZ3 H 6.903 0.015 1 463 43 43 TRP C C 174.947 0.05 1 464 43 43 TRP CA C 56.846 0.05 1 465 43 43 TRP CB C 30.289 0.05 1 466 43 43 TRP CH2 C 123.656 0.05 1 467 43 43 TRP CZ2 C 114.379 0.05 1 468 43 43 TRP CZ3 C 120.499 0.05 1 469 43 43 TRP N N 121.033 0.05 1 470 43 43 TRP NE1 N 130.280 0.05 1 471 44 44 TRP H H 8.442 0.015 1 472 44 44 TRP HA H 5.129 0.015 1 473 44 44 TRP HB2 H 2.787 0.015 2 474 44 44 TRP HB3 H 1.935 0.015 2 475 44 44 TRP HD1 H 7.262 0.015 1 476 44 44 TRP HE1 H 10.352 0.015 1 477 44 44 TRP HE3 H 7.450 0.015 1 478 44 44 TRP HH2 H 7.260 0.015 1 479 44 44 TRP HZ2 H 7.511 0.015 1 480 44 44 TRP HZ3 H 6.768 0.015 1 481 44 44 TRP C C 173.600 0.05 1 482 44 44 TRP CA C 52.677 0.05 1 483 44 44 TRP CB C 33.670 0.05 1 484 44 44 TRP CD1 C 124.665 0.05 1 485 44 44 TRP CE3 C 121.050 0.05 1 486 44 44 TRP CZ2 C 114.365 0.05 1 487 44 44 TRP CZ3 C 120.967 0.05 1 488 44 44 TRP N N 123.635 0.05 1 489 44 44 TRP NE1 N 129.130 0.05 1 490 45 45 LYS H H 8.802 0.015 1 491 45 45 LYS HA H 5.232 0.015 1 492 45 45 LYS HB2 H 1.726 0.015 2 493 45 45 LYS HB3 H 1.582 0.015 2 494 45 45 LYS HD2 H 1.582 0.015 2 495 45 45 LYS HD3 H 1.582 0.015 2 496 45 45 LYS HE2 H 2.857 0.015 2 497 45 45 LYS HE3 H 2.857 0.015 2 498 45 45 LYS HG2 H 1.300 0.015 2 499 45 45 LYS HG3 H 1.222 0.015 2 500 45 45 LYS C C 176.287 0.05 1 501 45 45 LYS CA C 54.996 0.05 1 502 45 45 LYS CB C 35.677 0.05 1 503 45 45 LYS CD C 29.563 0.05 1 504 45 45 LYS CE C 41.915 0.05 1 505 45 45 LYS CG C 25.747 0.05 1 506 45 45 LYS N N 118.287 0.05 1 507 46 46 GLY H H 9.568 0.015 1 508 46 46 GLY HA2 H 5.137 0.015 2 509 46 46 GLY HA3 H 3.764 0.015 2 510 46 46 GLY C C 169.537 0.05 1 511 46 46 GLY CA C 45.375 0.05 1 512 46 46 GLY N N 113.951 0.05 1 513 47 47 GLU H H 8.948 0.015 1 514 47 47 GLU HA H 5.630 0.015 1 515 47 47 GLU HB2 H 2.112 0.015 2 516 47 47 GLU HB3 H 1.884 0.015 2 517 47 47 GLU HG2 H 2.376 0.015 2 518 47 47 GLU HG3 H 2.376 0.015 2 519 47 47 GLU C C 173.957 0.05 1 520 47 47 GLU CA C 54.121 0.05 1 521 47 47 GLU CB C 31.931 0.05 1 522 47 47 GLU CG C 32.787 0.05 1 523 47 47 GLU N N 119.299 0.05 1 524 48 48 LEU H H 9.076 0.015 1 525 48 48 LEU HA H 4.746 0.015 1 526 48 48 LEU HB2 H 1.859 0.015 2 527 48 48 LEU HB3 H 1.416 0.015 2 528 48 48 LEU HD1 H 0.980 0.015 2 529 48 48 LEU HD2 H 0.981 0.015 2 530 48 48 LEU HG H 1.558 0.015 1 531 48 48 LEU C C 175.823 0.05 1 532 48 48 LEU CA C 54.612 0.05 1 533 48 48 LEU CB C 46.348 0.05 1 534 48 48 LEU CD1 C 26.700 0.05 1 535 48 48 LEU CD2 C 22.891 0.05 1 536 48 48 LEU CG C 27.537 0.05 1 537 48 48 LEU N N 127.393 0.05 1 538 49 49 ASN H H 9.915 0.015 1 539 49 49 ASN HA H 4.513 0.015 1 540 49 49 ASN HB2 H 3.164 0.015 2 541 49 49 ASN HB3 H 2.830 0.015 2 542 49 49 ASN HD21 H 7.747 0.015 2 543 49 49 ASN HD22 H 6.981 0.015 2 544 49 49 ASN C C 174.976 0.05 1 545 49 49 ASN CA C 54.427 0.05 1 546 49 49 ASN CB C 37.611 0.05 1 547 49 49 ASN N N 127.971 0.05 1 548 49 49 ASN ND2 N 112.795 0.05 1 549 50 50 GLY H H 8.674 0.015 1 550 50 50 GLY HA2 H 4.227 0.015 2 551 50 50 GLY HA3 H 3.729 0.015 2 552 50 50 GLY C C 173.657 0.05 1 553 50 50 GLY CA C 45.624 0.05 1 554 50 50 GLY N N 103.689 0.05 1 555 51 51 LYS H H 7.842 0.015 1 556 51 51 LYS HA H 4.728 0.015 1 557 51 51 LYS HB2 H 1.930 0.015 2 558 51 51 LYS HB3 H 1.930 0.015 2 559 51 51 LYS HD2 H 1.871 0.015 2 560 51 51 LYS HD3 H 1.871 0.015 2 561 51 51 LYS HE2 H 3.160 0.015 2 562 51 51 LYS HE3 H 3.160 0.015 2 563 51 51 LYS HG2 H 1.539 0.015 2 564 51 51 LYS HG3 H 1.436 0.015 2 565 51 51 LYS C C 174.639 0.05 1 566 51 51 LYS CA C 54.696 0.05 1 567 51 51 LYS CB C 34.720 0.05 1 568 51 51 LYS CD C 29.059 0.05 1 569 51 51 LYS CE C 42.792 0.05 1 570 51 51 LYS CG C 25.135 0.05 1 571 51 51 LYS N N 121.467 0.05 1 572 52 52 GLU H H 8.778 0.015 1 573 52 52 GLU HA H 5.609 0.015 1 574 52 52 GLU HB2 H 2.024 0.015 2 575 52 52 GLU HB3 H 1.946 0.015 2 576 52 52 GLU HG2 H 2.446 0.015 2 577 52 52 GLU HG3 H 2.446 0.015 2 578 52 52 GLU C C 176.068 0.05 1 579 52 52 GLU CA C 53.813 0.05 1 580 52 52 GLU CB C 31.075 0.05 1 581 52 52 GLU CG C 33.272 0.05 1 582 52 52 GLU N N 121.611 0.05 1 583 53 53 GLY H H 8.888 0.015 1 584 53 53 GLY HA2 H 4.413 0.015 2 585 53 53 GLY HA3 H 3.961 0.015 2 586 53 53 GLY C C 171.961 0.05 1 587 53 53 GLY CA C 45.661 0.05 1 588 53 53 GLY N N 109.326 0.05 1 589 54 54 VAL H H 9.092 0.015 1 590 54 54 VAL HA H 6.216 0.015 1 591 54 54 VAL HB H 2.586 0.015 1 592 54 54 VAL HG1 H 1.042 0.015 2 593 54 54 VAL HG2 H 0.957 0.015 2 594 54 54 VAL C C 176.649 0.05 1 595 54 54 VAL CA C 59.856 0.05 1 596 54 54 VAL CB C 34.981 0.05 1 597 54 54 VAL CG1 C 21.421 0.05 1 598 54 54 VAL CG2 C 18.560 0.05 1 599 54 54 VAL N N 112.650 0.05 1 600 55 55 PHE H H 8.939 0.015 1 601 55 55 PHE HA H 5.021 0.015 1 602 55 55 PHE HB2 H 3.269 0.015 2 603 55 55 PHE HB3 H 2.553 0.015 2 604 55 55 PHE HD1 H 7.018 0.015 1 605 55 55 PHE HD2 H 7.018 0.015 1 606 55 55 PHE HE1 H 6.885 0.015 1 607 55 55 PHE HE2 H 6.885 0.015 1 608 55 55 PHE HZ H 7.258 0.015 1 609 55 55 PHE CA C 55.077 0.05 1 610 55 55 PHE CB C 38.807 0.05 1 611 55 55 PHE CD1 C 133.916 0.05 3 612 55 55 PHE CD2 C 133.916 0.05 3 613 55 55 PHE CE1 C 129.495 0.05 3 614 55 55 PHE CE2 C 129.495 0.05 3 615 55 55 PHE CZ C 129.522 0.05 1 616 55 55 PHE N N 116.119 0.05 1 617 56 56 PRO HA H 3.297 0.015 1 618 56 56 PRO HB2 H 1.396 0.015 2 619 56 56 PRO HB3 H 1.105 0.015 2 620 56 56 PRO HD2 H 2.442 0.015 2 621 56 56 PRO HD3 H 2.164 0.015 2 622 56 56 PRO HG2 H 0.846 0.015 2 623 56 56 PRO HG3 H 0.175 0.015 2 624 56 56 PRO C C 178.366 0.05 1 625 56 56 PRO CA C 61.377 0.05 1 626 56 56 PRO CB C 30.487 0.05 1 627 56 56 PRO CD C 49.64 0.05 1 628 56 56 PRO CG C 27.102 0.05 1 629 57 57 ASP H H 8.215 0.015 1 630 57 57 ASP HA H 2.913 0.015 1 631 57 57 ASP HB2 H 0.848 0.015 2 632 57 57 ASP HB3 H 0.472 0.015 2 633 57 57 ASP C C 174.753 0.05 1 634 57 57 ASP CA C 54.608 0.05 1 635 57 57 ASP CB C 33.692 0.05 1 636 57 57 ASP N N 121.467 0.05 1 637 58 58 ASN H H 8.091 0.015 1 638 58 58 ASN HA H 4.541 0.015 1 639 58 58 ASN HB2 H 2.779 0.015 2 640 58 58 ASN HB3 H 2.548 0.015 2 641 58 58 ASN HD21 H 7.426 0.015 2 642 58 58 ASN HD22 H 6.496 0.015 2 643 58 58 ASN C C 175.452 0.05 1 644 58 58 ASN CA C 53.372 0.05 1 645 58 58 ASN CB C 36.177 0.05 1 646 58 58 ASN N N 113.951 0.05 1 647 58 58 ASN ND2 N 112.800 0.05 1 648 59 59 PHE H H 7.836 0.015 1 649 59 59 PHE HA H 4.749 0.015 1 650 59 59 PHE HB2 H 3.815 0.015 2 651 59 59 PHE HB3 H 3.313 0.015 2 652 59 59 PHE HD1 H 7.228 0.015 1 653 59 59 PHE HD2 H 7.228 0.015 1 654 59 59 PHE HE1 H 7.397 0.015 1 655 59 59 PHE HE2 H 7.397 0.015 1 656 59 59 PHE HZ H 7.306 0.015 1 657 59 59 PHE C C 174.170 0.05 1 658 59 59 PHE CA C 57.853 0.05 1 659 59 59 PHE CB C 38.326 0.05 1 660 59 59 PHE CD1 C 130.884 0.05 3 661 59 59 PHE CD2 C 130.884 0.05 3 662 59 59 PHE CE1 C 131.791 0.05 3 663 59 59 PHE CE2 C 131.791 0.05 3 664 59 59 PHE CZ C 130.073 0.05 1 665 59 59 PHE N N 118.432 0.05 1 666 60 60 ALA H H 7.798 0.015 1 667 60 60 ALA HA H 5.165 0.015 1 668 60 60 ALA HB H 1.150 0.015 1 669 60 60 ALA C C 173.497 0.05 1 670 60 60 ALA CA C 51.025 0.05 1 671 60 60 ALA CB C 24.402 0.05 1 672 60 60 ALA N N 122.045 0.05 1 673 61 61 VAL H H 8.499 0.015 1 674 61 61 VAL HA H 4.787 0.015 1 675 61 61 VAL HB H 2.036 0.015 1 676 61 61 VAL HG1 H 1.065 0.015 2 677 61 61 VAL HG2 H 0.978 0.015 2 678 61 61 VAL C C 174.889 0.05 1 679 61 61 VAL CA C 59.209 0.05 1 680 61 61 VAL CB C 35.437 0.05 1 681 61 61 VAL CG1 C 20.626 0.05 1 682 61 61 VAL CG2 C 20.116 0.05 1 683 61 61 VAL N N 114.529 0.05 1 684 62 62 GLN H H 9.361 0.015 1 685 62 62 GLN HA H 4.550 0.015 1 686 62 62 GLN HB2 H 2.132 0.015 2 687 62 62 GLN HB3 H 2.050 0.015 2 688 62 62 GLN HE21 H 7.628 0.015 2 689 62 62 GLN HE22 H 6.825 0.015 2 690 62 62 GLN HG2 H 2.493 0.015 2 691 62 62 GLN HG3 H 2.413 0.015 2 692 62 62 GLN C C 175.872 0.05 1 693 62 62 GLN CA C 57.890 0.05 1 694 62 62 GLN CB C 29.142 0.05 1 695 62 62 GLN CG C 34.414 0.05 1 696 62 62 GLN N N 127.971 0.05 1 697 62 62 GLN NE2 N 110.624 0.05 1 698 63 63 ILE H H 8.450 0.015 1 699 63 63 ILE HA H 4.547 0.015 1 700 63 63 ILE HB H 1.968 0.015 1 701 63 63 ILE HD1 H 0.876 0.015 1 702 63 63 ILE HG12 H 0.879 0.015 1 703 63 63 ILE HG13 H 1.479 0.015 1 704 63 63 ILE HG2 H 0.967 0.015 1 705 63 63 ILE C C 175.517 0.05 1 706 63 63 ILE CA C 60.758 0.05 1 707 63 63 ILE CB C 40.152 0.05 1 708 63 63 ILE CD1 C 14.047 0.05 1 709 63 63 ILE CG1 C 26.981 0.05 1 710 63 63 ILE CG2 C 18.147 0.05 1 711 63 63 ILE N N 122.623 0.05 1 712 64 64 SER H H 8.479 0.015 1 713 64 64 SER HA H 4.604 0.015 1 714 64 64 SER HB2 H 4.038 0.015 2 715 64 64 SER HB3 H 3.951 0.015 2 716 64 64 SER CA C 58.219 0.05 1 717 64 64 SER CB C 64.004 0.05 1 718 64 64 SER N N 120.166 0.05 1 stop_ save_