data_10195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the second SH3 domain of human Vinexin ; _BMRB_accession_number 10195 _BMRB_flat_file_name bmr10195.str _Entry_type new _Submission_date 2008-02-19 _Accession_date 2008-02-19 _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Saito K. . . 5 Sasagawa A. . . 6 Koshiba S. . . 7 Inoue M. . . 8 Kigawa T. . . 9 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" 495 "13C chemical shifts" 356 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-27 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the second SH3 domain of human Vinexin' _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Saito K. . . 5 Sasagawa A. . . 6 Koshiba S. . . 7 Inoue M. . . 8 Kigawa T. . . 9 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 Vinexin _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 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSSGSSGKPPTYQVLEYGEA VAQYTFKGDLEVELSFRKGE HICLIRKVNENWYEGRITGT GRQGIFPASYVQVSREPRLR LCDDSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 PRO 10 PRO 11 THR 12 TYR 13 GLN 14 VAL 15 LEU 16 GLU 17 TYR 18 GLY 19 GLU 20 ALA 21 VAL 22 ALA 23 GLN 24 TYR 25 THR 26 PHE 27 LYS 28 GLY 29 ASP 30 LEU 31 GLU 32 VAL 33 GLU 34 LEU 35 SER 36 PHE 37 ARG 38 LYS 39 GLY 40 GLU 41 HIS 42 ILE 43 CYS 44 LEU 45 ILE 46 ARG 47 LYS 48 VAL 49 ASN 50 GLU 51 ASN 52 TRP 53 TYR 54 GLU 55 GLY 56 ARG 57 ILE 58 THR 59 GLY 60 THR 61 GLY 62 ARG 63 GLN 64 GLY 65 ILE 66 PHE 67 PRO 68 ALA 69 SER 70 TYR 71 VAL 72 GLN 73 VAL 74 SER 75 ARG 76 GLU 77 PRO 78 ARG 79 LEU 80 ARG 81 LEU 82 CYS 83 ASP 84 ASP 85 SER 86 GLY 87 PRO 88 SER 89 SER 90 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2YUP "Solution Structure Of The Second Sh3 Domain Of Human Vinexin" 100.00 90 100.00 100.00 4.95e-58 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 P050627-09 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 1.00 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 3.5 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 NMNMRView _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 0.9747 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guentert, 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_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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 15N-separated NOESY' '3D 13C-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 7 7 GLY CA C 45.146 0.300 1 2 7 7 GLY HA2 H 3.966 0.030 1 3 7 7 GLY HA3 H 3.966 0.030 1 4 7 7 GLY C C 173.687 0.300 1 5 8 8 LYS N N 122.140 0.300 1 6 8 8 LYS H H 8.107 0.030 1 7 8 8 LYS CA C 54.053 0.300 1 8 8 8 LYS HA H 4.620 0.030 1 9 8 8 LYS CB C 32.649 0.300 1 10 8 8 LYS HB2 H 1.792 0.030 2 11 8 8 LYS HB3 H 1.685 0.030 2 12 8 8 LYS CG C 24.468 0.300 1 13 8 8 LYS HG2 H 1.436 0.030 1 14 8 8 LYS HG3 H 1.436 0.030 1 15 8 8 LYS CD C 29.072 0.300 1 16 8 8 LYS HD2 H 1.664 0.030 1 17 8 8 LYS HD3 H 1.664 0.030 1 18 8 8 LYS CE C 42.173 0.300 1 19 8 8 LYS HE2 H 2.986 0.030 1 20 8 8 LYS HE3 H 2.986 0.030 1 21 8 8 LYS C C 174.270 0.300 1 22 9 9 PRO CA C 61.632 0.300 1 23 9 9 PRO HA H 4.687 0.030 1 24 9 9 PRO CB C 30.855 0.300 1 25 9 9 PRO HB2 H 2.350 0.030 2 26 9 9 PRO HB3 H 1.897 0.030 2 27 9 9 PRO CG C 27.309 0.300 1 28 9 9 PRO HG2 H 2.016 0.030 1 29 9 9 PRO HG3 H 2.016 0.030 1 30 9 9 PRO CD C 50.616 0.300 1 31 9 9 PRO HD2 H 3.845 0.030 2 32 9 9 PRO HD3 H 3.608 0.030 2 33 10 10 PRO CA C 62.942 0.300 1 34 10 10 PRO HA H 4.473 0.030 1 35 10 10 PRO CB C 32.197 0.300 1 36 10 10 PRO HB2 H 1.744 0.030 2 37 10 10 PRO HB3 H 2.199 0.030 2 38 10 10 PRO CG C 27.394 0.300 1 39 10 10 PRO HG2 H 2.019 0.030 1 40 10 10 PRO HG3 H 2.019 0.030 1 41 10 10 PRO CD C 50.403 0.300 1 42 10 10 PRO HD2 H 3.789 0.030 2 43 10 10 PRO HD3 H 3.639 0.030 2 44 11 11 THR N N 128.434 0.300 1 45 11 11 THR H H 8.172 0.030 1 46 11 11 THR CA C 61.644 0.300 1 47 11 11 THR HA H 4.357 0.030 1 48 11 11 THR CB C 70.204 0.300 1 49 11 11 THR HB H 4.149 0.030 1 50 11 11 THR CG2 C 21.896 0.300 1 51 11 11 THR HG2 H 1.168 0.030 1 52 12 12 TYR N N 120.312 0.300 1 53 12 12 TYR H H 8.033 0.030 1 54 12 12 TYR CA C 56.633 0.300 1 55 12 12 TYR HA H 4.967 0.030 1 56 12 12 TYR CB C 40.403 0.300 1 57 12 12 TYR HB2 H 2.856 0.030 2 58 12 12 TYR HB3 H 2.969 0.030 2 59 12 12 TYR CD1 C 133.413 0.300 1 60 12 12 TYR HD1 H 6.934 0.030 1 61 12 12 TYR CD2 C 133.413 0.300 1 62 12 12 TYR HD2 H 6.934 0.030 1 63 12 12 TYR CE1 C 118.075 0.300 1 64 12 12 TYR HE1 H 6.729 0.030 1 65 12 12 TYR CE2 C 118.075 0.300 1 66 12 12 TYR HE2 H 6.729 0.030 1 67 13 13 GLN H H 8.634 0.030 1 68 13 13 GLN CA C 54.519 0.300 1 69 13 13 GLN HA H 4.626 0.030 1 70 13 13 GLN CB C 31.183 0.300 1 71 13 13 GLN HB2 H 1.955 0.030 2 72 13 13 GLN HB3 H 1.888 0.030 2 73 13 13 GLN CG C 33.858 0.300 1 74 13 13 GLN HG2 H 2.275 0.030 2 75 13 13 GLN HG3 H 2.177 0.030 2 76 13 13 GLN NE2 N 111.673 0.300 1 77 13 13 GLN HE21 H 7.427 0.030 2 78 13 13 GLN HE22 H 6.810 0.030 2 79 14 14 VAL N N 124.270 0.300 1 80 14 14 VAL H H 8.773 0.030 1 81 14 14 VAL CA C 62.977 0.300 1 82 14 14 VAL HA H 4.018 0.030 1 83 14 14 VAL CB C 32.909 0.300 1 84 14 14 VAL HB H 1.844 0.030 1 85 14 14 VAL CG1 C 21.190 0.300 2 86 14 14 VAL HG1 H 0.949 0.030 1 87 14 14 VAL CG2 C 20.593 0.300 2 88 14 14 VAL HG2 H 0.439 0.030 1 89 15 15 LEU N N 128.403 0.300 1 90 15 15 LEU H H 8.726 0.030 1 91 15 15 LEU CA C 55.620 0.300 1 92 15 15 LEU HA H 4.412 0.030 1 93 15 15 LEU CB C 42.580 0.300 1 94 15 15 LEU HB2 H 1.474 0.030 2 95 15 15 LEU HB3 H 1.403 0.030 2 96 15 15 LEU CG C 27.227 0.300 1 97 15 15 LEU HG H 1.448 0.030 1 98 15 15 LEU CD1 C 25.036 0.300 2 99 15 15 LEU HD1 H 0.832 0.030 1 100 15 15 LEU CD2 C 23.554 0.300 2 101 15 15 LEU HD2 H 0.800 0.030 1 102 16 16 GLU H H 8.687 0.030 1 103 16 16 GLU CA C 55.492 0.300 1 104 16 16 GLU HA H 4.401 0.030 1 105 16 16 GLU CB C 32.409 0.300 1 106 16 16 GLU HB2 H 1.944 0.030 2 107 16 16 GLU HB3 H 1.912 0.030 2 108 16 16 GLU CG C 36.002 0.300 1 109 16 16 GLU HG2 H 2.246 0.030 2 110 17 17 TYR N N 124.726 0.300 1 111 17 17 TYR H H 8.505 0.030 1 112 17 17 TYR CA C 58.490 0.300 1 113 17 17 TYR HA H 4.598 0.030 1 114 17 17 TYR CB C 38.814 0.300 1 115 17 17 TYR HB2 H 2.810 0.030 2 116 17 17 TYR HB3 H 3.470 0.030 2 117 17 17 TYR CD1 C 133.051 0.300 1 118 17 17 TYR HD1 H 7.234 0.030 1 119 17 17 TYR CD2 C 133.051 0.300 1 120 17 17 TYR HD2 H 7.234 0.030 1 121 17 17 TYR CE1 C 118.192 0.300 1 122 17 17 TYR HE1 H 6.840 0.030 1 123 17 17 TYR CE2 C 118.192 0.300 1 124 17 17 TYR HE2 H 6.840 0.030 1 125 18 18 GLY N N 106.652 0.300 1 126 18 18 GLY H H 9.176 0.030 1 127 18 18 GLY CA C 43.947 0.300 1 128 18 18 GLY HA2 H 3.646 0.030 2 129 18 18 GLY HA3 H 4.287 0.030 2 130 19 19 GLU N N 122.571 0.300 1 131 19 19 GLU H H 9.450 0.030 1 132 19 19 GLU CA C 56.496 0.300 1 133 19 19 GLU HA H 5.218 0.030 1 134 19 19 GLU CB C 34.419 0.300 1 135 19 19 GLU HB2 H 1.977 0.030 2 136 19 19 GLU HB3 H 1.920 0.030 2 137 19 19 GLU CG C 36.639 0.300 1 138 19 19 GLU HG2 H 2.213 0.030 2 139 19 19 GLU C C 173.496 0.300 1 140 20 20 ALA N N 125.442 0.300 1 141 20 20 ALA H H 8.813 0.030 1 142 20 20 ALA CA C 50.154 0.300 1 143 20 20 ALA HA H 5.132 0.030 1 144 20 20 ALA CB C 24.742 0.300 1 145 20 20 ALA HB H 1.032 0.030 1 146 20 20 ALA C C 174.555 0.300 1 147 21 21 VAL N N 117.729 0.300 1 148 21 21 VAL H H 8.118 0.030 1 149 21 21 VAL CA C 60.211 0.300 1 150 21 21 VAL HA H 4.478 0.030 1 151 21 21 VAL CB C 34.751 0.300 1 152 21 21 VAL HB H 1.599 0.030 1 153 21 21 VAL CG1 C 20.234 0.300 2 154 21 21 VAL HG1 H 0.625 0.030 1 155 21 21 VAL CG2 C 20.910 0.300 2 156 21 21 VAL HG2 H 0.463 0.030 1 157 21 21 VAL C C 176.351 0.300 1 158 22 22 ALA N N 130.024 0.300 1 159 22 22 ALA H H 8.689 0.030 1 160 22 22 ALA CA C 53.496 0.300 1 161 22 22 ALA HA H 4.170 0.030 1 162 22 22 ALA CB C 20.793 0.300 1 163 22 22 ALA HB H 1.399 0.030 1 164 22 22 ALA C C 178.156 0.300 1 165 23 23 GLN N N 126.904 0.300 1 166 23 23 GLN H H 9.442 0.030 1 167 23 23 GLN CA C 55.611 0.300 1 168 23 23 GLN HA H 4.202 0.030 1 169 23 23 GLN CB C 30.345 0.300 1 170 23 23 GLN HB2 H 1.622 0.030 1 171 23 23 GLN HB3 H 1.622 0.030 1 172 23 23 GLN CG C 33.706 0.300 1 173 23 23 GLN HG2 H 1.915 0.030 2 174 23 23 GLN HG3 H 2.021 0.030 2 175 23 23 GLN NE2 N 111.992 0.300 1 176 23 23 GLN HE21 H 6.865 0.030 2 177 23 23 GLN HE22 H 6.662 0.030 2 178 23 23 GLN C C 173.200 0.300 1 179 24 24 TYR N N 115.157 0.300 1 180 24 24 TYR H H 7.696 0.030 1 181 24 24 TYR CA C 55.303 0.300 1 182 24 24 TYR HA H 4.847 0.030 1 183 24 24 TYR CB C 43.087 0.300 1 184 24 24 TYR HB2 H 3.287 0.030 2 185 24 24 TYR HB3 H 2.604 0.030 2 186 24 24 TYR CD1 C 133.636 0.300 1 187 24 24 TYR HD1 H 6.985 0.030 1 188 24 24 TYR CD2 C 133.636 0.300 1 189 24 24 TYR HD2 H 6.985 0.030 1 190 24 24 TYR CE1 C 118.018 0.300 1 191 24 24 TYR HE1 H 6.746 0.030 1 192 24 24 TYR CE2 C 118.018 0.300 1 193 24 24 TYR HE2 H 6.746 0.030 1 194 24 24 TYR C C 173.829 0.300 1 195 25 25 THR N N 118.997 0.300 1 196 25 25 THR H H 8.697 0.030 1 197 25 25 THR CA C 63.201 0.300 1 198 25 25 THR HA H 4.483 0.030 1 199 25 25 THR CB C 70.228 0.300 1 200 25 25 THR HB H 4.188 0.030 1 201 25 25 THR CG2 C 22.239 0.300 1 202 25 25 THR HG2 H 1.292 0.030 1 203 25 25 THR C C 173.214 0.300 1 204 26 26 PHE N N 129.691 0.300 1 205 26 26 PHE H H 8.460 0.030 1 206 26 26 PHE CA C 55.887 0.300 1 207 26 26 PHE HA H 4.631 0.030 1 208 26 26 PHE CB C 42.134 0.300 1 209 26 26 PHE HB2 H 2.138 0.030 2 210 26 26 PHE HB3 H 1.152 0.030 2 211 26 26 PHE CD1 C 132.444 0.300 1 212 26 26 PHE HD1 H 6.739 0.030 1 213 26 26 PHE CD2 C 132.444 0.300 1 214 26 26 PHE HD2 H 6.739 0.030 1 215 26 26 PHE CE1 C 130.845 0.300 1 216 26 26 PHE HE1 H 7.189 0.030 1 217 26 26 PHE CE2 C 130.845 0.300 1 218 26 26 PHE HE2 H 7.189 0.030 1 219 26 26 PHE CZ C 129.329 0.300 1 220 26 26 PHE HZ H 7.336 0.030 1 221 26 26 PHE C C 173.089 0.300 1 222 27 27 LYS N N 129.755 0.300 1 223 27 27 LYS H H 7.879 0.030 1 224 27 27 LYS CA C 54.562 0.300 1 225 27 27 LYS HA H 4.023 0.030 1 226 27 27 LYS CB C 32.490 0.300 1 227 27 27 LYS HB2 H 1.551 0.030 2 228 27 27 LYS HB3 H 1.364 0.030 2 229 27 27 LYS CG C 24.467 0.300 1 230 27 27 LYS HG2 H 1.193 0.030 2 231 27 27 LYS HG3 H 1.135 0.030 2 232 27 27 LYS CD C 29.026 0.300 1 233 27 27 LYS HD2 H 1.588 0.030 2 234 27 27 LYS HD3 H 1.542 0.030 2 235 27 27 LYS CE C 42.070 0.300 1 236 27 27 LYS HE2 H 2.910 0.030 1 237 27 27 LYS HE3 H 2.910 0.030 1 238 27 27 LYS C C 174.852 0.300 1 239 28 28 GLY N N 113.171 0.300 1 240 28 28 GLY H H 7.726 0.030 1 241 28 28 GLY CA C 45.922 0.300 1 242 28 28 GLY HA2 H 3.151 0.030 2 243 28 28 GLY HA3 H 3.619 0.030 2 244 28 28 GLY C C 173.250 0.300 1 245 29 29 ASP N N 121.578 0.300 1 246 29 29 ASP H H 8.743 0.030 1 247 29 29 ASP CA C 55.162 0.300 1 248 29 29 ASP HA H 4.616 0.030 1 249 29 29 ASP CB C 42.815 0.300 1 250 29 29 ASP HB2 H 2.663 0.030 1 251 29 29 ASP HB3 H 2.663 0.030 1 252 29 29 ASP C C 176.583 0.300 1 253 30 30 LEU N N 119.139 0.300 1 254 30 30 LEU H H 8.069 0.030 1 255 30 30 LEU CA C 54.174 0.300 1 256 30 30 LEU HA H 4.585 0.030 1 257 30 30 LEU CB C 44.109 0.300 1 258 30 30 LEU HB2 H 1.703 0.030 2 259 30 30 LEU HB3 H 1.588 0.030 2 260 30 30 LEU CG C 27.202 0.300 1 261 30 30 LEU HG H 1.704 0.030 1 262 30 30 LEU CD1 C 25.463 0.300 2 263 30 30 LEU HD1 H 0.862 0.030 1 264 30 30 LEU CD2 C 22.688 0.300 2 265 30 30 LEU HD2 H 0.883 0.030 1 266 30 30 LEU C C 179.241 0.300 1 267 31 31 GLU N N 122.182 0.300 1 268 31 31 GLU H H 8.905 0.030 1 269 31 31 GLU CA C 59.392 0.300 1 270 31 31 GLU HA H 4.151 0.030 1 271 31 31 GLU CB C 29.605 0.300 1 272 31 31 GLU HB2 H 2.109 0.030 1 273 31 31 GLU HB3 H 2.109 0.030 1 274 31 31 GLU CG C 36.516 0.300 1 275 31 31 GLU HG2 H 2.371 0.030 1 276 31 31 GLU HG3 H 2.371 0.030 1 277 31 31 GLU C C 177.520 0.300 1 278 32 32 VAL N N 108.281 0.300 1 279 32 32 VAL H H 7.186 0.030 1 280 32 32 VAL CA C 61.950 0.300 1 281 32 32 VAL HA H 4.365 0.030 1 282 32 32 VAL CB C 32.222 0.300 1 283 32 32 VAL HB H 2.404 0.030 1 284 32 32 VAL CG1 C 21.066 0.300 2 285 32 32 VAL HG1 H 1.007 0.030 1 286 32 32 VAL CG2 C 19.172 0.300 2 287 32 32 VAL HG2 H 0.931 0.030 1 288 32 32 VAL C C 176.602 0.300 1 289 33 33 GLU N N 120.835 0.300 1 290 33 33 GLU H H 7.751 0.030 1 291 33 33 GLU CA C 55.560 0.300 1 292 33 33 GLU HA H 5.106 0.030 1 293 33 33 GLU CB C 31.354 0.300 1 294 33 33 GLU HB2 H 2.216 0.030 2 295 33 33 GLU HB3 H 2.445 0.030 2 296 33 33 GLU CG C 38.055 0.300 1 297 33 33 GLU HG2 H 2.577 0.030 2 298 33 33 GLU HG3 H 2.310 0.030 2 299 33 33 GLU C C 176.180 0.300 1 300 34 34 LEU N N 126.568 0.300 1 301 34 34 LEU H H 9.073 0.030 1 302 34 34 LEU CA C 53.385 0.300 1 303 34 34 LEU HA H 4.481 0.030 1 304 34 34 LEU CB C 44.305 0.300 1 305 34 34 LEU HB2 H 1.992 0.030 2 306 34 34 LEU HB3 H 1.021 0.030 2 307 34 34 LEU CG C 27.078 0.300 1 308 34 34 LEU HG H 1.634 0.030 1 309 34 34 LEU CD1 C 23.768 0.300 2 310 34 34 LEU HD1 H 0.887 0.030 1 311 34 34 LEU CD2 C 25.559 0.300 2 312 34 34 LEU HD2 H 0.711 0.030 1 313 34 34 LEU C C 173.373 0.300 1 314 35 35 SER N N 116.987 0.300 1 315 35 35 SER H H 7.561 0.030 1 316 35 35 SER CA C 58.335 0.300 1 317 35 35 SER HA H 4.569 0.030 1 318 35 35 SER CB C 64.536 0.300 1 319 35 35 SER HB2 H 3.904 0.030 2 320 35 35 SER HB3 H 3.684 0.030 2 321 35 35 SER C C 174.513 0.300 1 322 36 36 PHE N N 117.028 0.300 1 323 36 36 PHE H H 8.339 0.030 1 324 36 36 PHE CA C 55.938 0.300 1 325 36 36 PHE HA H 4.647 0.030 1 326 36 36 PHE CB C 39.959 0.300 1 327 36 36 PHE HB2 H 3.016 0.030 2 328 36 36 PHE HB3 H 2.977 0.030 2 329 36 36 PHE CD1 C 132.833 0.300 1 330 36 36 PHE HD1 H 6.619 0.030 1 331 36 36 PHE CD2 C 132.833 0.300 1 332 36 36 PHE HD2 H 6.619 0.030 1 333 36 36 PHE CE1 C 131.099 0.300 1 334 36 36 PHE HE1 H 6.935 0.030 1 335 36 36 PHE CE2 C 131.099 0.300 1 336 36 36 PHE HE2 H 6.935 0.030 1 337 36 36 PHE CZ C 128.086 0.300 1 338 36 36 PHE HZ H 6.515 0.030 1 339 36 36 PHE C C 174.055 0.300 1 340 37 37 ARG N N 120.296 0.300 1 341 37 37 ARG H H 9.859 0.030 1 342 37 37 ARG CA C 53.915 0.300 1 343 37 37 ARG HA H 4.929 0.030 1 344 37 37 ARG CB C 32.735 0.300 1 345 37 37 ARG HB2 H 1.871 0.030 2 346 37 37 ARG HB3 H 1.729 0.030 2 347 37 37 ARG CG C 27.650 0.300 1 348 37 37 ARG HG2 H 1.729 0.030 1 349 37 37 ARG HG3 H 1.729 0.030 1 350 37 37 ARG CD C 43.286 0.300 1 351 37 37 ARG HD2 H 3.204 0.030 1 352 37 37 ARG HD3 H 3.204 0.030 1 353 37 37 ARG C C 175.793 0.300 1 354 38 38 LYS N N 121.649 0.300 1 355 38 38 LYS H H 7.938 0.030 1 356 38 38 LYS CA C 58.880 0.300 1 357 38 38 LYS HA H 3.291 0.030 1 358 38 38 LYS CB C 32.755 0.300 1 359 38 38 LYS HB2 H 1.611 0.030 1 360 38 38 LYS HB3 H 1.611 0.030 1 361 38 38 LYS CG C 24.565 0.300 1 362 38 38 LYS HG2 H 1.135 0.030 2 363 38 38 LYS HG3 H 1.063 0.030 2 364 38 38 LYS CD C 29.644 0.300 1 365 38 38 LYS HD2 H 1.639 0.030 1 366 38 38 LYS HD3 H 1.639 0.030 1 367 38 38 LYS CE C 42.129 0.300 1 368 38 38 LYS HE2 H 2.971 0.030 2 369 38 38 LYS HE3 H 2.919 0.030 2 370 38 38 LYS C C 176.459 0.300 1 371 39 39 GLY N N 114.431 0.300 1 372 39 39 GLY H H 8.618 0.030 1 373 39 39 GLY CA C 44.652 0.300 1 374 39 39 GLY HA2 H 3.438 0.030 2 375 39 39 GLY HA3 H 4.399 0.030 2 376 39 39 GLY C C 174.586 0.300 1 377 40 40 GLU N N 119.554 0.300 1 378 40 40 GLU H H 7.931 0.030 1 379 40 40 GLU CA C 59.197 0.300 1 380 40 40 GLU HA H 4.272 0.030 1 381 40 40 GLU CB C 30.759 0.300 1 382 40 40 GLU HB2 H 2.116 0.030 2 383 40 40 GLU HB3 H 1.909 0.030 2 384 40 40 GLU CG C 39.428 0.300 1 385 40 40 GLU HG2 H 2.659 0.030 2 386 40 40 GLU HG3 H 2.115 0.030 2 387 40 40 GLU C C 175.278 0.300 1 388 41 41 HIS N N 121.677 0.300 1 389 41 41 HIS H H 8.837 0.030 1 390 41 41 HIS CA C 56.432 0.300 1 391 41 41 HIS HA H 4.817 0.030 1 392 41 41 HIS CB C 30.260 0.300 1 393 41 41 HIS HB2 H 3.132 0.030 1 394 41 41 HIS HB3 H 3.132 0.030 1 395 41 41 HIS CD2 C 119.653 0.300 1 396 41 41 HIS HD2 H 7.241 0.030 1 397 41 41 HIS CE1 C 136.827 0.300 1 398 41 41 HIS HE1 H 8.104 0.030 1 399 41 41 HIS C C 174.622 0.300 1 400 42 42 ILE N N 123.889 0.300 1 401 42 42 ILE H H 8.753 0.030 1 402 42 42 ILE CA C 60.433 0.300 1 403 42 42 ILE HA H 4.079 0.030 1 404 42 42 ILE CB C 42.258 0.300 1 405 42 42 ILE HB H 0.953 0.030 1 406 42 42 ILE CG1 C 27.016 0.300 1 407 42 42 ILE HG12 H 0.144 0.030 2 408 42 42 ILE HG13 H 0.697 0.030 2 409 42 42 ILE CG2 C 18.217 0.300 1 410 42 42 ILE HG2 H 0.442 0.030 1 411 42 42 ILE CD1 C 13.393 0.300 1 412 42 42 ILE HD1 H -0.756 0.030 1 413 42 42 ILE C C 174.377 0.300 1 414 43 43 CYS N N 127.431 0.300 1 415 43 43 CYS H H 8.877 0.030 1 416 43 43 CYS CA C 57.909 0.300 1 417 43 43 CYS HA H 4.654 0.030 1 418 43 43 CYS CB C 26.650 0.300 1 419 43 43 CYS HB2 H 2.889 0.030 2 420 43 43 CYS HB3 H 2.790 0.030 2 421 43 43 CYS C C 174.875 0.300 1 422 44 44 LEU N N 126.732 0.300 1 423 44 44 LEU H H 7.724 0.030 1 424 44 44 LEU CA C 53.741 0.300 1 425 44 44 LEU HA H 4.546 0.030 1 426 44 44 LEU CB C 43.286 0.300 1 427 44 44 LEU HB2 H 1.402 0.030 2 428 44 44 LEU HB3 H 1.034 0.030 2 429 44 44 LEU CG C 25.880 0.300 1 430 44 44 LEU HG H 1.313 0.030 1 431 44 44 LEU CD1 C 26.577 0.300 2 432 44 44 LEU HD1 H 0.583 0.030 1 433 44 44 LEU CD2 C 22.869 0.300 2 434 44 44 LEU HD2 H 0.407 0.030 1 435 44 44 LEU C C 175.004 0.300 1 436 45 45 ILE N N 125.519 0.300 1 437 45 45 ILE H H 9.058 0.030 1 438 45 45 ILE CA C 63.488 0.300 1 439 45 45 ILE HA H 4.121 0.030 1 440 45 45 ILE CB C 39.808 0.300 1 441 45 45 ILE HB H 1.474 0.030 1 442 45 45 ILE CG1 C 28.373 0.300 1 443 45 45 ILE HG12 H 1.583 0.030 2 444 45 45 ILE HG13 H 1.018 0.030 2 445 45 45 ILE CG2 C 17.452 0.300 1 446 45 45 ILE HG2 H 0.911 0.030 1 447 45 45 ILE CD1 C 13.377 0.300 1 448 45 45 ILE HD1 H 0.694 0.030 1 449 46 46 ARG N N 105.448 0.300 1 450 46 46 ARG H H 7.377 0.030 1 451 46 46 ARG CA C 54.848 0.300 1 452 46 46 ARG HA H 4.576 0.030 1 453 46 46 ARG CB C 32.078 0.300 1 454 46 46 ARG HB2 H 1.638 0.030 2 455 46 46 ARG HB3 H 2.006 0.030 2 456 46 46 ARG CG C 26.663 0.300 1 457 46 46 ARG HG2 H 1.141 0.030 2 458 46 46 ARG HG3 H 1.413 0.030 2 459 46 46 ARG CD C 43.390 0.300 1 460 46 46 ARG HD2 H 2.964 0.030 2 461 46 46 ARG HD3 H 2.703 0.030 2 462 46 46 ARG NE N 85.780 0.300 1 463 46 46 ARG HE H 7.468 0.030 1 464 46 46 ARG C C 174.353 0.300 1 465 47 47 LYS N N 124.397 0.300 1 466 47 47 LYS H H 9.254 0.030 1 467 47 47 LYS CA C 56.832 0.300 1 468 47 47 LYS HA H 4.353 0.030 1 469 47 47 LYS CB C 32.868 0.300 1 470 47 47 LYS HB2 H 1.509 0.030 2 471 47 47 LYS HB3 H 1.816 0.030 2 472 47 47 LYS CG C 25.499 0.300 1 473 47 47 LYS HG2 H 1.053 0.030 2 474 47 47 LYS HG3 H 0.866 0.030 2 475 47 47 LYS CD C 29.373 0.300 1 476 47 47 LYS HD2 H 1.441 0.030 2 477 47 47 LYS HD3 H 1.398 0.030 2 478 47 47 LYS CE C 42.037 0.300 1 479 47 47 LYS HE2 H 2.785 0.030 2 480 47 47 LYS HE3 H 2.635 0.030 2 481 47 47 LYS C C 176.540 0.300 1 482 48 48 VAL N N 126.203 0.300 1 483 48 48 VAL H H 8.289 0.030 1 484 48 48 VAL CA C 63.966 0.300 1 485 48 48 VAL HA H 3.784 0.030 1 486 48 48 VAL CB C 33.030 0.300 1 487 48 48 VAL HB H 1.742 0.030 1 488 48 48 VAL CG1 C 21.033 0.300 2 489 48 48 VAL HG1 H 0.795 0.030 1 490 48 48 VAL CG2 C 21.172 0.300 2 491 48 48 VAL HG2 H 0.745 0.030 1 492 48 48 VAL C C 175.547 0.300 1 493 49 49 ASN N N 115.717 0.300 1 494 49 49 ASN H H 8.167 0.030 1 495 49 49 ASN CA C 52.768 0.300 1 496 49 49 ASN HA H 4.428 0.030 1 497 49 49 ASN CB C 37.683 0.300 1 498 49 49 ASN HB2 H 3.185 0.030 2 499 49 49 ASN HB3 H 3.091 0.030 2 500 49 49 ASN ND2 N 112.521 0.300 1 501 49 49 ASN HD21 H 6.271 0.030 2 502 49 49 ASN HD22 H 7.500 0.030 2 503 49 49 ASN C C 174.537 0.300 1 504 50 50 GLU N N 114.361 0.300 1 505 50 50 GLU H H 8.781 0.030 1 506 50 50 GLU CA C 59.835 0.300 1 507 50 50 GLU HA H 3.947 0.030 1 508 50 50 GLU CB C 29.534 0.300 1 509 50 50 GLU HB2 H 2.028 0.030 1 510 50 50 GLU HB3 H 2.028 0.030 1 511 50 50 GLU CG C 36.146 0.300 1 512 50 50 GLU HG2 H 2.296 0.030 1 513 50 50 GLU HG3 H 2.296 0.030 1 514 50 50 GLU C C 176.796 0.300 1 515 51 51 ASN N N 112.673 0.300 1 516 51 51 ASN H H 8.535 0.030 1 517 51 51 ASN CA C 53.328 0.300 1 518 51 51 ASN HA H 4.968 0.030 1 519 51 51 ASN CB C 41.171 0.300 1 520 51 51 ASN HB2 H 2.829 0.030 1 521 51 51 ASN HB3 H 2.829 0.030 1 522 51 51 ASN ND2 N 113.616 0.300 1 523 51 51 ASN HD21 H 7.018 0.030 2 524 51 51 ASN HD22 H 7.643 0.030 2 525 51 51 ASN C C 174.756 0.300 1 526 52 52 TRP N N 121.399 0.300 1 527 52 52 TRP H H 7.726 0.030 1 528 52 52 TRP CA C 57.485 0.300 1 529 52 52 TRP HA H 5.072 0.030 1 530 52 52 TRP CB C 31.703 0.300 1 531 52 52 TRP HB2 H 2.804 0.030 1 532 52 52 TRP HB3 H 2.804 0.030 1 533 52 52 TRP CD1 C 127.852 0.300 1 534 52 52 TRP HD1 H 7.568 0.030 1 535 52 52 TRP NE1 N 130.645 0.300 1 536 52 52 TRP HE1 H 10.285 0.030 1 537 52 52 TRP CE3 C 120.521 0.300 1 538 52 52 TRP HE3 H 7.252 0.030 1 539 52 52 TRP CZ2 C 114.777 0.300 1 540 52 52 TRP HZ2 H 7.529 0.030 1 541 52 52 TRP CZ3 C 120.516 0.300 1 542 52 52 TRP HZ3 H 6.968 0.030 1 543 52 52 TRP CH2 C 125.300 0.300 1 544 52 52 TRP HH2 H 7.400 0.030 1 545 52 52 TRP C C 174.756 0.300 1 546 53 53 TYR N N 118.564 0.300 1 547 53 53 TYR H H 8.443 0.030 1 548 53 53 TYR CA C 57.305 0.300 1 549 53 53 TYR HA H 4.978 0.030 1 550 53 53 TYR CB C 44.030 0.300 1 551 53 53 TYR HB2 H 2.591 0.030 2 552 53 53 TYR HB3 H 1.648 0.030 2 553 53 53 TYR CD1 C 132.074 0.300 1 554 53 53 TYR HD1 H 6.685 0.030 1 555 53 53 TYR CD2 C 132.074 0.300 1 556 53 53 TYR HD2 H 6.685 0.030 1 557 53 53 TYR CE1 C 118.440 0.300 1 558 53 53 TYR HE1 H 6.697 0.030 1 559 53 53 TYR CE2 C 118.440 0.300 1 560 53 53 TYR HE2 H 6.697 0.030 1 561 53 53 TYR C C 174.045 0.300 1 562 54 54 GLU N N 117.557 0.300 1 563 54 54 GLU H H 8.906 0.030 1 564 54 54 GLU CA C 54.986 0.300 1 565 54 54 GLU HA H 5.059 0.030 1 566 54 54 GLU CB C 32.458 0.300 1 567 54 54 GLU HB2 H 1.706 0.030 2 568 54 54 GLU HB3 H 2.049 0.030 2 569 54 54 GLU CG C 36.399 0.300 1 570 54 54 GLU HG2 H 2.235 0.030 2 571 54 54 GLU HG3 H 2.150 0.030 2 572 54 54 GLU C C 176.438 0.300 1 573 55 55 GLY N N 114.051 0.300 1 574 55 55 GLY H H 9.556 0.030 1 575 55 55 GLY CA C 45.816 0.300 1 576 55 55 GLY HA2 H 5.166 0.030 2 577 55 55 GLY HA3 H 3.929 0.030 2 578 55 55 GLY C C 169.584 0.300 1 579 56 56 ARG N N 116.523 0.300 1 580 56 56 ARG H H 9.093 0.030 1 581 56 56 ARG CA C 53.977 0.300 1 582 56 56 ARG HA H 5.528 0.030 1 583 56 56 ARG CB C 34.963 0.300 1 584 56 56 ARG HB2 H 1.677 0.030 2 585 56 56 ARG HB3 H 1.829 0.030 2 586 56 56 ARG CG C 26.710 0.300 1 587 56 56 ARG HG2 H 1.398 0.030 1 588 56 56 ARG HG3 H 1.398 0.030 1 589 56 56 ARG CD C 43.618 0.300 1 590 56 56 ARG HD2 H 3.231 0.030 2 591 56 56 ARG HD3 H 3.155 0.030 2 592 56 56 ARG C C 174.325 0.300 1 593 57 57 ILE N N 123.690 0.300 1 594 57 57 ILE H H 8.230 0.030 1 595 57 57 ILE CA C 59.706 0.300 1 596 57 57 ILE HA H 4.585 0.030 1 597 57 57 ILE CB C 35.623 0.300 1 598 57 57 ILE HB H 2.141 0.030 1 599 57 57 ILE CG1 C 26.862 0.300 1 600 57 57 ILE HG12 H 1.475 0.030 2 601 57 57 ILE HG13 H 1.364 0.030 2 602 57 57 ILE CG2 C 17.189 0.300 1 603 57 57 ILE HG2 H 1.094 0.030 1 604 57 57 ILE CD1 C 12.026 0.300 1 605 57 57 ILE HD1 H 0.774 0.030 1 606 57 57 ILE C C 177.239 0.300 1 607 58 58 THR N N 112.797 0.300 1 608 58 58 THR H H 8.805 0.030 1 609 58 58 THR CA C 65.598 0.300 1 610 58 58 THR HA H 3.857 0.030 1 611 58 58 THR CB C 68.553 0.300 1 612 58 58 THR HB H 4.056 0.030 1 613 58 58 THR CG2 C 22.212 0.300 1 614 58 58 THR HG2 H 1.239 0.030 1 615 59 59 GLY CA C 45.463 0.300 1 616 59 59 GLY HA2 H 3.834 0.030 2 617 59 59 GLY HA3 H 4.266 0.030 2 618 59 59 GLY C C 174.543 0.300 1 619 60 60 THR N N 108.632 0.300 1 620 60 60 THR H H 7.779 0.030 1 621 60 60 THR CA C 61.017 0.300 1 622 60 60 THR HA H 4.892 0.030 1 623 60 60 THR CB C 72.426 0.300 1 624 60 60 THR HB H 4.389 0.030 1 625 60 60 THR CG2 C 21.398 0.300 1 626 60 60 THR HG2 H 1.205 0.030 1 627 60 60 THR C C 175.144 0.300 1 628 61 61 GLY CA C 45.320 0.300 1 629 61 61 GLY HA2 H 3.930 0.030 2 630 61 61 GLY HA3 H 4.183 0.030 2 631 61 61 GLY C C 174.641 0.300 1 632 62 62 ARG N N 121.575 0.300 1 633 62 62 ARG H H 8.229 0.030 1 634 62 62 ARG CA C 56.440 0.300 1 635 62 62 ARG HA H 4.380 0.030 1 636 62 62 ARG CB C 30.667 0.300 1 637 62 62 ARG HB2 H 1.888 0.030 2 638 62 62 ARG HB3 H 1.768 0.030 2 639 62 62 ARG CG C 26.146 0.300 1 640 62 62 ARG HG2 H 1.744 0.030 2 641 62 62 ARG HG3 H 1.703 0.030 2 642 62 62 ARG CD C 44.231 0.300 1 643 62 62 ARG HD2 H 3.194 0.030 2 644 62 62 ARG HD3 H 3.419 0.030 2 645 62 62 ARG C C 174.530 0.300 1 646 63 63 GLN N N 124.206 0.300 1 647 63 63 GLN H H 8.473 0.030 1 648 63 63 GLN CA C 54.768 0.300 1 649 63 63 GLN HA H 5.449 0.030 1 650 63 63 GLN CB C 32.243 0.300 1 651 63 63 GLN HB2 H 1.969 0.030 2 652 63 63 GLN HB3 H 2.173 0.030 2 653 63 63 GLN CG C 33.084 0.300 1 654 63 63 GLN HG2 H 2.439 0.030 1 655 63 63 GLN HG3 H 2.439 0.030 1 656 63 63 GLN NE2 N 112.817 0.300 1 657 63 63 GLN HE21 H 6.851 0.030 2 658 63 63 GLN HE22 H 7.730 0.030 2 659 63 63 GLN C C 174.555 0.300 1 660 64 64 GLY N N 111.132 0.300 1 661 64 64 GLY H H 8.962 0.030 1 662 64 64 GLY CA C 45.780 0.300 1 663 64 64 GLY HA2 H 4.498 0.030 2 664 64 64 GLY HA3 H 4.351 0.030 2 665 64 64 GLY C C 172.117 0.300 1 666 65 65 ILE N N 114.051 0.300 1 667 65 65 ILE H H 8.824 0.030 1 668 65 65 ILE CA C 59.949 0.300 1 669 65 65 ILE HA H 6.195 0.030 1 670 65 65 ILE CB C 41.669 0.300 1 671 65 65 ILE HB H 2.033 0.030 1 672 65 65 ILE CG1 C 25.944 0.300 1 673 65 65 ILE HG12 H 1.153 0.030 2 674 65 65 ILE HG13 H 1.674 0.030 2 675 65 65 ILE CG2 C 17.494 0.300 1 676 65 65 ILE HG2 H 0.955 0.030 1 677 65 65 ILE CD1 C 13.639 0.300 1 678 65 65 ILE HD1 H 0.539 0.030 1 679 65 65 ILE C C 176.874 0.300 1 680 66 66 PHE N N 116.902 0.300 1 681 66 66 PHE H H 8.770 0.030 1 682 66 66 PHE CA C 56.114 0.300 1 683 66 66 PHE HA H 4.952 0.030 1 684 66 66 PHE CB C 38.504 0.300 1 685 66 66 PHE HB2 H 2.432 0.030 2 686 66 66 PHE HB3 H 3.560 0.030 2 687 66 66 PHE CD1 C 134.081 0.300 1 688 66 66 PHE HD1 H 7.105 0.030 1 689 66 66 PHE CD2 C 134.081 0.300 1 690 66 66 PHE HD2 H 7.105 0.030 1 691 66 66 PHE CE1 C 129.726 0.300 1 692 66 66 PHE HE1 H 6.764 0.030 1 693 66 66 PHE CE2 C 129.726 0.300 1 694 66 66 PHE HE2 H 6.764 0.030 1 695 66 66 PHE CZ C 128.333 0.300 1 696 66 66 PHE HZ H 6.598 0.030 1 697 66 66 PHE C C 170.992 0.300 1 698 67 67 PRO CA C 61.161 0.300 1 699 67 67 PRO HA H 3.678 0.030 1 700 67 67 PRO CB C 30.788 0.300 1 701 67 67 PRO HB2 H 1.594 0.030 2 702 67 67 PRO HB3 H 1.395 0.030 2 703 67 67 PRO CG C 27.104 0.300 1 704 67 67 PRO HG2 H 1.188 0.030 2 705 67 67 PRO HG3 H 0.516 0.030 2 706 67 67 PRO CD C 50.134 0.300 1 707 67 67 PRO HD2 H 1.875 0.030 2 708 67 67 PRO HD3 H 2.271 0.030 2 709 67 67 PRO C C 177.819 0.300 1 710 68 68 ALA N N 126.195 0.300 1 711 68 68 ALA H H 8.458 0.030 1 712 68 68 ALA CA C 54.676 0.300 1 713 68 68 ALA HA H 4.008 0.030 1 714 68 68 ALA CB C 18.986 0.300 1 715 68 68 ALA HB H 1.362 0.030 1 716 68 68 ALA C C 178.933 0.300 1 717 69 69 SER N N 110.156 0.300 1 718 69 69 SER H H 8.370 0.030 1 719 69 69 SER CA C 60.250 0.300 1 720 69 69 SER HA H 4.265 0.030 1 721 69 69 SER CB C 62.718 0.300 1 722 69 69 SER HB2 H 3.972 0.030 2 723 69 69 SER HB3 H 3.842 0.030 2 724 69 69 SER C C 175.748 0.300 1 725 70 70 TYR N N 119.475 0.300 1 726 70 70 TYR H H 7.728 0.030 1 727 70 70 TYR CA C 60.061 0.300 1 728 70 70 TYR HA H 4.620 0.030 1 729 70 70 TYR CB C 39.039 0.300 1 730 70 70 TYR HB2 H 3.675 0.030 2 731 70 70 TYR HB3 H 3.185 0.030 2 732 70 70 TYR CD1 C 133.037 0.300 1 733 70 70 TYR HD1 H 7.108 0.030 1 734 70 70 TYR CD2 C 133.037 0.300 1 735 70 70 TYR HD2 H 7.108 0.030 1 736 70 70 TYR CE1 C 118.258 0.300 1 737 70 70 TYR HE1 H 6.853 0.030 1 738 70 70 TYR CE2 C 118.258 0.300 1 739 70 70 TYR HE2 H 6.853 0.030 1 740 70 70 TYR C C 176.140 0.300 1 741 71 71 VAL N N 110.320 0.300 1 742 71 71 VAL H H 8.064 0.030 1 743 71 71 VAL CA C 58.737 0.300 1 744 71 71 VAL HA H 5.073 0.030 1 745 71 71 VAL CB C 35.550 0.300 1 746 71 71 VAL HB H 1.703 0.030 1 747 71 71 VAL CG1 C 22.666 0.300 2 748 71 71 VAL HG1 H 0.437 0.030 1 749 71 71 VAL CG2 C 18.593 0.300 2 750 71 71 VAL HG2 H 0.859 0.030 1 751 71 71 VAL C C 173.044 0.300 1 752 72 72 GLN N N 119.621 0.300 1 753 72 72 GLN H H 8.448 0.030 1 754 72 72 GLN CA C 54.351 0.300 1 755 72 72 GLN HA H 4.724 0.030 1 756 72 72 GLN CB C 30.373 0.300 1 757 72 72 GLN HB2 H 1.968 0.030 2 758 72 72 GLN HB3 H 1.802 0.030 2 759 72 72 GLN CG C 33.865 0.300 1 760 72 72 GLN HG2 H 2.091 0.030 2 761 72 72 GLN HG3 H 2.178 0.030 2 762 72 72 GLN NE2 N 111.575 0.300 1 763 72 72 GLN HE21 H 7.366 0.030 2 764 72 72 GLN HE22 H 6.738 0.030 2 765 72 72 GLN C C 176.050 0.300 1 766 73 73 VAL N N 130.439 0.300 1 767 73 73 VAL H H 9.369 0.030 1 768 73 73 VAL CA C 63.957 0.300 1 769 73 73 VAL HA H 3.856 0.030 1 770 73 73 VAL CB C 32.616 0.300 1 771 73 73 VAL HB H 2.045 0.030 1 772 73 73 VAL CG1 C 21.783 0.300 2 773 73 73 VAL HG1 H 0.880 0.030 1 774 73 73 VAL CG2 C 20.435 0.300 2 775 73 73 VAL HG2 H 0.716 0.030 1 776 73 73 VAL C C 176.043 0.300 1 777 74 74 SER N N 123.766 0.300 1 778 74 74 SER H H 8.708 0.030 1 779 74 74 SER CA C 58.930 0.300 1 780 74 74 SER HA H 4.627 0.030 1 781 74 74 SER CB C 63.548 0.300 1 782 74 74 SER HB2 H 3.790 0.030 1 783 74 74 SER HB3 H 3.790 0.030 1 784 74 74 SER C C 174.821 0.300 1 785 75 75 ARG N N 122.335 0.300 1 786 75 75 ARG H H 7.690 0.030 1 787 75 75 ARG CA C 56.185 0.300 1 788 75 75 ARG HA H 4.526 0.030 1 789 75 75 ARG CB C 33.734 0.300 1 790 75 75 ARG HB2 H 1.860 0.030 2 791 75 75 ARG HB3 H 1.688 0.030 2 792 75 75 ARG CG C 27.865 0.300 1 793 75 75 ARG HG2 H 1.686 0.030 1 794 75 75 ARG HG3 H 1.686 0.030 1 795 75 75 ARG CD C 43.444 0.300 1 796 75 75 ARG HD2 H 3.302 0.030 1 797 75 75 ARG HD3 H 3.302 0.030 1 798 75 75 ARG C C 174.824 0.300 1 799 76 76 GLU N N 126.797 0.300 1 800 76 76 GLU H H 8.916 0.030 1 801 76 76 GLU CA C 54.874 0.300 1 802 76 76 GLU HA H 4.561 0.030 1 803 76 76 GLU CB C 28.925 0.300 1 804 76 76 GLU HB2 H 2.184 0.030 2 805 76 76 GLU HB3 H 1.719 0.030 2 806 76 76 GLU CG C 34.696 0.300 1 807 76 76 GLU HG2 H 2.299 0.030 2 808 76 76 GLU HG3 H 2.473 0.030 2 809 76 76 GLU C C 175.557 0.300 1 810 77 77 PRO CA C 62.726 0.300 1 811 77 77 PRO HA H 4.584 0.030 1 812 77 77 PRO CB C 32.153 0.300 1 813 77 77 PRO HB2 H 2.207 0.030 2 814 77 77 PRO HB3 H 1.969 0.030 2 815 77 77 PRO CG C 26.883 0.300 1 816 77 77 PRO HG2 H 2.163 0.030 2 817 77 77 PRO HG3 H 1.658 0.030 2 818 77 77 PRO CD C 49.527 0.300 1 819 77 77 PRO HD2 H 3.560 0.030 2 820 77 77 PRO HD3 H 4.356 0.030 2 821 78 78 ARG N N 120.959 0.300 1 822 78 78 ARG H H 8.814 0.030 1 823 78 78 ARG CA C 55.491 0.300 1 824 78 78 ARG HA H 4.743 0.030 1 825 78 78 ARG CB C 33.443 0.300 1 826 78 78 ARG HB2 H 1.730 0.030 2 827 78 78 ARG HB3 H 1.850 0.030 2 828 78 78 ARG CG C 27.200 0.300 1 829 78 78 ARG HG2 H 1.560 0.030 2 830 78 78 ARG HG3 H 1.661 0.030 2 831 78 78 ARG CD C 43.606 0.300 1 832 78 78 ARG HD2 H 3.235 0.030 2 833 78 78 ARG HD3 H 3.175 0.030 2 834 79 79 LEU N N 125.756 0.300 1 835 79 79 LEU H H 8.789 0.030 1 836 79 79 LEU CA C 54.346 0.300 1 837 79 79 LEU HA H 5.007 0.030 1 838 79 79 LEU CB C 44.609 0.300 1 839 79 79 LEU HB2 H 1.616 0.030 2 840 79 79 LEU HB3 H 1.548 0.030 2 841 79 79 LEU CG C 27.855 0.300 1 842 79 79 LEU HG H 1.615 0.030 1 843 79 79 LEU CD1 C 24.913 0.300 2 844 79 79 LEU HD1 H 0.832 0.030 1 845 80 80 ARG N N 121.792 0.300 1 846 80 80 ARG H H 8.908 0.030 1 847 80 80 ARG CA C 54.966 0.300 1 848 80 80 ARG HA H 4.611 0.030 1 849 80 80 ARG CB C 32.686 0.300 1 850 80 80 ARG HB2 H 1.701 0.030 2 851 80 80 ARG HB3 H 1.810 0.030 2 852 81 81 LEU N N 126.556 0.300 1 853 81 81 LEU H H 8.702 0.030 1 854 81 81 LEU CA C 55.199 0.300 1 855 81 81 LEU HA H 4.472 0.030 1 856 81 81 LEU CB C 42.368 0.300 1 857 81 81 LEU HB2 H 1.648 0.030 2 858 81 81 LEU HB3 H 1.608 0.030 2 859 81 81 LEU CG C 27.142 0.300 1 860 81 81 LEU HG H 1.607 0.030 1 861 81 81 LEU CD1 C 23.959 0.300 2 862 81 81 LEU HD1 H 0.830 0.030 1 863 81 81 LEU CD2 C 24.733 0.300 2 864 81 81 LEU HD2 H 0.859 0.030 1 865 82 82 CYS N N 121.583 0.300 1 866 82 82 CYS H H 8.466 0.030 1 867 82 82 CYS CA C 58.583 0.300 1 868 82 82 CYS HA H 4.475 0.030 1 869 82 82 CYS CB C 28.438 0.300 1 870 82 82 CYS HB2 H 2.872 0.030 2 871 82 82 CYS HB3 H 2.739 0.030 2 872 83 83 ASP N N 122.639 0.300 1 873 83 83 ASP H H 8.400 0.030 1 874 83 83 ASP CA C 54.210 0.300 1 875 83 83 ASP HA H 4.654 0.030 1 876 83 83 ASP CB C 41.291 0.300 1 877 83 83 ASP HB2 H 2.685 0.030 1 878 83 83 ASP HB3 H 2.685 0.030 1 879 83 83 ASP C C 175.900 0.300 1 880 84 84 ASP N N 121.113 0.300 1 881 84 84 ASP H H 8.310 0.030 1 882 84 84 ASP CA C 54.330 0.300 1 883 84 84 ASP HA H 4.650 0.030 1 884 84 84 ASP CB C 41.283 0.300 1 885 84 84 ASP HB2 H 2.682 0.030 1 886 84 84 ASP HB3 H 2.682 0.030 1 887 84 84 ASP C C 176.407 0.300 1 888 85 85 SER N N 116.212 0.300 1 889 85 85 SER H H 8.332 0.030 1 890 85 85 SER CA C 58.819 0.300 1 891 85 85 SER HA H 4.438 0.030 1 892 85 85 SER CB C 63.961 0.300 1 893 85 85 SER HB2 H 3.927 0.030 2 894 85 85 SER HB3 H 3.872 0.030 2 895 85 85 SER C C 174.867 0.300 1 896 86 86 GLY N N 110.652 0.300 1 897 86 86 GLY H H 8.251 0.030 1 898 86 86 GLY CA C 44.758 0.300 1 899 86 86 GLY HA2 H 4.109 0.030 1 900 86 86 GLY HA3 H 4.109 0.030 1 901 86 86 GLY C C 171.914 0.300 1 902 87 87 PRO CA C 63.192 0.300 1 903 87 87 PRO HA H 4.484 0.030 1 904 87 87 PRO CB C 32.243 0.300 1 905 87 87 PRO HB2 H 1.971 0.030 2 906 87 87 PRO HB3 H 2.286 0.030 2 907 87 87 PRO CG C 27.390 0.300 1 908 87 87 PRO HG2 H 2.018 0.030 1 909 87 87 PRO HG3 H 2.018 0.030 1 910 87 87 PRO CD C 49.828 0.300 1 911 87 87 PRO HD2 H 3.624 0.030 1 912 87 87 PRO HD3 H 3.624 0.030 1 913 87 87 PRO C C 177.470 0.300 1 914 88 88 SER N N 116.433 0.300 1 915 88 88 SER H H 8.518 0.030 1 916 88 88 SER CA C 58.330 0.300 1 917 88 88 SER HA H 4.571 0.030 1 918 88 88 SER CB C 63.896 0.300 1 919 88 88 SER HB2 H 3.924 0.030 1 920 88 88 SER HB3 H 3.924 0.030 1 921 88 88 SER C C 174.747 0.300 1 922 89 89 SER N N 117.882 0.300 1 923 89 89 SER H H 8.335 0.030 1 924 89 89 SER CA C 58.497 0.300 1 925 89 89 SER CB C 64.209 0.300 1 926 89 89 SER HB2 H 4.480 0.030 1 927 89 89 SER HB3 H 4.480 0.030 1 928 89 89 SER C C 174.100 0.300 1 929 90 90 GLY N N 116.869 0.300 1 930 90 90 GLY H H 8.053 0.030 1 931 90 90 GLY CA C 46.152 0.300 1 932 90 90 GLY HA2 H 3.756 0.030 2 933 90 90 GLY HA3 H 3.805 0.030 2 stop_ save_