data_10241 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the SH3 domain of human rho guanine exchange factor (GEF) 16 ; _BMRB_accession_number 10241 _BMRB_flat_file_name bmr10241.str _Entry_type new _Submission_date 2008-10-24 _Accession_date 2008-10-28 _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 Sato M. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 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" 426 "13C chemical shifts" 319 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the SH3 domain of human rho guanine exchange factor (GEF) 16 ; _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 Sato M. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rho guanine exchange factor (GEF) 16' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; GSSGSSGWQGLSSKGDLPQV EITKAFFAKQADEVTLQQAD VVLVLQQEDGWLYGERLRDG ETGWFPEDFARFISGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 TRP 9 GLN 10 GLY 11 LEU 12 SER 13 SER 14 LYS 15 GLY 16 ASP 17 LEU 18 PRO 19 GLN 20 VAL 21 GLU 22 ILE 23 THR 24 LYS 25 ALA 26 PHE 27 PHE 28 ALA 29 LYS 30 GLN 31 ALA 32 ASP 33 GLU 34 VAL 35 THR 36 LEU 37 GLN 38 GLN 39 ALA 40 ASP 41 VAL 42 VAL 43 LEU 44 VAL 45 LEU 46 GLN 47 GLN 48 GLU 49 ASP 50 GLY 51 TRP 52 LEU 53 TYR 54 GLY 55 GLU 56 ARG 57 LEU 58 ARG 59 ASP 60 GLY 61 GLU 62 THR 63 GLY 64 TRP 65 PHE 66 PRO 67 GLU 68 ASP 69 PHE 70 ALA 71 ARG 72 PHE 73 ILE 74 SER 75 GLY 76 PRO 77 SER 78 SER 79 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1X6B "Solution Structures Of The Sh3 Domain Of Human Rho Guanine Exchange Factor (Gef) 16" 100.00 79 100.00 100.00 2.82e-47 DBJ BAA13745 "neuroblastoma [Homo sapiens]" 86.08 421 97.06 98.53 3.02e-38 DBJ BAG53186 "unnamed protein product [Homo sapiens]" 86.08 709 97.06 98.53 3.86e-37 DBJ BAG58889 "unnamed protein product [Homo sapiens]" 86.08 413 97.06 98.53 5.62e-38 GB AAH02681 "Rho guanine exchange factor (GEF) 16 [Homo sapiens]" 86.08 421 97.06 98.53 3.02e-38 GB AAH51838 "ARHGEF16 protein [Homo sapiens]" 86.08 421 97.06 98.53 2.79e-38 GB AAP35934 "Rho guanine exchange factor (GEF) 16 [Homo sapiens]" 86.08 421 97.06 98.53 3.02e-38 GB AAP36764 "Homo sapiens Rho guanine exchange factor (GEF) 16 [synthetic construct]" 86.08 422 97.06 98.53 2.65e-38 GB AAX29017 "Rho guanine exchange factor, partial [synthetic construct]" 86.08 422 97.06 98.53 2.65e-38 REF NP_055263 "rho guanine nucleotide exchange factor 16 [Homo sapiens]" 86.08 709 97.06 98.53 3.15e-37 REF XP_004024598 "PREDICTED: rho guanine nucleotide exchange factor 16-like, partial [Gorilla gorilla gorilla]" 86.08 218 97.06 98.53 8.62e-39 REF XP_008968944 "PREDICTED: rho guanine nucleotide exchange factor 16 [Pan paniscus]" 86.08 725 97.06 98.53 3.94e-37 REF XP_009234043 "PREDICTED: rho guanine nucleotide exchange factor 16 [Pongo abelii]" 86.08 683 97.06 98.53 2.91e-37 REF XP_009445318 "PREDICTED: rho guanine nucleotide exchange factor 16 [Pan troglodytes]" 86.08 662 97.06 98.53 3.37e-37 SP Q5VV41 "RecName: Full=Rho guanine nucleotide exchange factor 16; AltName: Full=Ephexin-4" 86.08 709 97.06 98.53 3.15e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 'cell free synthesis' . . . . plasmid P040816-12 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 $entity_1 1 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . 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_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . 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_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 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 (4.784ppm at 298K) 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_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 4.486 0.030 1 2 6 6 SER HB2 H 3.888 0.030 2 3 6 6 SER CA C 58.492 0.300 1 4 6 6 SER CB C 64.343 0.300 1 5 7 7 GLY H H 8.044 0.030 1 6 7 7 GLY HA2 H 4.458 0.030 2 7 7 7 GLY HA3 H 3.780 0.030 2 8 7 7 GLY C C 174.131 0.300 1 9 7 7 GLY CA C 45.458 0.300 1 10 7 7 GLY N N 116.867 0.300 1 11 8 8 TRP H H 8.111 0.030 1 12 8 8 TRP HA H 4.626 0.030 1 13 8 8 TRP HB2 H 3.257 0.030 1 14 8 8 TRP HB3 H 3.257 0.030 1 15 8 8 TRP HD1 H 7.250 0.030 1 16 8 8 TRP HE1 H 10.159 0.030 1 17 8 8 TRP HE3 H 7.564 0.030 1 18 8 8 TRP HH2 H 7.180 0.030 1 19 8 8 TRP HZ2 H 7.447 0.030 1 20 8 8 TRP HZ3 H 7.101 0.030 1 21 8 8 TRP C C 176.673 0.300 1 22 8 8 TRP CA C 57.729 0.300 1 23 8 8 TRP CB C 29.413 0.300 1 24 8 8 TRP CD1 C 127.339 0.300 1 25 8 8 TRP CE3 C 120.986 0.300 1 26 8 8 TRP CH2 C 124.739 0.300 1 27 8 8 TRP CZ2 C 114.632 0.300 1 28 8 8 TRP CZ3 C 122.143 0.300 1 29 8 8 TRP N N 121.258 0.300 1 30 8 8 TRP NE1 N 129.645 0.300 1 31 9 9 GLN H H 8.229 0.030 1 32 9 9 GLN HA H 4.133 0.030 1 33 9 9 GLN HB2 H 1.987 0.030 2 34 9 9 GLN HB3 H 1.773 0.030 2 35 9 9 GLN HE21 H 7.334 0.030 2 36 9 9 GLN HE22 H 6.792 0.030 2 37 9 9 GLN HG2 H 2.141 0.030 2 38 9 9 GLN HG3 H 2.058 0.030 2 39 9 9 GLN C C 176.147 0.300 1 40 9 9 GLN CA C 56.283 0.300 1 41 9 9 GLN CB C 29.125 0.300 1 42 9 9 GLN CG C 33.523 0.300 1 43 9 9 GLN N N 122.756 0.300 1 44 9 9 GLN NE2 N 112.298 0.300 1 45 10 10 GLY H H 7.500 0.030 1 46 10 10 GLY HA2 H 3.744 0.030 2 47 10 10 GLY HA3 H 3.714 0.030 2 48 10 10 GLY C C 174.092 0.300 1 49 10 10 GLY CA C 45.335 0.300 1 50 10 10 GLY N N 108.221 0.300 1 51 11 11 LEU H H 8.029 0.030 1 52 11 11 LEU HA H 4.368 0.030 1 53 11 11 LEU HB2 H 1.692 0.030 2 54 11 11 LEU HB3 H 1.633 0.030 2 55 11 11 LEU HD1 H 0.935 0.030 1 56 11 11 LEU HD2 H 0.884 0.030 1 57 11 11 LEU HG H 1.639 0.030 1 58 11 11 LEU C C 177.808 0.300 1 59 11 11 LEU CA C 55.348 0.300 1 60 11 11 LEU CB C 42.515 0.300 1 61 11 11 LEU CD1 C 25.142 0.300 2 62 11 11 LEU CD2 C 23.517 0.300 2 63 11 11 LEU CG C 27.152 0.300 1 64 11 11 LEU N N 121.136 0.300 1 65 12 12 SER H H 8.388 0.030 1 66 12 12 SER HA H 4.370 0.030 1 67 12 12 SER HB2 H 3.893 0.030 1 68 12 12 SER HB3 H 3.893 0.030 1 69 12 12 SER CA C 58.716 0.300 1 70 12 12 SER CB C 63.835 0.300 1 71 12 12 SER N N 116.252 0.300 1 72 13 13 SER HA H 4.481 0.030 1 73 13 13 SER HB2 H 3.925 0.030 1 74 13 13 SER HB3 H 3.925 0.030 1 75 13 13 SER C C 175.161 0.300 1 76 13 13 SER CA C 58.442 0.300 1 77 13 13 SER CB C 63.798 0.300 1 78 14 14 LYS H H 8.372 0.030 1 79 14 14 LYS HA H 4.226 0.030 1 80 14 14 LYS HB2 H 1.866 0.030 2 81 14 14 LYS HB3 H 1.728 0.030 2 82 14 14 LYS HD2 H 1.619 0.030 1 83 14 14 LYS HD3 H 1.619 0.030 1 84 14 14 LYS HE2 H 2.894 0.030 1 85 14 14 LYS HE3 H 2.894 0.030 1 86 14 14 LYS HG2 H 1.425 0.030 2 87 14 14 LYS HG3 H 1.342 0.030 2 88 14 14 LYS C C 177.249 0.300 1 89 14 14 LYS CA C 57.303 0.300 1 90 14 14 LYS CB C 32.694 0.300 1 91 14 14 LYS CD C 29.187 0.300 1 92 14 14 LYS CE C 42.090 0.300 1 93 14 14 LYS CG C 25.159 0.300 1 94 14 14 LYS N N 123.245 0.300 1 95 15 15 GLY H H 8.213 0.030 1 96 15 15 GLY HA2 H 3.924 0.030 1 97 15 15 GLY HA3 H 3.924 0.030 1 98 15 15 GLY C C 173.863 0.300 1 99 15 15 GLY CA C 45.599 0.300 1 100 15 15 GLY N N 107.368 0.300 1 101 16 16 ASP H H 8.091 0.030 1 102 16 16 ASP HA H 4.711 0.030 1 103 16 16 ASP HB2 H 2.780 0.030 2 104 16 16 ASP HB3 H 2.605 0.030 2 105 16 16 ASP C C 176.074 0.300 1 106 16 16 ASP CA C 54.167 0.300 1 107 16 16 ASP CB C 41.155 0.300 1 108 16 16 ASP N N 119.368 0.300 1 109 17 17 LEU H H 7.757 0.030 1 110 17 17 LEU HA H 4.641 0.030 1 111 17 17 LEU HB2 H 1.704 0.030 1 112 17 17 LEU HB3 H 1.704 0.030 1 113 17 17 LEU HD1 H 0.949 0.030 1 114 17 17 LEU HD2 H 1.031 0.030 1 115 17 17 LEU HG H 1.760 0.030 1 116 17 17 LEU C C 174.627 0.300 1 117 17 17 LEU CA C 53.286 0.300 1 118 17 17 LEU CB C 41.003 0.300 1 119 17 17 LEU CD1 C 26.227 0.300 2 120 17 17 LEU CD2 C 22.708 0.300 2 121 17 17 LEU CG C 27.217 0.300 1 122 17 17 LEU N N 122.770 0.300 1 123 18 18 PRO HA H 4.619 0.030 1 124 18 18 PRO HB2 H 2.557 0.030 2 125 18 18 PRO HB3 H 1.970 0.030 2 126 18 18 PRO HD2 H 3.978 0.030 2 127 18 18 PRO HD3 H 3.921 0.030 2 128 18 18 PRO HG2 H 2.200 0.030 2 129 18 18 PRO HG3 H 2.107 0.030 2 130 18 18 PRO C C 175.014 0.300 1 131 18 18 PRO CA C 62.756 0.300 1 132 18 18 PRO CB C 32.631 0.300 1 133 18 18 PRO CD C 50.423 0.300 1 134 18 18 PRO CG C 27.426 0.300 1 135 19 19 GLN H H 8.295 0.030 1 136 19 19 GLN HA H 5.396 0.030 1 137 19 19 GLN HB2 H 1.886 0.030 2 138 19 19 GLN HB3 H 1.803 0.030 2 139 19 19 GLN HE21 H 7.182 0.030 2 140 19 19 GLN HE22 H 6.509 0.030 2 141 19 19 GLN HG2 H 2.422 0.030 2 142 19 19 GLN HG3 H 2.061 0.030 2 143 19 19 GLN C C 176.012 0.300 1 144 19 19 GLN CA C 54.094 0.300 1 145 19 19 GLN CB C 32.478 0.300 1 146 19 19 GLN CG C 34.456 0.300 1 147 19 19 GLN N N 117.612 0.300 1 148 19 19 GLN NE2 N 108.357 0.300 1 149 20 20 VAL H H 9.005 0.030 1 150 20 20 VAL HA H 5.133 0.030 1 151 20 20 VAL HB H 1.641 0.030 1 152 20 20 VAL HG1 H -0.130 0.030 1 153 20 20 VAL HG2 H 0.569 0.030 1 154 20 20 VAL C C 173.875 0.300 1 155 20 20 VAL CA C 57.486 0.300 1 156 20 20 VAL CB C 35.076 0.300 1 157 20 20 VAL CG1 C 20.270 0.300 2 158 20 20 VAL CG2 C 19.231 0.300 2 159 20 20 VAL N N 112.092 0.300 1 160 21 21 GLU H H 8.901 0.030 1 161 21 21 GLU HA H 5.199 0.030 1 162 21 21 GLU HB2 H 1.825 0.030 1 163 21 21 GLU HB3 H 1.825 0.030 1 164 21 21 GLU HG2 H 1.990 0.030 1 165 21 21 GLU HG3 H 1.990 0.030 1 166 21 21 GLU C C 175.780 0.300 1 167 21 21 GLU CA C 53.268 0.300 1 168 21 21 GLU CB C 32.997 0.300 1 169 21 21 GLU CG C 36.794 0.300 1 170 21 21 GLU N N 119.970 0.300 1 171 22 22 ILE H H 8.656 0.030 1 172 22 22 ILE HA H 4.742 0.030 1 173 22 22 ILE HB H 2.247 0.030 1 174 22 22 ILE HD1 H 0.213 0.030 1 175 22 22 ILE HG12 H 1.512 0.030 2 176 22 22 ILE HG13 H 1.028 0.030 2 177 22 22 ILE HG2 H 0.858 0.030 1 178 22 22 ILE C C 179.107 0.300 1 179 22 22 ILE CA C 58.064 0.300 1 180 22 22 ILE CB C 34.481 0.300 1 181 22 22 ILE CD1 C 9.816 0.300 1 182 22 22 ILE CG1 C 26.877 0.300 1 183 22 22 ILE CG2 C 18.451 0.300 1 184 22 22 ILE N N 125.654 0.300 1 185 23 23 THR H H 9.206 0.030 1 186 23 23 THR HA H 4.230 0.030 1 187 23 23 THR HB H 4.254 0.030 1 188 23 23 THR HG2 H 1.097 0.030 1 189 23 23 THR C C 174.481 0.300 1 190 23 23 THR CA C 62.787 0.300 1 191 23 23 THR CB C 68.779 0.300 1 192 23 23 THR CG2 C 22.564 0.300 1 193 23 23 THR N N 122.259 0.300 1 194 24 24 LYS H H 7.443 0.030 1 195 24 24 LYS HA H 4.332 0.030 1 196 24 24 LYS HB2 H 1.630 0.030 2 197 24 24 LYS HB3 H 1.564 0.030 2 198 24 24 LYS HD2 H 1.233 0.030 1 199 24 24 LYS HD3 H 1.233 0.030 1 200 24 24 LYS HE2 H 2.447 0.030 2 201 24 24 LYS HE3 H 2.104 0.030 2 202 24 24 LYS HG2 H 1.255 0.030 1 203 24 24 LYS HG3 H 1.255 0.030 1 204 24 24 LYS C C 172.169 0.300 1 205 24 24 LYS CA C 55.154 0.300 1 206 24 24 LYS CB C 35.137 0.300 1 207 24 24 LYS CD C 29.363 0.300 1 208 24 24 LYS CE C 41.632 0.300 1 209 24 24 LYS CG C 23.717 0.300 1 210 24 24 LYS N N 121.874 0.300 1 211 25 25 ALA H H 8.259 0.030 1 212 25 25 ALA HA H 3.914 0.030 1 213 25 25 ALA HB H 1.348 0.030 1 214 25 25 ALA C C 176.411 0.300 1 215 25 25 ALA CA C 53.409 0.300 1 216 25 25 ALA CB C 19.113 0.300 1 217 25 25 ALA N N 121.708 0.300 1 218 26 26 PHE H H 8.058 0.030 1 219 26 26 PHE HA H 4.742 0.030 1 220 26 26 PHE HB2 H 2.855 0.030 2 221 26 26 PHE HB3 H 2.459 0.030 2 222 26 26 PHE HD1 H 7.129 0.030 1 223 26 26 PHE HD2 H 7.129 0.030 1 224 26 26 PHE HE1 H 7.459 0.030 1 225 26 26 PHE HE2 H 7.459 0.030 1 226 26 26 PHE HZ H 7.587 0.030 1 227 26 26 PHE C C 172.769 0.300 1 228 26 26 PHE CA C 56.354 0.300 1 229 26 26 PHE CB C 42.608 0.300 1 230 26 26 PHE CD1 C 132.695 0.300 1 231 26 26 PHE CD2 C 132.695 0.300 1 232 26 26 PHE CE1 C 131.739 0.300 1 233 26 26 PHE CE2 C 131.739 0.300 1 234 26 26 PHE CZ C 130.131 0.300 1 235 26 26 PHE N N 121.151 0.300 1 236 27 27 PHE H H 7.752 0.030 1 237 27 27 PHE HA H 4.469 0.030 1 238 27 27 PHE HB2 H 2.854 0.030 2 239 27 27 PHE HB3 H 2.637 0.030 2 240 27 27 PHE HD1 H 7.224 0.030 1 241 27 27 PHE HD2 H 7.224 0.030 1 242 27 27 PHE HE1 H 7.304 0.030 1 243 27 27 PHE HE2 H 7.304 0.030 1 244 27 27 PHE HZ H 7.264 0.030 1 245 27 27 PHE C C 173.594 0.300 1 246 27 27 PHE CA C 56.088 0.300 1 247 27 27 PHE CB C 39.425 0.300 1 248 27 27 PHE CD1 C 132.168 0.300 1 249 27 27 PHE CD2 C 132.168 0.300 1 250 27 27 PHE CE1 C 131.158 0.300 1 251 27 27 PHE CE2 C 131.158 0.300 1 252 27 27 PHE CZ C 129.623 0.300 1 253 27 27 PHE N N 125.818 0.300 1 254 28 28 ALA H H 8.045 0.030 1 255 28 28 ALA HA H 4.002 0.030 1 256 28 28 ALA HB H 1.304 0.030 1 257 28 28 ALA C C 178.303 0.300 1 258 28 28 ALA CA C 52.898 0.300 1 259 28 28 ALA CB C 20.853 0.300 1 260 28 28 ALA N N 126.105 0.300 1 261 29 29 LYS H H 9.282 0.030 1 262 29 29 LYS HA H 4.524 0.030 1 263 29 29 LYS HB2 H 2.007 0.030 2 264 29 29 LYS HB3 H 1.961 0.030 2 265 29 29 LYS HD2 H 1.778 0.030 1 266 29 29 LYS HD3 H 1.778 0.030 1 267 29 29 LYS HE2 H 3.069 0.030 1 268 29 29 LYS HE3 H 3.069 0.030 1 269 29 29 LYS HG2 H 1.562 0.030 1 270 29 29 LYS HG3 H 1.562 0.030 1 271 29 29 LYS C C 176.347 0.300 1 272 29 29 LYS CA C 56.187 0.300 1 273 29 29 LYS CB C 34.585 0.300 1 274 29 29 LYS CD C 28.826 0.300 1 275 29 29 LYS CE C 42.258 0.300 1 276 29 29 LYS CG C 24.706 0.300 1 277 29 29 LYS N N 120.760 0.300 1 278 30 30 GLN H H 7.738 0.030 1 279 30 30 GLN HA H 4.657 0.030 1 280 30 30 GLN HB2 H 2.346 0.030 2 281 30 30 GLN HB3 H 1.836 0.030 2 282 30 30 GLN HE21 H 7.895 0.030 2 283 30 30 GLN HE22 H 6.724 0.030 2 284 30 30 GLN HG2 H 2.410 0.030 2 285 30 30 GLN HG3 H 2.288 0.030 2 286 30 30 GLN C C 177.059 0.300 1 287 30 30 GLN CA C 53.885 0.300 1 288 30 30 GLN CB C 31.349 0.300 1 289 30 30 GLN CG C 33.111 0.300 1 290 30 30 GLN N N 116.957 0.300 1 291 30 30 GLN NE2 N 113.089 0.300 1 292 31 31 ALA H H 8.719 0.030 1 293 31 31 ALA HA H 4.189 0.030 1 294 31 31 ALA HB H 1.498 0.030 1 295 31 31 ALA C C 177.686 0.300 1 296 31 31 ALA CA C 54.960 0.300 1 297 31 31 ALA CB C 18.859 0.300 1 298 31 31 ALA N N 122.985 0.300 1 299 32 32 ASP H H 8.436 0.030 1 300 32 32 ASP HA H 4.904 0.030 1 301 32 32 ASP HB2 H 3.151 0.030 2 302 32 32 ASP HB3 H 2.981 0.030 2 303 32 32 ASP C C 176.845 0.300 1 304 32 32 ASP CA C 54.044 0.300 1 305 32 32 ASP CB C 40.166 0.300 1 306 32 32 ASP N N 113.224 0.300 1 307 33 33 GLU H H 7.632 0.030 1 308 33 33 GLU HA H 5.578 0.030 1 309 33 33 GLU HB2 H 2.525 0.030 1 310 33 33 GLU HB3 H 2.525 0.030 1 311 33 33 GLU HG2 H 2.696 0.030 2 312 33 33 GLU HG3 H 2.446 0.030 2 313 33 33 GLU C C 175.518 0.300 1 314 33 33 GLU CA C 55.437 0.300 1 315 33 33 GLU CB C 33.079 0.300 1 316 33 33 GLU CG C 36.927 0.300 1 317 33 33 GLU N N 119.902 0.300 1 318 34 34 VAL H H 8.311 0.030 1 319 34 34 VAL HA H 4.791 0.030 1 320 34 34 VAL HB H 1.604 0.030 1 321 34 34 VAL HG1 H 0.772 0.030 1 322 34 34 VAL HG2 H 0.786 0.030 1 323 34 34 VAL C C 171.861 0.300 1 324 34 34 VAL CA C 58.152 0.300 1 325 34 34 VAL CB C 35.881 0.300 1 326 34 34 VAL CG1 C 18.566 0.300 2 327 34 34 VAL CG2 C 21.245 0.300 2 328 34 34 VAL N N 119.872 0.300 1 329 35 35 THR H H 8.047 0.030 1 330 35 35 THR HA H 4.559 0.030 1 331 35 35 THR HB H 4.054 0.030 1 332 35 35 THR HG2 H 1.183 0.030 1 333 35 35 THR C C 174.643 0.300 1 334 35 35 THR CA C 62.859 0.300 1 335 35 35 THR CB C 69.626 0.300 1 336 35 35 THR CG2 C 22.593 0.300 1 337 35 35 THR N N 123.767 0.300 1 338 36 36 LEU H H 9.001 0.030 1 339 36 36 LEU HA H 4.571 0.030 1 340 36 36 LEU HB2 H 1.479 0.030 2 341 36 36 LEU HB3 H 1.376 0.030 2 342 36 36 LEU HD1 H -0.063 0.030 1 343 36 36 LEU HD2 H 0.552 0.030 1 344 36 36 LEU HG H 1.566 0.030 1 345 36 36 LEU C C 176.087 0.300 1 346 36 36 LEU CA C 53.374 0.300 1 347 36 36 LEU CB C 47.954 0.300 1 348 36 36 LEU CD1 C 26.144 0.300 2 349 36 36 LEU CD2 C 23.647 0.300 2 350 36 36 LEU CG C 25.528 0.300 1 351 36 36 LEU N N 127.439 0.300 1 352 37 37 GLN H H 8.889 0.030 1 353 37 37 GLN HA H 4.298 0.030 1 354 37 37 GLN HB2 H 1.995 0.030 2 355 37 37 GLN HB3 H 1.859 0.030 2 356 37 37 GLN HE21 H 7.425 0.030 2 357 37 37 GLN HE22 H 6.701 0.030 2 358 37 37 GLN HG2 H 2.312 0.030 1 359 37 37 GLN HG3 H 2.312 0.030 1 360 37 37 GLN C C 175.508 0.300 1 361 37 37 GLN CA C 53.621 0.300 1 362 37 37 GLN CB C 30.567 0.300 1 363 37 37 GLN CG C 34.265 0.300 1 364 37 37 GLN N N 121.687 0.300 1 365 37 37 GLN NE2 N 111.948 0.300 1 366 38 38 GLN H H 8.517 0.030 1 367 38 38 GLN HA H 3.378 0.030 1 368 38 38 GLN HB2 H 1.929 0.030 2 369 38 38 GLN HB3 H 1.797 0.030 2 370 38 38 GLN HE21 H 7.520 0.030 2 371 38 38 GLN HE22 H 6.876 0.030 2 372 38 38 GLN HG2 H 2.195 0.030 1 373 38 38 GLN HG3 H 2.195 0.030 1 374 38 38 GLN C C 176.738 0.300 1 375 38 38 GLN CA C 58.584 0.300 1 376 38 38 GLN CB C 28.151 0.300 1 377 38 38 GLN CG C 33.853 0.300 1 378 38 38 GLN N N 120.664 0.300 1 379 38 38 GLN NE2 N 111.690 0.300 1 380 39 39 ALA H H 9.200 0.030 1 381 39 39 ALA HA H 3.948 0.030 1 382 39 39 ALA HB H 1.641 0.030 1 383 39 39 ALA C C 177.251 0.300 1 384 39 39 ALA CA C 54.731 0.300 1 385 39 39 ALA CB C 17.134 0.300 1 386 39 39 ALA N N 123.253 0.300 1 387 40 40 ASP H H 8.025 0.030 1 388 40 40 ASP HA H 4.498 0.030 1 389 40 40 ASP HB2 H 2.763 0.030 2 390 40 40 ASP HB3 H 2.024 0.030 2 391 40 40 ASP C C 175.010 0.300 1 392 40 40 ASP CA C 56.407 0.300 1 393 40 40 ASP CB C 41.713 0.300 1 394 40 40 ASP N N 121.075 0.300 1 395 41 41 VAL H H 7.518 0.030 1 396 41 41 VAL HA H 5.060 0.030 1 397 41 41 VAL HB H 1.859 0.030 1 398 41 41 VAL HG1 H 0.880 0.030 1 399 41 41 VAL HG2 H 0.993 0.030 1 400 41 41 VAL C C 176.546 0.300 1 401 41 41 VAL CA C 61.818 0.300 1 402 41 41 VAL CB C 32.997 0.300 1 403 41 41 VAL CG1 C 21.834 0.300 2 404 41 41 VAL CG2 C 21.601 0.300 2 405 41 41 VAL N N 119.767 0.300 1 406 42 42 VAL H H 9.086 0.030 1 407 42 42 VAL HA H 4.528 0.030 1 408 42 42 VAL HB H 1.585 0.030 1 409 42 42 VAL HG1 H 0.630 0.030 1 410 42 42 VAL HG2 H 0.359 0.030 1 411 42 42 VAL C C 173.762 0.300 1 412 42 42 VAL CA C 60.363 0.300 1 413 42 42 VAL CB C 35.736 0.300 1 414 42 42 VAL CG1 C 20.904 0.300 2 415 42 42 VAL CG2 C 21.575 0.300 2 416 42 42 VAL N N 129.212 0.300 1 417 43 43 LEU H H 8.855 0.030 1 418 43 43 LEU HA H 4.651 0.030 1 419 43 43 LEU HB2 H 1.751 0.030 2 420 43 43 LEU HB3 H 1.578 0.030 2 421 43 43 LEU HD1 H 0.911 0.030 1 422 43 43 LEU HD2 H 0.877 0.030 1 423 43 43 LEU HG H 1.530 0.030 1 424 43 43 LEU C C 175.853 0.300 1 425 43 43 LEU CA C 54.132 0.300 1 426 43 43 LEU CB C 44.039 0.300 1 427 43 43 LEU CD1 C 25.281 0.300 2 428 43 43 LEU CD2 C 25.528 0.300 2 429 43 43 LEU CG C 26.923 0.300 1 430 43 43 LEU N N 128.624 0.300 1 431 44 44 VAL H H 8.835 0.030 1 432 44 44 VAL HA H 3.837 0.030 1 433 44 44 VAL HB H 2.044 0.030 1 434 44 44 VAL HG1 H 0.941 0.030 1 435 44 44 VAL HG2 H 0.856 0.030 1 436 44 44 VAL C C 174.445 0.300 1 437 44 44 VAL CA C 64.603 0.300 1 438 44 44 VAL CB C 32.325 0.300 1 439 44 44 VAL CG1 C 22.564 0.300 2 440 44 44 VAL CG2 C 23.965 0.300 2 441 44 44 VAL N N 126.525 0.300 1 442 45 45 LEU H H 9.166 0.030 1 443 45 45 LEU HA H 4.488 0.030 1 444 45 45 LEU HB2 H 1.652 0.030 1 445 45 45 LEU HB3 H 1.652 0.030 1 446 45 45 LEU HD1 H 0.787 0.030 1 447 45 45 LEU HD2 H 0.818 0.030 1 448 45 45 LEU HG H 1.657 0.030 1 449 45 45 LEU C C 177.820 0.300 1 450 45 45 LEU CA C 56.137 0.300 1 451 45 45 LEU CB C 43.957 0.300 1 452 45 45 LEU CD1 C 25.374 0.300 2 453 45 45 LEU CD2 C 23.494 0.300 2 454 45 45 LEU CG C 27.793 0.300 1 455 45 45 LEU N N 127.543 0.300 1 456 46 46 GLN H H 8.074 0.030 1 457 46 46 GLN HA H 4.643 0.030 1 458 46 46 GLN HB2 H 2.016 0.030 2 459 46 46 GLN HB3 H 1.882 0.030 2 460 46 46 GLN HE21 H 7.252 0.030 2 461 46 46 GLN HE22 H 6.740 0.030 2 462 46 46 GLN HG2 H 2.359 0.030 2 463 46 46 GLN HG3 H 2.233 0.030 2 464 46 46 GLN C C 173.225 0.300 1 465 46 46 GLN CA C 55.277 0.300 1 466 46 46 GLN CB C 33.285 0.300 1 467 46 46 GLN CG C 34.100 0.300 1 468 46 46 GLN N N 115.961 0.300 1 469 46 46 GLN NE2 N 110.671 0.300 1 470 47 47 GLN H H 8.683 0.030 1 471 47 47 GLN HA H 5.194 0.030 1 472 47 47 GLN HB2 H 2.124 0.030 2 473 47 47 GLN HB3 H 1.892 0.030 2 474 47 47 GLN HE21 H 7.738 0.030 2 475 47 47 GLN HE22 H 6.681 0.030 2 476 47 47 GLN HG2 H 2.308 0.030 1 477 47 47 GLN HG3 H 2.308 0.030 1 478 47 47 GLN C C 174.366 0.300 1 479 47 47 GLN CA C 55.243 0.300 1 480 47 47 GLN CB C 31.473 0.300 1 481 47 47 GLN CG C 33.337 0.300 1 482 47 47 GLN N N 121.742 0.300 1 483 47 47 GLN NE2 N 110.865 0.300 1 484 48 48 GLU H H 9.201 0.030 1 485 48 48 GLU HA H 4.669 0.030 1 486 48 48 GLU HB2 H 2.106 0.030 2 487 48 48 GLU HB3 H 1.992 0.030 2 488 48 48 GLU HG2 H 2.228 0.030 1 489 48 48 GLU HG3 H 2.228 0.030 1 490 48 48 GLU C C 175.622 0.300 1 491 48 48 GLU CA C 56.134 0.300 1 492 48 48 GLU CB C 33.098 0.300 1 493 48 48 GLU CG C 36.049 0.300 1 494 48 48 GLU N N 124.529 0.300 1 495 49 49 ASP H H 9.177 0.030 1 496 49 49 ASP HA H 4.424 0.030 1 497 49 49 ASP HB2 H 2.963 0.030 2 498 49 49 ASP HB3 H 2.585 0.030 2 499 49 49 ASP C C 175.771 0.300 1 500 49 49 ASP CA C 56.001 0.300 1 501 49 49 ASP CB C 40.478 0.300 1 502 49 49 ASP N N 125.649 0.300 1 503 50 50 GLY H H 8.750 0.030 1 504 50 50 GLY HA2 H 4.266 0.030 2 505 50 50 GLY HA3 H 3.753 0.030 2 506 50 50 GLY C C 174.455 0.300 1 507 50 50 GLY CA C 45.969 0.300 1 508 50 50 GLY N N 108.057 0.300 1 509 51 51 TRP H H 8.427 0.030 1 510 51 51 TRP HA H 4.877 0.030 1 511 51 51 TRP HB2 H 3.466 0.030 2 512 51 51 TRP HB3 H 3.018 0.030 2 513 51 51 TRP HD1 H 7.354 0.030 1 514 51 51 TRP HE1 H 10.051 0.030 1 515 51 51 TRP HE3 H 7.464 0.030 1 516 51 51 TRP HH2 H 7.368 0.030 1 517 51 51 TRP HZ2 H 7.506 0.030 1 518 51 51 TRP HZ3 H 6.864 0.030 1 519 51 51 TRP C C 173.525 0.300 1 520 51 51 TRP CA C 57.270 0.300 1 521 51 51 TRP CB C 32.690 0.300 1 522 51 51 TRP CD1 C 127.226 0.300 1 523 51 51 TRP CE3 C 119.704 0.300 1 524 51 51 TRP CH2 C 125.181 0.300 1 525 51 51 TRP CZ2 C 114.598 0.300 1 526 51 51 TRP CZ3 C 120.866 0.300 1 527 51 51 TRP N N 122.784 0.300 1 528 51 51 TRP NE1 N 130.168 0.300 1 529 52 52 LEU H H 9.368 0.030 1 530 52 52 LEU HA H 4.987 0.030 1 531 52 52 LEU HB2 H 0.654 0.030 2 532 52 52 LEU HB3 H 0.342 0.030 2 533 52 52 LEU HD1 H 0.954 0.030 1 534 52 52 LEU HD2 H 0.623 0.030 1 535 52 52 LEU HG H 1.183 0.030 1 536 52 52 LEU C C 173.005 0.300 1 537 52 52 LEU CA C 52.634 0.300 1 538 52 52 LEU CB C 43.833 0.300 1 539 52 52 LEU CD1 C 24.143 0.300 2 540 52 52 LEU CD2 C 26.467 0.300 2 541 52 52 LEU CG C 27.409 0.300 1 542 52 52 LEU N N 121.750 0.300 1 543 53 53 TYR H H 8.267 0.030 1 544 53 53 TYR HA H 4.513 0.030 1 545 53 53 TYR HB2 H 1.848 0.030 2 546 53 53 TYR HB3 H -0.007 0.030 2 547 53 53 TYR HD1 H 5.627 0.030 1 548 53 53 TYR HD2 H 5.627 0.030 1 549 53 53 TYR HE1 H 6.551 0.030 1 550 53 53 TYR HE2 H 6.551 0.030 1 551 53 53 TYR C C 176.111 0.300 1 552 53 53 TYR CA C 55.283 0.300 1 553 53 53 TYR CB C 39.251 0.300 1 554 53 53 TYR CD1 C 132.359 0.300 1 555 53 53 TYR CD2 C 132.359 0.300 1 556 53 53 TYR CE1 C 117.224 0.300 1 557 53 53 TYR CE2 C 117.224 0.300 1 558 53 53 TYR N N 122.457 0.300 1 559 54 54 GLY H H 8.238 0.030 1 560 54 54 GLY HA2 H 4.706 0.030 2 561 54 54 GLY HA3 H 3.802 0.030 2 562 54 54 GLY C C 168.928 0.300 1 563 54 54 GLY CA C 45.792 0.300 1 564 54 54 GLY N N 112.598 0.300 1 565 55 55 GLU H H 8.400 0.030 1 566 55 55 GLU HA H 4.718 0.030 1 567 55 55 GLU HB2 H 1.811 0.030 2 568 55 55 GLU HB3 H 1.722 0.030 2 569 55 55 GLU HG2 H 1.897 0.030 2 570 55 55 GLU HG3 H 1.690 0.030 2 571 55 55 GLU C C 175.540 0.300 1 572 55 55 GLU CA C 53.268 0.300 1 573 55 55 GLU CB C 34.264 0.300 1 574 55 55 GLU CG C 35.807 0.300 1 575 55 55 GLU N N 118.345 0.300 1 576 56 56 ARG H H 9.654 0.030 1 577 56 56 ARG HA H 4.309 0.030 1 578 56 56 ARG HB2 H 2.375 0.030 2 579 56 56 ARG HB3 H 1.328 0.030 2 580 56 56 ARG HD2 H 3.131 0.030 2 581 56 56 ARG HD3 H 3.017 0.030 2 582 56 56 ARG HE H 8.553 0.030 1 583 56 56 ARG HG2 H 1.661 0.030 1 584 56 56 ARG HG3 H 1.661 0.030 1 585 56 56 ARG C C 176.838 0.300 1 586 56 56 ARG CA C 57.492 0.300 1 587 56 56 ARG CB C 30.854 0.300 1 588 56 56 ARG CD C 44.284 0.300 1 589 56 56 ARG CG C 27.590 0.300 1 590 56 56 ARG N N 129.571 0.300 1 591 56 56 ARG NE N 82.035 0.300 1 592 57 57 LEU H H 8.195 0.030 1 593 57 57 LEU HA H 4.021 0.030 1 594 57 57 LEU HB2 H 1.584 0.030 1 595 57 57 LEU HB3 H 1.584 0.030 1 596 57 57 LEU HD1 H 0.859 0.030 1 597 57 57 LEU HD2 H 0.866 0.030 1 598 57 57 LEU HG H 1.606 0.030 1 599 57 57 LEU C C 179.671 0.300 1 600 57 57 LEU CA C 58.338 0.300 1 601 57 57 LEU CB C 41.939 0.300 1 602 57 57 LEU CD1 C 24.963 0.300 2 603 57 57 LEU CD2 C 24.080 0.300 2 604 57 57 LEU CG C 27.646 0.300 1 605 57 57 LEU N N 129.973 0.300 1 606 58 58 ARG H H 8.494 0.030 1 607 58 58 ARG HA H 4.112 0.030 1 608 58 58 ARG HB2 H 1.929 0.030 2 609 58 58 ARG HB3 H 1.592 0.030 2 610 58 58 ARG HD2 H 3.273 0.030 2 611 58 58 ARG HD3 H 3.160 0.030 2 612 58 58 ARG HG2 H 1.528 0.030 1 613 58 58 ARG HG3 H 1.528 0.030 1 614 58 58 ARG C C 176.402 0.300 1 615 58 58 ARG CA C 59.139 0.300 1 616 58 58 ARG CB C 30.106 0.300 1 617 58 58 ARG CD C 43.190 0.300 1 618 58 58 ARG CG C 26.766 0.300 1 619 58 58 ARG N N 115.005 0.300 1 620 59 59 ASP H H 7.392 0.030 1 621 59 59 ASP HA H 4.803 0.030 1 622 59 59 ASP HB2 H 3.072 0.030 2 623 59 59 ASP HB3 H 2.524 0.030 2 624 59 59 ASP C C 176.801 0.300 1 625 59 59 ASP CA C 52.827 0.300 1 626 59 59 ASP CB C 42.144 0.300 1 627 59 59 ASP N N 113.739 0.300 1 628 60 60 GLY H H 8.435 0.030 1 629 60 60 GLY HA2 H 4.125 0.030 2 630 60 60 GLY HA3 H 3.868 0.030 2 631 60 60 GLY C C 174.707 0.300 1 632 60 60 GLY CA C 45.917 0.300 1 633 60 60 GLY N N 110.642 0.300 1 634 61 61 GLU H H 7.527 0.030 1 635 61 61 GLU HA H 4.163 0.030 1 636 61 61 GLU HB2 H 1.926 0.030 1 637 61 61 GLU HB3 H 1.926 0.030 1 638 61 61 GLU HG2 H 2.325 0.030 2 639 61 61 GLU HG3 H 2.188 0.030 2 640 61 61 GLU C C 176.225 0.300 1 641 61 61 GLU CA C 58.222 0.300 1 642 61 61 GLU CB C 29.825 0.300 1 643 61 61 GLU CG C 36.500 0.300 1 644 61 61 GLU N N 123.061 0.300 1 645 62 62 THR H H 8.451 0.030 1 646 62 62 THR HA H 5.666 0.030 1 647 62 62 THR HB H 3.812 0.030 1 648 62 62 THR HG2 H 0.834 0.030 1 649 62 62 THR C C 174.469 0.300 1 650 62 62 THR CA C 59.826 0.300 1 651 62 62 THR CB C 72.751 0.300 1 652 62 62 THR CG2 C 20.406 0.300 1 653 62 62 THR N N 117.411 0.300 1 654 63 63 GLY H H 7.931 0.030 1 655 63 63 GLY HA2 H 4.124 0.030 2 656 63 63 GLY HA3 H 3.936 0.030 2 657 63 63 GLY C C 170.896 0.300 1 658 63 63 GLY CA C 45.652 0.300 1 659 63 63 GLY N N 108.439 0.300 1 660 64 64 TRP H H 9.071 0.030 1 661 64 64 TRP HA H 6.061 0.030 1 662 64 64 TRP HB2 H 3.493 0.030 2 663 64 64 TRP HB3 H 3.104 0.030 2 664 64 64 TRP HD1 H 7.527 0.030 1 665 64 64 TRP HE1 H 10.012 0.030 1 666 64 64 TRP HE3 H 7.659 0.030 1 667 64 64 TRP HH2 H 6.871 0.030 1 668 64 64 TRP HZ2 H 7.120 0.030 1 669 64 64 TRP HZ3 H 6.810 0.030 1 670 64 64 TRP C C 177.395 0.300 1 671 64 64 TRP CA C 57.259 0.300 1 672 64 64 TRP CB C 31.882 0.300 1 673 64 64 TRP CD1 C 128.355 0.300 1 674 64 64 TRP CE3 C 121.494 0.300 1 675 64 64 TRP CH2 C 123.978 0.300 1 676 64 64 TRP CZ2 C 114.912 0.300 1 677 64 64 TRP CZ3 C 121.383 0.300 1 678 64 64 TRP N N 119.762 0.300 1 679 64 64 TRP NE1 N 130.621 0.300 1 680 65 65 PHE H H 9.657 0.030 1 681 65 65 PHE HA H 4.823 0.030 1 682 65 65 PHE HB2 H 3.189 0.030 2 683 65 65 PHE HB3 H 2.000 0.030 2 684 65 65 PHE HD1 H 6.580 0.030 1 685 65 65 PHE HD2 H 6.580 0.030 1 686 65 65 PHE HE1 H 6.412 0.030 1 687 65 65 PHE HE2 H 6.412 0.030 1 688 65 65 PHE HZ H 7.225 0.030 1 689 65 65 PHE C C 170.814 0.300 1 690 65 65 PHE CA C 55.578 0.300 1 691 65 65 PHE CB C 38.245 0.300 1 692 65 65 PHE CD1 C 129.962 0.300 1 693 65 65 PHE CD2 C 129.962 0.300 1 694 65 65 PHE CE1 C 127.627 0.300 1 695 65 65 PHE CE2 C 127.627 0.300 1 696 65 65 PHE CZ C 129.644 0.300 1 697 65 65 PHE N N 116.076 0.300 1 698 66 66 PRO HA H 3.546 0.030 1 699 66 66 PRO HB2 H 1.515 0.030 2 700 66 66 PRO HB3 H 1.387 0.030 2 701 66 66 PRO HD2 H 1.848 0.030 1 702 66 66 PRO HD3 H 1.848 0.030 1 703 66 66 PRO HG2 H 1.081 0.030 2 704 66 66 PRO HG3 H 0.423 0.030 2 705 66 66 PRO C C 177.963 0.300 1 706 66 66 PRO CA C 62.065 0.300 1 707 66 66 PRO CB C 31.116 0.300 1 708 66 66 PRO CD C 49.474 0.300 1 709 66 66 PRO CG C 27.429 0.300 1 710 67 67 GLU H H 8.081 0.030 1 711 67 67 GLU HA H 3.651 0.030 1 712 67 67 GLU HB2 H 1.816 0.030 2 713 67 67 GLU HB3 H 1.741 0.030 2 714 67 67 GLU HG2 H 2.276 0.030 2 715 67 67 GLU HG3 H 2.088 0.030 2 716 67 67 GLU C C 177.298 0.300 1 717 67 67 GLU CA C 58.746 0.300 1 718 67 67 GLU CB C 29.820 0.300 1 719 67 67 GLU CG C 35.748 0.300 1 720 67 67 GLU N N 121.549 0.300 1 721 68 68 ASP H H 8.456 0.030 1 722 68 68 ASP HA H 4.539 0.030 1 723 68 68 ASP HB2 H 2.553 0.030 1 724 68 68 ASP HB3 H 2.553 0.030 1 725 68 68 ASP C C 176.157 0.300 1 726 68 68 ASP CA C 55.225 0.300 1 727 68 68 ASP CB C 39.633 0.300 1 728 68 68 ASP N N 113.915 0.300 1 729 69 69 PHE H H 7.661 0.030 1 730 69 69 PHE HA H 4.386 0.030 1 731 69 69 PHE HB2 H 3.685 0.030 2 732 69 69 PHE HB3 H 2.978 0.030 2 733 69 69 PHE HD1 H 7.304 0.030 1 734 69 69 PHE HD2 H 7.304 0.030 1 735 69 69 PHE HE1 H 7.573 0.030 1 736 69 69 PHE HE2 H 7.573 0.030 1 737 69 69 PHE C C 173.252 0.300 1 738 69 69 PHE CA C 57.758 0.300 1 739 69 69 PHE CB C 37.019 0.300 1 740 69 69 PHE CD1 C 132.052 0.300 1 741 69 69 PHE CD2 C 132.052 0.300 1 742 69 69 PHE CE1 C 131.757 0.300 1 743 69 69 PHE CE2 C 131.757 0.300 1 744 69 69 PHE N N 119.727 0.300 1 745 70 70 ALA H H 7.809 0.030 1 746 70 70 ALA HA H 5.256 0.030 1 747 70 70 ALA HB H 1.198 0.030 1 748 70 70 ALA C C 175.703 0.300 1 749 70 70 ALA CA C 50.800 0.300 1 750 70 70 ALA CB C 24.061 0.300 1 751 70 70 ALA N N 121.782 0.300 1 752 71 71 ARG H H 8.792 0.030 1 753 71 71 ARG HA H 4.828 0.030 1 754 71 71 ARG HB2 H 1.753 0.030 1 755 71 71 ARG HB3 H 1.753 0.030 1 756 71 71 ARG HD2 H 3.230 0.030 2 757 71 71 ARG HD3 H 3.119 0.030 2 758 71 71 ARG HG2 H 1.603 0.030 2 759 71 71 ARG HG3 H 1.518 0.030 2 760 71 71 ARG C C 175.613 0.300 1 761 71 71 ARG CA C 54.220 0.300 1 762 71 71 ARG CB C 33.286 0.300 1 763 71 71 ARG CD C 43.561 0.300 1 764 71 71 ARG CG C 26.970 0.300 1 765 71 71 ARG N N 119.543 0.300 1 766 72 72 PHE H H 9.194 0.030 1 767 72 72 PHE HA H 4.604 0.030 1 768 72 72 PHE HB2 H 3.030 0.030 1 769 72 72 PHE HB3 H 3.030 0.030 1 770 72 72 PHE HD1 H 7.368 0.030 1 771 72 72 PHE HD2 H 7.368 0.030 1 772 72 72 PHE HE1 H 7.208 0.030 1 773 72 72 PHE HE2 H 7.208 0.030 1 774 72 72 PHE HZ H 7.117 0.030 1 775 72 72 PHE C C 176.818 0.300 1 776 72 72 PHE CA C 59.896 0.300 1 777 72 72 PHE CB C 39.079 0.300 1 778 72 72 PHE CD1 C 132.213 0.300 1 779 72 72 PHE CD2 C 132.213 0.300 1 780 72 72 PHE CE1 C 130.998 0.300 1 781 72 72 PHE CE2 C 130.998 0.300 1 782 72 72 PHE CZ C 129.720 0.300 1 783 72 72 PHE N N 125.006 0.300 1 784 73 73 ILE H H 8.574 0.030 1 785 73 73 ILE HA H 4.390 0.030 1 786 73 73 ILE HB H 1.901 0.030 1 787 73 73 ILE HD1 H 0.811 0.030 1 788 73 73 ILE HG12 H 1.414 0.030 2 789 73 73 ILE HG13 H 0.905 0.030 2 790 73 73 ILE HG2 H 0.913 0.030 1 791 73 73 ILE C C 176.086 0.300 1 792 73 73 ILE CA C 61.450 0.300 1 793 73 73 ILE CB C 39.508 0.300 1 794 73 73 ILE CD1 C 13.897 0.300 1 795 73 73 ILE CG1 C 27.141 0.300 1 796 73 73 ILE CG2 C 17.901 0.300 1 797 73 73 ILE N N 120.816 0.300 1 798 74 74 SER H H 8.329 0.030 1 799 74 74 SER HA H 4.626 0.030 1 800 74 74 SER HB2 H 3.959 0.030 2 801 74 74 SER HB3 H 3.902 0.030 2 802 74 74 SER C C 174.223 0.300 1 803 74 74 SER CA C 58.169 0.300 1 804 74 74 SER CB C 64.370 0.300 1 805 74 74 SER N N 118.251 0.300 1 806 75 75 GLY H H 8.372 0.030 1 807 75 75 GLY HA2 H 4.149 0.030 1 808 75 75 GLY HA3 H 4.149 0.030 1 809 75 75 GLY C C 171.907 0.300 1 810 75 75 GLY CA C 44.682 0.300 1 811 75 75 GLY N N 109.951 0.300 1 812 76 76 PRO HA H 4.456 0.030 1 813 76 76 PRO HB2 H 2.278 0.030 2 814 76 76 PRO HB3 H 1.969 0.030 2 815 76 76 PRO HD2 H 3.595 0.030 1 816 76 76 PRO HD3 H 3.595 0.030 1 817 76 76 PRO HG2 H 2.000 0.030 1 818 76 76 PRO HG3 H 2.000 0.030 1 819 76 76 PRO CA C 63.394 0.300 1 820 76 76 PRO CB C 32.180 0.300 1 821 76 76 PRO CD C 49.766 0.300 1 822 76 76 PRO CG C 27.154 0.300 1 stop_ save_