data_10009 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SH3 domain of mouse Kalirin-9a protein ; _BMRB_accession_number 10009 _BMRB_flat_file_name bmr10009.str _Entry_type original _Submission_date 2005-10-25 _Accession_date 2005-10-25 _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 284 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-06 original author . stop_ _Original_release_date 2006-11-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of SH3 domain of mouse Kalirin-9a protein' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation 'not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'neuron-specific GDP/GTP exchange factor' 'SH3 domain' 'structural genomics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH3 domain of mouse Kalirin-9a protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $SH3_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 domain' _Molecular_mass 7641.529 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GSSGSSGSTMTVIKDYYALK ENEICVSQGEVVQVLAVNQQ NMCLVYQPASDHSPAAEGWV PGSILAPFSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 THR 10 MET 11 THR 12 VAL 13 ILE 14 LYS 15 ASP 16 TYR 17 TYR 18 ALA 19 LEU 20 LYS 21 GLU 22 ASN 23 GLU 24 ILE 25 CYS 26 VAL 27 SER 28 GLN 29 GLY 30 GLU 31 VAL 32 VAL 33 GLN 34 VAL 35 LEU 36 ALA 37 VAL 38 ASN 39 GLN 40 GLN 41 ASN 42 MET 43 CYS 44 LEU 45 VAL 46 TYR 47 GLN 48 PRO 49 ALA 50 SER 51 ASP 52 HIS 53 SER 54 PRO 55 ALA 56 ALA 57 GLU 58 GLY 59 TRP 60 VAL 61 PRO 62 GLY 63 SER 64 ILE 65 LEU 66 ALA 67 PRO 68 PHE 69 SER 70 GLY 71 PRO 72 SER 73 SER 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-27 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 1WFW "Solution Structure Of Sh3 Domain Of Mouse Kalirin-9a Protein" 100.00 74 100.00 100.00 5.30e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $SH3_domain mouse 10090 Eukaryota Metazoa Mus musculus no stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $SH3_domain 'cell free synthesis' . . . . plasmid P030120-92 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_domain 1 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_software_3 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Johnson, B.A.' save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.8994 loop_ _Task 'data analysis' stop_ _Details 'Kobayashi, N.' save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Task refinement 'structure solution' stop_ _Details 'Guntert, P.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 0.001 M pH 7.0 0.05 pH pressure 1 0.03 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784 ppm at 296 K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios ; 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_assigned_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'SH3 domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 6 SER HA H 4.391 0.030 1 2 6 6 SER HB2 H 3.865 0.030 1 3 6 6 SER HB3 H 3.865 0.030 1 4 6 6 SER C C 174.872 0.300 1 5 6 6 SER CA C 58.820 0.300 1 6 6 6 SER CB C 63.788 0.300 1 7 7 7 GLY H H 8.465 0.030 1 8 7 7 GLY HA2 H 4.074 0.030 1 9 7 7 GLY HA3 H 4.074 0.030 1 10 7 7 GLY C C 174.064 0.300 1 11 7 7 GLY CA C 45.520 0.300 1 12 7 7 GLY N N 111.028 0.300 1 13 8 8 SER H H 8.183 0.030 1 14 8 8 SER HA H 4.689 0.030 1 15 8 8 SER HB2 H 3.925 0.030 1 16 8 8 SER HB3 H 3.925 0.030 1 17 8 8 SER C C 173.912 0.300 1 18 8 8 SER CA C 58.186 0.300 1 19 8 8 SER CB C 64.461 0.300 1 20 8 8 SER N N 115.485 0.300 1 21 9 9 THR H H 8.424 0.030 1 22 9 9 THR HA H 4.924 0.030 1 23 9 9 THR HB H 4.037 0.030 1 24 9 9 THR HG2 H 1.053 0.030 1 25 9 9 THR C C 174.296 0.300 1 26 9 9 THR CA C 62.362 0.300 1 27 9 9 THR CB C 69.688 0.300 1 28 9 9 THR CG2 C 22.746 0.300 1 29 9 9 THR N N 119.306 0.300 1 30 10 10 MET H H 9.167 0.030 1 31 10 10 MET HA H 5.107 0.030 1 32 10 10 MET HB2 H 2.058 0.030 2 33 10 10 MET HB3 H 1.492 0.030 2 34 10 10 MET HG2 H 2.396 0.030 1 35 10 10 MET HG3 H 2.396 0.030 1 36 10 10 MET HE H 1.857 0.030 1 37 10 10 MET C C 173.761 0.300 1 38 10 10 MET CA C 54.284 0.300 1 39 10 10 MET CB C 38.083 0.300 1 40 10 10 MET CG C 33.937 0.300 1 41 10 10 MET CE C 18.386 0.300 1 42 10 10 MET N N 123.808 0.300 1 43 11 11 THR H H 9.301 0.030 1 44 11 11 THR HA H 5.137 0.030 1 45 11 11 THR HB H 3.788 0.030 1 46 11 11 THR HG2 H 1.115 0.030 1 47 11 11 THR C C 173.255 0.300 1 48 11 11 THR CA C 60.561 0.300 1 49 11 11 THR CB C 70.974 0.300 1 50 11 11 THR CG2 C 21.517 0.300 1 51 11 11 THR N N 116.122 0.300 1 52 12 12 VAL H H 8.763 0.030 1 53 12 12 VAL HA H 4.416 0.030 1 54 12 12 VAL HB H 2.186 0.030 1 55 12 12 VAL HG1 H 0.777 0.030 1 56 12 12 VAL HG2 H 0.772 0.030 1 57 12 12 VAL C C 178.356 0.300 1 58 12 12 VAL CA C 62.431 0.300 1 59 12 12 VAL CB C 31.744 0.300 1 60 12 12 VAL CG1 C 23.550 0.300 1 61 12 12 VAL CG2 C 21.315 0.300 1 62 12 12 VAL N N 126.816 0.300 1 63 13 13 ILE H H 9.411 0.030 1 64 13 13 ILE HA H 4.453 0.030 1 65 13 13 ILE HB H 2.094 0.030 1 66 13 13 ILE HG12 H 1.230 0.030 2 67 13 13 ILE HG13 H 1.025 0.030 2 68 13 13 ILE HG2 H 0.889 0.030 1 69 13 13 ILE HD1 H 0.853 0.030 1 70 13 13 ILE C C 175.467 0.300 1 71 13 13 ILE CA C 61.927 0.300 1 72 13 13 ILE CB C 39.026 0.300 1 73 13 13 ILE CG1 C 26.982 0.300 1 74 13 13 ILE CG2 C 19.376 0.300 1 75 13 13 ILE CD1 C 14.175 0.300 1 76 13 13 ILE N N 124.400 0.300 1 77 14 14 LYS H H 7.355 0.030 1 78 14 14 LYS HA H 4.478 0.030 1 79 14 14 LYS HB2 H 1.754 0.030 1 80 14 14 LYS HB3 H 1.754 0.030 1 81 14 14 LYS HG2 H 1.529 0.030 2 82 14 14 LYS HG3 H 1.492 0.030 2 83 14 14 LYS HD2 H 1.739 0.030 1 84 14 14 LYS HD3 H 1.739 0.030 1 85 14 14 LYS HE2 H 3.055 0.030 1 86 14 14 LYS HE3 H 3.055 0.030 1 87 14 14 LYS C C 172.185 0.300 1 88 14 14 LYS CA C 55.123 0.300 1 89 14 14 LYS CB C 36.043 0.300 1 90 14 14 LYS CG C 24.127 0.300 1 91 14 14 LYS CD C 29.456 0.300 1 92 14 14 LYS CE C 42.220 0.300 1 93 14 14 LYS N N 120.411 0.300 1 94 15 15 ASP H H 8.271 0.030 1 95 15 15 ASP HA H 4.524 0.030 1 96 15 15 ASP HB2 H 2.565 0.030 1 97 15 15 ASP HB3 H 2.565 0.030 1 98 15 15 ASP C C 175.972 0.300 1 99 15 15 ASP CA C 55.284 0.300 1 100 15 15 ASP CB C 41.518 0.300 1 101 15 15 ASP N N 119.306 0.300 1 102 16 16 TYR H H 8.670 0.030 1 103 16 16 TYR HA H 4.604 0.030 1 104 16 16 TYR HB2 H 2.899 0.030 2 105 16 16 TYR HB3 H 2.727 0.030 2 106 16 16 TYR HD1 H 7.385 0.030 1 107 16 16 TYR HD2 H 7.385 0.030 1 108 16 16 TYR HE1 H 6.951 0.030 1 109 16 16 TYR HE2 H 6.951 0.030 1 110 16 16 TYR C C 173.144 0.300 1 111 16 16 TYR CA C 58.705 0.300 1 112 16 16 TYR CB C 43.404 0.300 1 113 16 16 TYR CD1 C 133.257 0.300 1 114 16 16 TYR CD2 C 133.257 0.300 1 115 16 16 TYR CE1 C 118.746 0.300 1 116 16 16 TYR CE2 C 118.746 0.300 1 117 16 16 TYR N N 120.961 0.300 1 118 17 17 TYR H H 7.219 0.030 1 119 17 17 TYR HA H 4.621 0.030 1 120 17 17 TYR HB2 H 2.838 0.030 2 121 17 17 TYR HB3 H 2.551 0.030 2 122 17 17 TYR HD1 H 7.055 0.030 1 123 17 17 TYR HD2 H 7.055 0.030 1 124 17 17 TYR HE1 H 6.786 0.030 1 125 17 17 TYR HE2 H 6.786 0.030 1 126 17 17 TYR C C 173.124 0.300 1 127 17 17 TYR CA C 55.482 0.300 1 128 17 17 TYR CB C 38.999 0.300 1 129 17 17 TYR CD1 C 133.392 0.300 1 130 17 17 TYR CD2 C 133.392 0.300 1 131 17 17 TYR CE1 C 118.199 0.300 1 132 17 17 TYR CE2 C 118.199 0.300 1 133 17 17 TYR N N 127.543 0.300 1 134 18 18 ALA H H 7.260 0.030 1 135 18 18 ALA HA H 4.114 0.030 1 136 18 18 ALA HB H 1.231 0.030 1 137 18 18 ALA C C 177.700 0.300 1 138 18 18 ALA CA C 53.371 0.300 1 139 18 18 ALA CB C 20.187 0.300 1 140 18 18 ALA N N 125.799 0.300 1 141 19 19 LEU H H 8.802 0.030 1 142 19 19 LEU HA H 4.458 0.030 1 143 19 19 LEU HB2 H 1.926 0.030 2 144 19 19 LEU HB3 H 1.591 0.030 2 145 19 19 LEU HG H 1.890 0.030 1 146 19 19 LEU HD1 H 1.056 0.030 1 147 19 19 LEU HD2 H 0.854 0.030 1 148 19 19 LEU C C 177.215 0.300 1 149 19 19 LEU CA C 54.888 0.300 1 150 19 19 LEU CB C 44.263 0.300 1 151 19 19 LEU CG C 26.304 0.300 1 152 19 19 LEU CD1 C 25.518 0.300 2 153 19 19 LEU CD2 C 23.008 0.300 2 154 19 19 LEU N N 122.490 0.300 1 155 20 20 LYS H H 7.127 0.030 1 156 20 20 LYS HA H 4.637 0.030 1 157 20 20 LYS HB2 H 2.014 0.030 2 158 20 20 LYS HB3 H 1.671 0.030 2 159 20 20 LYS HG2 H 1.425 0.030 1 160 20 20 LYS HG3 H 1.425 0.030 1 161 20 20 LYS HD2 H 1.736 0.030 1 162 20 20 LYS HD3 H 1.736 0.030 1 163 20 20 LYS HE2 H 3.004 0.030 1 164 20 20 LYS HE3 H 3.004 0.030 1 165 20 20 LYS C C 177.458 0.300 1 166 20 20 LYS CA C 54.112 0.300 1 167 20 20 LYS CB C 36.663 0.300 1 168 20 20 LYS CG C 25.023 0.300 1 169 20 20 LYS CD C 28.860 0.300 1 170 20 20 LYS CE C 42.214 0.300 1 171 20 20 LYS N N 116.249 0.300 1 172 21 21 GLU H H 8.932 0.030 1 173 21 21 GLU HA H 4.152 0.030 1 174 21 21 GLU HB2 H 2.105 0.030 1 175 21 21 GLU HB3 H 2.105 0.030 1 176 21 21 GLU HG2 H 2.382 0.030 1 177 21 21 GLU HG3 H 2.382 0.030 1 178 21 21 GLU C C 176.154 0.300 1 179 21 21 GLU CA C 58.957 0.300 1 180 21 21 GLU CB C 29.480 0.300 1 181 21 21 GLU CG C 36.250 0.300 1 182 21 21 GLU N N 119.943 0.300 1 183 22 22 ASN H H 8.120 0.030 1 184 22 22 ASN HA H 4.905 0.030 1 185 22 22 ASN HB2 H 3.475 0.030 2 186 22 22 ASN HB3 H 3.026 0.030 2 187 22 22 ASN HD21 H 7.385 0.030 2 188 22 22 ASN HD22 H 6.516 0.030 2 189 22 22 ASN C C 175.073 0.300 1 190 22 22 ASN CA C 52.948 0.300 1 191 22 22 ASN CB C 37.540 0.300 1 192 22 22 ASN N N 114.466 0.300 1 193 22 22 ASN ND2 N 109.670 0.300 1 194 23 23 GLU H H 7.594 0.030 1 195 23 23 GLU HA H 5.602 0.030 1 196 23 23 GLU HB2 H 2.582 0.030 2 197 23 23 GLU HB3 H 2.254 0.030 2 198 23 23 GLU HG2 H 2.502 0.030 2 199 23 23 GLU HG3 H 2.366 0.030 2 200 23 23 GLU C C 176.458 0.300 1 201 23 23 GLU CA C 55.139 0.300 1 202 23 23 GLU CB C 33.348 0.300 1 203 23 23 GLU CG C 36.527 0.300 1 204 23 23 GLU N N 119.178 0.300 1 205 24 24 ILE H H 7.158 0.030 1 206 24 24 ILE HA H 4.797 0.030 1 207 24 24 ILE HB H 1.788 0.030 1 208 24 24 ILE HG12 H 1.115 0.030 2 209 24 24 ILE HG13 H 0.471 0.030 2 210 24 24 ILE HG2 H 0.698 0.030 1 211 24 24 ILE HD1 H 0.437 0.030 1 212 24 24 ILE C C 173.386 0.300 1 213 24 24 ILE CA C 59.007 0.300 1 214 24 24 ILE CB C 41.715 0.300 1 215 24 24 ILE CG1 C 25.174 0.300 1 216 24 24 ILE CG2 C 18.135 0.300 1 217 24 24 ILE CD1 C 13.796 0.300 1 218 24 24 ILE N N 111.717 0.300 1 219 25 25 CYS H H 7.999 0.030 1 220 25 25 CYS HA H 4.973 0.030 1 221 25 25 CYS HB2 H 2.980 0.030 2 222 25 25 CYS HB3 H 2.912 0.030 2 223 25 25 CYS C C 175.397 0.300 1 224 25 25 CYS CA C 57.759 0.300 1 225 25 25 CYS CB C 28.212 0.300 1 226 25 25 CYS N N 115.740 0.300 1 227 26 26 VAL H H 8.246 0.030 1 228 26 26 VAL HA H 4.795 0.030 1 229 26 26 VAL HB H 2.101 0.030 1 230 26 26 VAL HG1 H 0.750 0.030 1 231 26 26 VAL HG2 H 0.914 0.030 1 232 26 26 VAL C C 175.155 0.300 1 233 26 26 VAL CA C 59.213 0.300 1 234 26 26 VAL CB C 36.577 0.300 1 235 26 26 VAL CG1 C 22.725 0.300 1 236 26 26 VAL CG2 C 21.427 0.300 1 237 26 26 VAL N N 113.957 0.300 1 238 27 27 SER H H 9.085 0.030 1 239 27 27 SER HA H 5.057 0.030 1 240 27 27 SER HB2 H 3.843 0.030 2 241 27 27 SER HB3 H 3.580 0.030 2 242 27 27 SER C C 172.892 0.300 1 243 27 27 SER CA C 56.967 0.300 1 244 27 27 SER CB C 65.718 0.300 1 245 27 27 SER N N 118.542 0.300 1 246 28 28 GLN H H 8.971 0.030 1 247 28 28 GLN HA H 3.436 0.030 1 248 28 28 GLN HB2 H 1.946 0.030 2 249 28 28 GLN HB3 H 1.835 0.030 2 250 28 28 GLN HG2 H 2.208 0.030 2 251 28 28 GLN HG3 H 2.183 0.030 2 252 28 28 GLN HE21 H 7.447 0.030 2 253 28 28 GLN HE22 H 6.821 0.030 2 254 28 28 GLN C C 176.508 0.300 1 255 28 28 GLN CA C 57.963 0.300 1 256 28 28 GLN CB C 28.692 0.300 1 257 28 28 GLN CG C 33.500 0.300 1 258 28 28 GLN N N 121.818 0.300 1 259 28 28 GLN NE2 N 111.337 0.300 1 260 29 29 GLY H H 9.267 0.030 1 261 29 29 GLY HA2 H 4.410 0.030 2 262 29 29 GLY HA3 H 3.556 0.030 2 263 29 29 GLY C C 174.780 0.300 1 264 29 29 GLY CA C 44.697 0.300 1 265 29 29 GLY N N 115.103 0.300 1 266 30 30 GLU H H 7.872 0.030 1 267 30 30 GLU HA H 4.273 0.030 1 268 30 30 GLU HB2 H 2.189 0.030 2 269 30 30 GLU HB3 H 1.937 0.030 2 270 30 30 GLU HG2 H 2.322 0.030 1 271 30 30 GLU HG3 H 2.322 0.030 1 272 30 30 GLU C C 174.387 0.300 1 273 30 30 GLU CA C 57.463 0.300 1 274 30 30 GLU CB C 30.955 0.300 1 275 30 30 GLU CG C 37.818 0.300 1 276 30 30 GLU N N 121.024 0.300 1 277 31 31 VAL H H 8.176 0.030 1 278 31 31 VAL HA H 4.867 0.030 1 279 31 31 VAL HB H 1.809 0.030 1 280 31 31 VAL HG1 H 0.667 0.030 1 281 31 31 VAL HG2 H 0.778 0.030 1 282 31 31 VAL C C 176.871 0.300 1 283 31 31 VAL CA C 61.609 0.300 1 284 31 31 VAL CB C 33.104 0.300 1 285 31 31 VAL CG1 C 21.649 0.300 1 286 31 31 VAL CG2 C 21.195 0.300 1 287 31 31 VAL N N 121.163 0.300 1 288 32 32 VAL H H 8.971 0.030 1 289 32 32 VAL HA H 5.001 0.030 1 290 32 32 VAL HB H 2.046 0.030 1 291 32 32 VAL HG1 H 0.700 0.030 1 292 32 32 VAL HG2 H 0.529 0.030 1 293 32 32 VAL C C 173.922 0.300 1 294 32 32 VAL CA C 58.334 0.300 1 295 32 32 VAL CB C 35.688 0.300 1 296 32 32 VAL CG1 C 21.389 0.300 1 297 32 32 VAL CG2 C 18.430 0.300 1 298 32 32 VAL N N 118.032 0.300 1 299 33 33 GLN H H 8.504 0.030 1 300 33 33 GLN HA H 4.994 0.030 1 301 33 33 GLN HB2 H 2.067 0.030 1 302 33 33 GLN HB3 H 2.067 0.030 1 303 33 33 GLN HG2 H 2.370 0.030 2 304 33 33 GLN HG3 H 2.286 0.030 2 305 33 33 GLN HE21 H 7.376 0.030 2 306 33 33 GLN HE22 H 6.711 0.030 2 307 33 33 GLN C C 175.912 0.300 1 308 33 33 GLN CA C 53.919 0.300 1 309 33 33 GLN CB C 31.092 0.300 1 310 33 33 GLN CG C 33.712 0.300 1 311 33 33 GLN N N 118.731 0.300 1 312 33 33 GLN NE2 N 110.555 0.300 1 313 34 34 VAL H H 8.950 0.030 1 314 34 34 VAL HA H 4.142 0.030 1 315 34 34 VAL HB H 2.046 0.030 1 316 34 34 VAL HG1 H 0.772 0.030 1 317 34 34 VAL HG2 H 0.838 0.030 1 318 34 34 VAL C C 176.215 0.300 1 319 34 34 VAL CA C 63.294 0.300 1 320 34 34 VAL CB C 32.207 0.300 1 321 34 34 VAL CG1 C 21.563 0.300 1 322 34 34 VAL CG2 C 22.526 0.300 1 323 34 34 VAL N N 123.797 0.300 1 324 35 35 LEU H H 9.672 0.030 1 325 35 35 LEU HA H 4.344 0.030 1 326 35 35 LEU HB2 H 1.401 0.030 2 327 35 35 LEU HB3 H 1.321 0.030 2 328 35 35 LEU HG H 1.524 0.030 1 329 35 35 LEU HD1 H 0.661 0.030 1 330 35 35 LEU HD2 H 0.616 0.030 1 331 35 35 LEU C C 177.336 0.300 1 332 35 35 LEU CA C 55.461 0.300 1 333 35 35 LEU CB C 42.711 0.300 1 334 35 35 LEU CG C 27.076 0.300 1 335 35 35 LEU CD1 C 25.124 0.300 1 336 35 35 LEU CD2 C 22.065 0.300 1 337 35 35 LEU N N 128.726 0.300 1 338 36 36 ALA H H 7.587 0.030 1 339 36 36 ALA HA H 4.551 0.030 1 340 36 36 ALA HB H 1.376 0.030 1 341 36 36 ALA C C 174.751 0.300 1 342 36 36 ALA CA C 51.976 0.300 1 343 36 36 ALA CB C 21.913 0.300 1 344 36 36 ALA N N 119.054 0.300 1 345 37 37 VAL H H 8.416 0.030 1 346 37 37 VAL HA H 5.261 0.030 1 347 37 37 VAL HB H 2.074 0.030 1 348 37 37 VAL HG1 H 1.075 0.030 1 349 37 37 VAL HG2 H 0.951 0.030 1 350 37 37 VAL C C 176.256 0.300 1 351 37 37 VAL CA C 60.949 0.300 1 352 37 37 VAL CB C 35.276 0.300 1 353 37 37 VAL CG1 C 20.916 0.300 1 354 37 37 VAL CG2 C 20.538 0.300 1 355 37 37 VAL N N 118.032 0.300 1 356 38 38 ASN H H 8.879 0.030 1 357 38 38 ASN HA H 5.245 0.030 1 358 38 38 ASN HB2 H 3.514 0.030 2 359 38 38 ASN HB3 H 2.826 0.030 2 360 38 38 ASN HD21 H 6.757 0.030 2 361 38 38 ASN HD22 H 6.149 0.030 2 362 38 38 ASN C C 177.523 0.300 1 363 38 38 ASN CA C 50.647 0.300 1 364 38 38 ASN CB C 39.840 0.300 1 365 38 38 ASN N N 124.018 0.300 1 366 38 38 ASN ND2 N 110.906 0.300 1 367 39 39 GLN HA H 4.225 0.030 1 368 39 39 GLN HB2 H 2.216 0.030 2 369 39 39 GLN HB3 H 2.062 0.030 2 370 39 39 GLN HG2 H 2.488 0.030 1 371 39 39 GLN HG3 H 2.488 0.030 1 372 39 39 GLN C C 176.465 0.300 1 373 39 39 GLN CA C 57.958 0.300 1 374 39 39 GLN CB C 28.282 0.300 1 375 39 39 GLN CG C 34.325 0.300 1 376 40 40 GLN H H 7.636 0.030 1 377 40 40 GLN HA H 4.447 0.030 1 378 40 40 GLN HB2 H 2.328 0.030 2 379 40 40 GLN HB3 H 1.848 0.030 2 380 40 40 GLN HG2 H 2.340 0.030 2 381 40 40 GLN HG3 H 2.215 0.030 2 382 40 40 GLN C C 175.256 0.300 1 383 40 40 GLN CA C 55.612 0.300 1 384 40 40 GLN CB C 28.075 0.300 1 385 40 40 GLN CG C 34.639 0.300 1 386 40 40 GLN N N 118.032 0.300 1 387 41 41 ASN H H 8.287 0.030 1 388 41 41 ASN HA H 4.340 0.030 1 389 41 41 ASN HB2 H 3.224 0.030 2 390 41 41 ASN HB3 H 2.772 0.030 2 391 41 41 ASN HD21 H 7.553 0.030 2 392 41 41 ASN HD22 H 6.880 0.030 2 393 41 41 ASN C C 175.073 0.300 1 394 41 41 ASN CA C 54.946 0.300 1 395 41 41 ASN CB C 37.516 0.300 1 396 41 41 ASN N N 114.084 0.300 1 397 41 41 ASN ND2 N 111.592 0.300 1 398 42 42 MET H H 7.769 0.030 1 399 42 42 MET HA H 5.114 0.030 1 400 42 42 MET HB2 H 2.079 0.030 2 401 42 42 MET HB3 H 2.000 0.030 2 402 42 42 MET HG2 H 2.655 0.030 2 403 42 42 MET HG3 H 2.387 0.030 2 404 42 42 MET HE H 1.884 0.030 1 405 42 42 MET C C 175.635 0.300 1 406 42 42 MET CA C 53.922 0.300 1 407 42 42 MET CB C 32.935 0.300 1 408 42 42 MET CG C 32.338 0.300 1 409 42 42 MET CE C 16.438 0.300 1 410 42 42 MET N N 115.612 0.300 1 411 43 43 CYS H H 9.780 0.030 1 412 43 43 CYS HA H 5.340 0.030 1 413 43 43 CYS HB2 H 2.510 0.030 1 414 43 43 CYS HB3 H 2.510 0.030 1 415 43 43 CYS HG H 1.586 0.030 1 416 43 43 CYS C C 172.131 0.300 1 417 43 43 CYS CA C 57.469 0.300 1 418 43 43 CYS CB C 30.536 0.300 1 419 43 43 CYS N N 119.235 0.300 1 420 44 44 LEU H H 8.426 0.030 1 421 44 44 LEU HA H 3.436 0.030 1 422 44 44 LEU HB2 H 0.967 0.030 2 423 44 44 LEU HB3 H -1.202 0.030 2 424 44 44 LEU HG H 0.795 0.030 1 425 44 44 LEU HD1 H -0.131 0.030 1 426 44 44 LEU HD2 H 0.486 0.030 1 427 44 44 LEU C C 175.094 0.300 1 428 44 44 LEU CA C 53.704 0.300 1 429 44 44 LEU CB C 40.306 0.300 1 430 44 44 LEU CG C 26.673 0.300 1 431 44 44 LEU CD1 C 20.461 0.300 1 432 44 44 LEU CD2 C 25.311 0.300 1 433 44 44 LEU N N 131.021 0.300 1 434 45 45 VAL H H 8.993 0.030 1 435 45 45 VAL HA H 5.395 0.030 1 436 45 45 VAL HB H 1.868 0.030 1 437 45 45 VAL HG1 H 0.705 0.030 1 438 45 45 VAL HG2 H 0.752 0.030 1 439 45 45 VAL C C 172.993 0.300 1 440 45 45 VAL CA C 58.152 0.300 1 441 45 45 VAL CB C 35.105 0.300 1 442 45 45 VAL CG1 C 22.581 0.300 1 443 45 45 VAL CG2 C 19.394 0.300 1 444 45 45 VAL N N 122.108 0.300 1 445 46 46 TYR H H 8.888 0.030 1 446 46 46 TYR HA H 5.145 0.030 1 447 46 46 TYR HB2 H 2.867 0.030 2 448 46 46 TYR HB3 H 2.744 0.030 2 449 46 46 TYR HD1 H 7.034 0.030 1 450 46 46 TYR HD2 H 7.034 0.030 1 451 46 46 TYR HE1 H 6.719 0.030 1 452 46 46 TYR HE2 H 6.719 0.030 1 453 46 46 TYR C C 173.740 0.300 1 454 46 46 TYR CA C 56.053 0.300 1 455 46 46 TYR CB C 41.861 0.300 1 456 46 46 TYR CD1 C 133.306 0.300 1 457 46 46 TYR CD2 C 133.306 0.300 1 458 46 46 TYR CE1 C 117.883 0.300 1 459 46 46 TYR CE2 C 117.883 0.300 1 460 46 46 TYR N N 120.393 0.300 1 461 47 47 GLN H H 8.857 0.030 1 462 47 47 GLN HA H 4.778 0.030 1 463 47 47 GLN HB2 H 2.062 0.030 2 464 47 47 GLN HB3 H 1.455 0.030 2 465 47 47 GLN HG2 H 2.125 0.030 2 466 47 47 GLN HG3 H 2.083 0.030 2 467 47 47 GLN HE21 H 8.160 0.030 2 468 47 47 GLN HE22 H 6.560 0.030 2 469 47 47 GLN C C 171.815 0.300 1 470 47 47 GLN CA C 51.399 0.300 1 471 47 47 GLN CB C 31.941 0.300 1 472 47 47 GLN CG C 33.702 0.300 1 473 47 47 GLN N N 129.847 0.300 1 474 47 47 GLN NE2 N 112.833 0.300 1 475 48 48 PRO HA H 4.124 0.030 1 476 48 48 PRO HB2 H 2.407 0.030 2 477 48 48 PRO HB3 H 1.922 0.030 2 478 48 48 PRO HG2 H 2.039 0.030 2 479 48 48 PRO HG3 H 1.991 0.030 2 480 48 48 PRO HD2 H 3.920 0.030 2 481 48 48 PRO HD3 H 3.789 0.030 2 482 48 48 PRO C C 176.424 0.300 1 483 48 48 PRO CA C 61.944 0.300 1 484 48 48 PRO CB C 32.589 0.300 1 485 48 48 PRO CG C 27.275 0.300 1 486 48 48 PRO CD C 50.983 0.300 1 487 49 49 ALA H H 8.518 0.030 1 488 49 49 ALA HA H 3.970 0.030 1 489 49 49 ALA HB H 1.501 0.030 1 490 49 49 ALA C C 177.204 0.300 1 491 49 49 ALA CA C 52.882 0.300 1 492 49 49 ALA CB C 19.566 0.300 1 493 49 49 ALA N N 122.952 0.300 1 494 50 50 SER H H 8.766 0.030 1 495 50 50 SER HA H 4.813 0.030 1 496 50 50 SER HB2 H 4.110 0.030 2 497 50 50 SER HB3 H 3.775 0.030 2 498 50 50 SER C C 174.558 0.300 1 499 50 50 SER CA C 56.748 0.300 1 500 50 50 SER CB C 66.586 0.300 1 501 50 50 SER N N 117.905 0.300 1 502 51 51 ASP H H 8.668 0.030 1 503 51 51 ASP HA H 4.340 0.030 1 504 51 51 ASP HB2 H 2.544 0.030 1 505 51 51 ASP HB3 H 2.544 0.030 1 506 51 51 ASP C C 176.707 0.300 1 507 51 51 ASP CA C 56.382 0.300 1 508 51 51 ASP CB C 40.146 0.300 1 509 51 51 ASP N N 118.160 0.300 1 510 52 52 HIS H H 7.940 0.030 1 511 52 52 HIS HA H 4.838 0.030 1 512 52 52 HIS HB2 H 3.147 0.030 1 513 52 52 HIS HB3 H 3.147 0.030 1 514 52 52 HIS HD2 H 7.113 0.030 1 515 52 52 HIS HE1 H 8.086 0.030 1 516 52 52 HIS C C 174.578 0.300 1 517 52 52 HIS CA C 55.344 0.300 1 518 52 52 HIS CB C 31.183 0.300 1 519 52 52 HIS CD2 C 120.273 0.300 1 520 52 52 HIS CE1 C 138.070 0.300 1 521 52 52 HIS N N 113.447 0.300 1 522 53 53 SER H H 7.370 0.030 1 523 53 53 SER HA H 5.005 0.030 1 524 53 53 SER HB2 H 3.803 0.030 2 525 53 53 SER HB3 H 3.728 0.030 2 526 53 53 SER C C 171.026 0.300 1 527 53 53 SER CA C 56.185 0.300 1 528 53 53 SER CB C 64.720 0.300 1 529 53 53 SER N N 116.696 0.300 1 530 54 54 PRO HA H 4.700 0.030 1 531 54 54 PRO HB2 H 2.328 0.030 2 532 54 54 PRO HB3 H 2.136 0.030 2 533 54 54 PRO HG2 H 2.045 0.030 2 534 54 54 PRO HG3 H 1.927 0.030 2 535 54 54 PRO HD2 H 3.741 0.030 1 536 54 54 PRO HD3 H 3.741 0.030 1 537 54 54 PRO C C 176.303 0.300 1 538 54 54 PRO CA C 61.837 0.300 1 539 54 54 PRO CB C 32.646 0.300 1 540 54 54 PRO CG C 26.806 0.300 1 541 54 54 PRO CD C 50.573 0.300 1 542 55 55 ALA H H 8.526 0.030 1 543 55 55 ALA HA H 4.335 0.030 1 544 55 55 ALA HB H 1.406 0.030 1 545 55 55 ALA C C 177.265 0.300 1 546 55 55 ALA CA C 52.366 0.300 1 547 55 55 ALA CB C 19.762 0.300 1 548 55 55 ALA N N 122.617 0.300 1 549 56 56 ALA H H 8.611 0.030 1 550 56 56 ALA HA H 4.632 0.030 1 551 56 56 ALA HB H 1.374 0.030 1 552 56 56 ALA C C 174.376 0.300 1 553 56 56 ALA CA C 51.544 0.300 1 554 56 56 ALA CB C 23.175 0.300 1 555 56 56 ALA N N 123.508 0.300 1 556 57 57 GLU H H 8.092 0.030 1 557 57 57 GLU HA H 5.615 0.030 1 558 57 57 GLU HB2 H 2.000 0.030 2 559 57 57 GLU HB3 H 1.874 0.030 2 560 57 57 GLU HG2 H 2.123 0.030 2 561 57 57 GLU HG3 H 1.933 0.030 2 562 57 57 GLU C C 175.690 0.300 1 563 57 57 GLU CA C 54.220 0.300 1 564 57 57 GLU CB C 34.010 0.300 1 565 57 57 GLU CG C 36.672 0.300 1 566 57 57 GLU N N 118.032 0.300 1 567 58 58 GLY H H 8.552 0.030 1 568 58 58 GLY HA2 H 4.027 0.030 2 569 58 58 GLY HA3 H 3.903 0.030 2 570 58 58 GLY C C 170.468 0.300 1 571 58 58 GLY CA C 45.583 0.300 1 572 58 58 GLY N N 110.646 0.300 1 573 59 59 TRP H H 8.818 0.030 1 574 59 59 TRP HA H 5.487 0.030 1 575 59 59 TRP HB2 H 2.974 0.030 2 576 59 59 TRP HB3 H 2.897 0.030 2 577 59 59 TRP HD1 H 7.553 0.030 1 578 59 59 TRP HE1 H 10.345 0.030 1 579 59 59 TRP HE3 H 7.135 0.030 1 580 59 59 TRP HZ2 H 7.475 0.030 1 581 59 59 TRP HZ3 H 6.793 0.030 1 582 59 59 TRP HH2 H 7.043 0.030 1 583 59 59 TRP C C 176.235 0.300 1 584 59 59 TRP CA C 57.291 0.300 1 585 59 59 TRP CB C 30.706 0.300 1 586 59 59 TRP CD1 C 128.465 0.300 1 587 59 59 TRP CE3 C 121.083 0.300 1 588 59 59 TRP CZ2 C 114.811 0.300 1 589 59 59 TRP CZ3 C 122.558 0.300 1 590 59 59 TRP CH2 C 123.846 0.300 1 591 59 59 TRP N N 121.726 0.300 1 592 59 59 TRP NE1 N 130.487 0.300 1 593 60 60 VAL H H 9.151 0.030 1 594 60 60 VAL HA H 4.622 0.030 1 595 60 60 VAL HB H 1.760 0.030 1 596 60 60 VAL HG1 H 0.942 0.030 1 597 60 60 VAL HG2 H 0.645 0.030 1 598 60 60 VAL C C 172.746 0.300 1 599 60 60 VAL CA C 57.932 0.300 1 600 60 60 VAL CB C 34.150 0.300 1 601 60 60 VAL CG1 C 22.916 0.300 1 602 60 60 VAL CG2 C 19.165 0.300 1 603 60 60 VAL N N 111.028 0.300 1 604 61 61 PRO HA H 4.982 0.030 1 605 61 61 PRO HB2 H 2.372 0.030 2 606 61 61 PRO HB3 H 1.849 0.030 2 607 61 61 PRO HG2 H 1.844 0.030 2 608 61 61 PRO HG3 H 1.740 0.030 2 609 61 61 PRO HD2 H 2.722 0.030 2 610 61 61 PRO HD3 H 2.407 0.030 2 611 61 61 PRO C C 177.937 0.300 1 612 61 61 PRO CA C 63.619 0.300 1 613 61 61 PRO CB C 31.846 0.300 1 614 61 61 PRO CG C 28.782 0.300 1 615 61 61 PRO CD C 49.559 0.300 1 616 62 62 GLY H H 8.840 0.030 1 617 62 62 GLY HA2 H 3.857 0.030 1 618 62 62 GLY HA3 H 3.857 0.030 1 619 62 62 GLY C C 176.195 0.300 1 620 62 62 GLY CA C 47.964 0.300 1 621 62 62 GLY N N 110.264 0.300 1 622 63 63 SER H H 7.985 0.030 1 623 63 63 SER HA H 4.297 0.030 1 624 63 63 SER HB2 H 4.026 0.030 2 625 63 63 SER HB3 H 3.930 0.030 2 626 63 63 SER C C 176.215 0.300 1 627 63 63 SER CA C 59.718 0.300 1 628 63 63 SER CB C 62.683 0.300 1 629 63 63 SER N N 111.410 0.300 1 630 64 64 ILE H H 7.175 0.030 1 631 64 64 ILE HA H 4.549 0.030 1 632 64 64 ILE HB H 2.486 0.030 1 633 64 64 ILE HG12 H 1.602 0.030 2 634 64 64 ILE HG13 H 1.223 0.030 2 635 64 64 ILE HG2 H 0.828 0.030 1 636 64 64 ILE HD1 H 0.768 0.030 1 637 64 64 ILE C C 173.660 0.300 1 638 64 64 ILE CA C 61.127 0.300 1 639 64 64 ILE CB C 37.402 0.300 1 640 64 64 ILE CG1 C 25.427 0.300 1 641 64 64 ILE CG2 C 18.452 0.300 1 642 64 64 ILE CD1 C 16.101 0.300 1 643 64 64 ILE N N 114.541 0.300 1 644 65 65 LEU H H 7.488 0.030 1 645 65 65 LEU HA H 5.354 0.030 1 646 65 65 LEU HB2 H 1.878 0.030 2 647 65 65 LEU HB3 H 1.181 0.030 2 648 65 65 LEU HG H 1.623 0.030 1 649 65 65 LEU HD1 H 0.704 0.030 1 650 65 65 LEU HD2 H 0.591 0.030 1 651 65 65 LEU C C 176.013 0.300 1 652 65 65 LEU CA C 53.159 0.300 1 653 65 65 LEU CB C 45.153 0.300 1 654 65 65 LEU CG C 26.391 0.300 1 655 65 65 LEU CD1 C 26.412 0.300 1 656 65 65 LEU CD2 C 24.518 0.300 1 657 65 65 LEU N N 121.343 0.300 1 658 66 66 ALA H H 9.250 0.030 1 659 66 66 ALA HA H 4.943 0.030 1 660 66 66 ALA HB H 1.339 0.030 1 661 66 66 ALA C C 174.183 0.300 1 662 66 66 ALA CA C 49.387 0.300 1 663 66 66 ALA CB C 21.238 0.300 1 664 66 66 ALA N N 124.194 0.300 1 665 67 67 PRO HA H 4.746 0.030 1 666 67 67 PRO HB2 H 2.377 0.030 2 667 67 67 PRO HB3 H 1.908 0.030 2 668 67 67 PRO HG2 H 2.115 0.030 2 669 67 67 PRO HG3 H 1.994 0.030 2 670 67 67 PRO HD2 H 3.813 0.030 2 671 67 67 PRO HD3 H 3.652 0.030 2 672 67 67 PRO C C 176.384 0.300 1 673 67 67 PRO CA C 63.825 0.300 1 674 67 67 PRO CB C 32.126 0.300 1 675 67 67 PRO CG C 27.857 0.300 1 676 67 67 PRO CD C 50.505 0.300 1 677 68 68 PHE H H 8.315 0.030 1 678 68 68 PHE HA H 4.700 0.030 1 679 68 68 PHE HB2 H 2.960 0.030 2 680 68 68 PHE HB3 H 2.839 0.030 2 681 68 68 PHE HD1 H 7.199 0.030 1 682 68 68 PHE HD2 H 7.199 0.030 1 683 68 68 PHE HE1 H 7.323 0.030 1 684 68 68 PHE HE2 H 7.323 0.030 1 685 68 68 PHE HZ H 7.285 0.030 1 686 68 68 PHE C C 175.245 0.300 1 687 68 68 PHE CA C 57.758 0.300 1 688 68 68 PHE CB C 40.697 0.300 1 689 68 68 PHE CD1 C 131.872 0.300 1 690 68 68 PHE CD2 C 131.872 0.300 1 691 68 68 PHE CE1 C 131.704 0.300 1 692 68 68 PHE CE2 C 131.704 0.300 1 693 68 68 PHE CZ C 129.962 0.300 1 694 68 68 PHE N N 122.999 0.300 1 695 69 69 SER H H 8.219 0.030 1 696 69 69 SER HA H 4.388 0.030 1 697 69 69 SER HB2 H 3.731 0.030 1 698 69 69 SER HB3 H 3.731 0.030 1 699 69 69 SER C C 173.787 0.300 1 700 69 69 SER CA C 57.583 0.300 1 701 69 69 SER CB C 63.982 0.300 1 702 69 69 SER N N 120.707 0.300 1 703 70 70 GLY H H 7.159 0.030 1 704 70 70 GLY HA2 H 3.947 0.030 1 705 70 70 GLY HA3 H 3.947 0.030 1 706 70 70 GLY C C 171.357 0.300 1 707 70 70 GLY CA C 44.622 0.300 1 708 70 70 GLY N N 109.927 0.300 1 709 71 71 PRO HA H 4.498 0.030 1 710 71 71 PRO HB2 H 2.325 0.030 2 711 71 71 PRO HB3 H 2.004 0.030 2 712 71 71 PRO HG2 H 2.056 0.030 1 713 71 71 PRO HG3 H 2.056 0.030 1 714 71 71 PRO HD2 H 3.638 0.030 1 715 71 71 PRO HD3 H 3.638 0.030 1 716 71 71 PRO CA C 63.181 0.300 1 717 71 71 PRO CB C 32.241 0.300 1 718 71 71 PRO CG C 27.205 0.300 1 719 71 71 PRO CD C 49.792 0.300 1 stop_ save_