data_11290 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the fibronectin type-III domain of human fibronectin type III domain containing protein 3 ; _BMRB_accession_number 11290 _BMRB_flat_file_name bmr11290.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Yoneyama M. . . 2 Tochio N. . . 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" 580 "13C chemical shifts" 437 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the fibronectin type-III domain of human fibronectin type III domain containing protein 3 ; _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 Yoneyama M. . . 2 Tochio N. . . 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 'Fibronectin type-III domain containing protein 3a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fibronectin type-III 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 'Fibronectin type-III domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GSSGSSGPSMPASPVLTKAG ITWLSLQWSKPSGTPSDEGI SYILEMEEETSGYGFKPKYD GEDLAYTVKNLRRSTKYKFK VIAYNSEGKSNPSEVVEFTT CPDSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 SER 10 MET 11 PRO 12 ALA 13 SER 14 PRO 15 VAL 16 LEU 17 THR 18 LYS 19 ALA 20 GLY 21 ILE 22 THR 23 TRP 24 LEU 25 SER 26 LEU 27 GLN 28 TRP 29 SER 30 LYS 31 PRO 32 SER 33 GLY 34 THR 35 PRO 36 SER 37 ASP 38 GLU 39 GLY 40 ILE 41 SER 42 TYR 43 ILE 44 LEU 45 GLU 46 MET 47 GLU 48 GLU 49 GLU 50 THR 51 SER 52 GLY 53 TYR 54 GLY 55 PHE 56 LYS 57 PRO 58 LYS 59 TYR 60 ASP 61 GLY 62 GLU 63 ASP 64 LEU 65 ALA 66 TYR 67 THR 68 VAL 69 LYS 70 ASN 71 LEU 72 ARG 73 ARG 74 SER 75 THR 76 LYS 77 TYR 78 LYS 79 PHE 80 LYS 81 VAL 82 ILE 83 ALA 84 TYR 85 ASN 86 SER 87 GLU 88 GLY 89 LYS 90 SER 91 ASN 92 PRO 93 SER 94 GLU 95 VAL 96 VAL 97 GLU 98 PHE 99 THR 100 THR 101 CYS 102 PRO 103 ASP 104 SER 105 GLY 106 PRO 107 SER 108 SER 109 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1X5X "Solution Structure Of The Fibronectin Type-Iii Domain Of Human Fibronectin Type Iii Domain Containing Protein 3" 100.00 109 100.00 100.00 1.71e-70 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_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P040802-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.06mM fn3 domain U-15N, {13C;} 20mM d-Tris-HCl {(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.06 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _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_Kujira _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.8 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' 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 296 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ 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 'Fibronectin type-III 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 H H 8.196 0.030 1 2 7 7 GLY HA2 H 3.997 0.030 2 3 7 7 GLY HA3 H 3.651 0.030 2 4 7 7 GLY CA C 43.954 0.300 1 5 7 7 GLY N N 109.130 0.300 1 6 8 8 PRO HA H 4.478 0.030 1 7 8 8 PRO HB2 H 2.249 0.030 2 8 8 8 PRO HB3 H 1.837 0.030 2 9 8 8 PRO HD2 H 3.531 0.030 2 10 8 8 PRO HD3 H 3.181 0.030 2 11 8 8 PRO HG2 H 1.666 0.030 2 12 8 8 PRO HG3 H 1.564 0.030 2 13 8 8 PRO C C 175.295 0.300 1 14 8 8 PRO CA C 62.162 0.300 1 15 8 8 PRO CB C 32.325 0.300 1 16 8 8 PRO CD C 49.603 0.300 1 17 8 8 PRO CG C 27.331 0.300 1 18 9 9 SER H H 8.239 0.030 1 19 9 9 SER HA H 4.286 0.030 1 20 9 9 SER HB2 H 3.954 0.030 2 21 9 9 SER HB3 H 3.885 0.030 2 22 9 9 SER C C 171.536 0.300 1 23 9 9 SER CA C 58.335 0.300 1 24 9 9 SER CB C 64.028 0.300 1 25 9 9 SER N N 115.428 0.300 1 26 10 10 MET H H 7.914 0.030 1 27 10 10 MET HA H 4.515 0.030 1 28 10 10 MET HB2 H 2.007 0.030 1 29 10 10 MET HB3 H 2.007 0.030 1 30 10 10 MET HE H 2.194 0.030 1 31 10 10 MET HG2 H 2.531 0.030 2 32 10 10 MET HG3 H 2.414 0.030 2 33 10 10 MET C C 174.932 0.300 1 34 10 10 MET CA C 54.362 0.300 1 35 10 10 MET CB C 34.377 0.300 1 36 10 10 MET CE C 16.868 0.300 1 37 10 10 MET CG C 29.879 0.300 1 38 10 10 MET N N 119.082 0.300 1 39 11 11 PRO HA H 4.672 0.030 1 40 11 11 PRO HB2 H 2.255 0.030 2 41 11 11 PRO HB3 H 2.185 0.030 2 42 11 11 PRO HD2 H 4.368 0.030 2 43 11 11 PRO HD3 H 3.835 0.030 2 44 11 11 PRO HG2 H 2.019 0.030 2 45 11 11 PRO HG3 H 1.874 0.030 2 46 11 11 PRO C C 175.612 0.300 1 47 11 11 PRO CA C 62.141 0.300 1 48 11 11 PRO CB C 32.336 0.300 1 49 11 11 PRO CD C 51.457 0.300 1 50 11 11 PRO CG C 28.175 0.300 1 51 12 12 ALA H H 8.314 0.030 1 52 12 12 ALA HA H 4.436 0.030 1 53 12 12 ALA HB H 1.521 0.030 1 54 12 12 ALA C C 177.715 0.300 1 55 12 12 ALA CA C 51.704 0.300 1 56 12 12 ALA CB C 19.208 0.300 1 57 12 12 ALA N N 121.593 0.300 1 58 13 13 SER H H 8.455 0.030 1 59 13 13 SER HA H 4.617 0.030 1 60 13 13 SER HB2 H 4.087 0.030 2 61 13 13 SER HB3 H 3.714 0.030 2 62 13 13 SER C C 172.189 0.300 1 63 13 13 SER CA C 58.200 0.300 1 64 13 13 SER CB C 62.356 0.300 1 65 13 13 SER N N 115.525 0.300 1 66 14 14 PRO HA H 5.035 0.030 1 67 14 14 PRO HB2 H 2.342 0.030 2 68 14 14 PRO HB3 H 2.012 0.030 2 69 14 14 PRO HD2 H 3.715 0.030 2 70 14 14 PRO HD3 H 3.862 0.030 2 71 14 14 PRO HG2 H 1.889 0.030 2 72 14 14 PRO HG3 H 1.653 0.030 2 73 14 14 PRO C C 173.981 0.300 1 74 14 14 PRO CA C 62.664 0.300 1 75 14 14 PRO CB C 33.305 0.300 1 76 14 14 PRO CD C 49.593 0.300 1 77 14 14 PRO CG C 27.520 0.300 1 78 15 15 VAL H H 9.340 0.030 1 79 15 15 VAL HA H 4.509 0.030 1 80 15 15 VAL HB H 1.976 0.030 1 81 15 15 VAL HG1 H 0.884 0.030 1 82 15 15 VAL HG2 H 0.858 0.030 1 83 15 15 VAL C C 174.220 0.300 1 84 15 15 VAL CA C 59.834 0.300 1 85 15 15 VAL CB C 34.962 0.300 1 86 15 15 VAL CG1 C 21.051 0.300 2 87 15 15 VAL CG2 C 20.340 0.300 2 88 15 15 VAL N N 116.574 0.300 1 89 16 16 LEU H H 7.978 0.030 1 90 16 16 LEU HA H 4.156 0.030 1 91 16 16 LEU HB2 H 1.306 0.030 2 92 16 16 LEU HB3 H -0.474 0.030 2 93 16 16 LEU HD1 H 0.524 0.030 1 94 16 16 LEU HD2 H 0.712 0.030 1 95 16 16 LEU HG H 0.879 0.030 1 96 16 16 LEU C C 176.969 0.300 1 97 16 16 LEU CA C 53.693 0.300 1 98 16 16 LEU CB C 41.718 0.300 1 99 16 16 LEU CD1 C 24.752 0.300 2 100 16 16 LEU CD2 C 26.179 0.300 2 101 16 16 LEU CG C 26.600 0.300 1 102 16 16 LEU N N 125.237 0.300 1 103 17 17 THR H H 9.042 0.030 1 104 17 17 THR HA H 4.156 0.030 1 105 17 17 THR HB H 3.928 0.030 1 106 17 17 THR HG2 H 1.011 0.030 1 107 17 17 THR C C 175.413 0.300 1 108 17 17 THR CA C 63.724 0.300 1 109 17 17 THR CB C 68.376 0.300 1 110 17 17 THR CG2 C 22.506 0.300 1 111 17 17 THR N N 123.991 0.300 1 112 18 18 LYS H H 7.372 0.030 1 113 18 18 LYS HA H 4.289 0.030 1 114 18 18 LYS HB2 H 1.983 0.030 2 115 18 18 LYS HB3 H 1.899 0.030 2 116 18 18 LYS HD2 H 1.840 0.030 1 117 18 18 LYS HD3 H 1.840 0.030 1 118 18 18 LYS HE2 H 3.044 0.030 1 119 18 18 LYS HE3 H 3.044 0.030 1 120 18 18 LYS HG2 H 1.620 0.030 2 121 18 18 LYS HG3 H 1.531 0.030 2 122 18 18 LYS C C 172.304 0.300 1 123 18 18 LYS CA C 56.576 0.300 1 124 18 18 LYS CB C 35.912 0.300 1 125 18 18 LYS CD C 29.119 0.300 1 126 18 18 LYS CE C 42.139 0.300 1 127 18 18 LYS CG C 25.334 0.300 1 128 18 18 LYS N N 119.624 0.300 1 129 19 19 ALA H H 8.393 0.030 1 130 19 19 ALA HA H 4.478 0.030 1 131 19 19 ALA HB H 1.313 0.030 1 132 19 19 ALA C C 174.755 0.300 1 133 19 19 ALA CA C 50.930 0.300 1 134 19 19 ALA CB C 23.374 0.300 1 135 19 19 ALA N N 126.007 0.300 1 136 20 20 GLY H H 7.137 0.030 1 137 20 20 GLY HA2 H 3.983 0.030 2 138 20 20 GLY HA3 H 1.583 0.030 2 139 20 20 GLY C C 173.638 0.300 1 140 20 20 GLY CA C 42.327 0.300 1 141 20 20 GLY N N 109.609 0.300 1 142 21 21 ILE H H 8.121 0.030 1 143 21 21 ILE HA H 3.997 0.030 1 144 21 21 ILE HB H 1.719 0.030 1 145 21 21 ILE HD1 H 0.956 0.030 1 146 21 21 ILE HG12 H 1.614 0.030 2 147 21 21 ILE HG13 H 0.954 0.030 2 148 21 21 ILE HG2 H 0.953 0.030 1 149 21 21 ILE C C 174.940 0.300 1 150 21 21 ILE CA C 64.399 0.300 1 151 21 21 ILE CB C 38.555 0.300 1 152 21 21 ILE CD1 C 14.323 0.300 1 153 21 21 ILE CG1 C 28.204 0.300 1 154 21 21 ILE CG2 C 18.355 0.300 1 155 21 21 ILE N N 119.240 0.300 1 156 22 22 THR H H 6.202 0.030 1 157 22 22 THR HA H 4.360 0.030 1 158 22 22 THR HB H 4.832 0.030 1 159 22 22 THR HG2 H 1.172 0.030 1 160 22 22 THR C C 173.770 0.300 1 161 22 22 THR CA C 58.968 0.300 1 162 22 22 THR CB C 70.148 0.300 1 163 22 22 THR CG2 C 21.298 0.300 1 164 22 22 THR N N 98.525 0.300 1 165 23 23 TRP H H 6.707 0.030 1 166 23 23 TRP HA H 5.474 0.030 1 167 23 23 TRP HB2 H 3.284 0.030 2 168 23 23 TRP HB3 H 2.983 0.030 2 169 23 23 TRP HD1 H 7.112 0.030 1 170 23 23 TRP HE1 H 10.150 0.030 1 171 23 23 TRP HE3 H 7.093 0.030 1 172 23 23 TRP HH2 H 6.890 0.030 1 173 23 23 TRP HZ2 H 7.447 0.030 1 174 23 23 TRP HZ3 H 6.754 0.030 1 175 23 23 TRP C C 173.675 0.300 1 176 23 23 TRP CA C 54.400 0.300 1 177 23 23 TRP CB C 31.879 0.300 1 178 23 23 TRP CD1 C 127.859 0.300 1 179 23 23 TRP CE3 C 120.661 0.300 1 180 23 23 TRP CH2 C 124.376 0.300 1 181 23 23 TRP CZ2 C 114.796 0.300 1 182 23 23 TRP CZ3 C 121.822 0.300 1 183 23 23 TRP N N 116.257 0.300 1 184 23 23 TRP NE1 N 129.989 0.300 1 185 24 24 LEU H H 8.575 0.030 1 186 24 24 LEU HA H 4.606 0.030 1 187 24 24 LEU HB2 H 1.500 0.030 2 188 24 24 LEU HB3 H 1.102 0.030 2 189 24 24 LEU HD1 H 1.086 0.030 1 190 24 24 LEU HD2 H 0.958 0.030 1 191 24 24 LEU HG H 1.411 0.030 1 192 24 24 LEU C C 174.601 0.300 1 193 24 24 LEU CA C 54.573 0.300 1 194 24 24 LEU CB C 47.089 0.300 1 195 24 24 LEU CD1 C 27.657 0.300 2 196 24 24 LEU CD2 C 23.880 0.300 2 197 24 24 LEU CG C 26.152 0.300 1 198 24 24 LEU N N 117.227 0.300 1 199 25 25 SER H H 9.027 0.030 1 200 25 25 SER HA H 5.057 0.030 1 201 25 25 SER HB2 H 4.006 0.030 2 202 25 25 SER HB3 H 3.816 0.030 2 203 25 25 SER C C 172.238 0.300 1 204 25 25 SER CA C 58.480 0.300 1 205 25 25 SER CB C 63.766 0.300 1 206 25 25 SER N N 119.148 0.300 1 207 26 26 LEU H H 8.671 0.030 1 208 26 26 LEU HA H 5.448 0.030 1 209 26 26 LEU HB2 H 1.840 0.030 2 210 26 26 LEU HB3 H 1.628 0.030 2 211 26 26 LEU HD1 H 0.262 0.030 1 212 26 26 LEU HD2 H 0.271 0.030 1 213 26 26 LEU HG H 1.362 0.030 1 214 26 26 LEU C C 176.899 0.300 1 215 26 26 LEU CA C 54.018 0.300 1 216 26 26 LEU CB C 46.737 0.300 1 217 26 26 LEU CD1 C 25.468 0.300 2 218 26 26 LEU CD2 C 25.690 0.300 2 219 26 26 LEU CG C 28.732 0.300 1 220 26 26 LEU N N 127.069 0.300 1 221 27 27 GLN H H 9.082 0.030 1 222 27 27 GLN HA H 4.737 0.030 1 223 27 27 GLN HB2 H 1.858 0.030 2 224 27 27 GLN HB3 H 1.680 0.030 2 225 27 27 GLN HE21 H 7.301 0.030 2 226 27 27 GLN HE22 H 6.642 0.030 2 227 27 27 GLN HG2 H 2.140 0.030 1 228 27 27 GLN HG3 H 2.140 0.030 1 229 27 27 GLN C C 173.127 0.300 1 230 27 27 GLN CA C 54.661 0.300 1 231 27 27 GLN CB C 33.494 0.300 1 232 27 27 GLN CG C 33.812 0.300 1 233 27 27 GLN N N 120.130 0.300 1 234 27 27 GLN NE2 N 111.976 0.300 1 235 28 28 TRP H H 8.326 0.030 1 236 28 28 TRP HA H 5.247 0.030 1 237 28 28 TRP HB2 H 3.671 0.030 2 238 28 28 TRP HB3 H 3.062 0.030 2 239 28 28 TRP HD1 H 6.114 0.030 1 240 28 28 TRP HE1 H 7.740 0.030 1 241 28 28 TRP HE3 H 6.848 0.030 1 242 28 28 TRP HH2 H 6.447 0.030 1 243 28 28 TRP HZ2 H 7.294 0.030 1 244 28 28 TRP HZ3 H 6.591 0.030 1 245 28 28 TRP C C 173.113 0.300 1 246 28 28 TRP CA C 57.037 0.300 1 247 28 28 TRP CB C 28.031 0.300 1 248 28 28 TRP CD1 C 125.548 0.300 1 249 28 28 TRP CE3 C 118.340 0.300 1 250 28 28 TRP CH2 C 122.983 0.300 1 251 28 28 TRP CZ2 C 115.386 0.300 1 252 28 28 TRP CZ3 C 120.919 0.300 1 253 28 28 TRP N N 121.950 0.300 1 254 28 28 TRP NE1 N 130.059 0.300 1 255 29 29 SER H H 8.385 0.030 1 256 29 29 SER HA H 4.784 0.030 1 257 29 29 SER HB2 H 3.803 0.030 2 258 29 29 SER HB3 H 3.728 0.030 2 259 29 29 SER C C 173.254 0.300 1 260 29 29 SER CA C 57.213 0.300 1 261 29 29 SER CB C 66.355 0.300 1 262 29 29 SER N N 111.312 0.300 1 263 30 30 LYS H H 8.480 0.030 1 264 30 30 LYS HA H 5.104 0.030 1 265 30 30 LYS HB2 H 1.822 0.030 1 266 30 30 LYS HB3 H 1.822 0.030 1 267 30 30 LYS HD2 H 1.756 0.030 1 268 30 30 LYS HD3 H 1.756 0.030 1 269 30 30 LYS HE2 H 3.063 0.030 1 270 30 30 LYS HE3 H 3.063 0.030 1 271 30 30 LYS HG2 H 1.669 0.030 2 272 30 30 LYS HG3 H 1.583 0.030 2 273 30 30 LYS C C 176.000 0.300 1 274 30 30 LYS CA C 54.711 0.300 1 275 30 30 LYS CB C 32.996 0.300 1 276 30 30 LYS CD C 29.688 0.300 1 277 30 30 LYS CE C 42.194 0.300 1 278 30 30 LYS CG C 24.167 0.300 1 279 30 30 LYS N N 124.084 0.300 1 280 31 31 PRO HA H 4.568 0.030 1 281 31 31 PRO HB2 H 2.117 0.030 1 282 31 31 PRO HB3 H 2.117 0.030 1 283 31 31 PRO HD2 H 4.213 0.030 2 284 31 31 PRO HD3 H 3.835 0.030 2 285 31 31 PRO HG2 H 2.065 0.030 2 286 31 31 PRO HG3 H 1.847 0.030 2 287 31 31 PRO CA C 62.819 0.300 1 288 31 31 PRO CB C 32.425 0.300 1 289 31 31 PRO CD C 51.025 0.300 1 290 31 31 PRO CG C 28.080 0.300 1 291 32 32 SER H H 8.684 0.030 1 292 32 32 SER HA H 4.493 0.030 1 293 32 32 SER HB2 H 3.921 0.030 1 294 32 32 SER HB3 H 3.921 0.030 1 295 32 32 SER CA C 58.356 0.300 1 296 32 32 SER CB C 63.646 0.300 1 297 32 32 SER N N 118.411 0.300 1 298 33 33 GLY HA2 H 4.162 0.030 2 299 33 33 GLY HA3 H 3.859 0.030 2 300 33 33 GLY C C 174.358 0.300 1 301 33 33 GLY CA C 45.551 0.300 1 302 34 34 THR H H 7.848 0.030 1 303 34 34 THR HA H 4.635 0.030 1 304 34 34 THR HB H 4.125 0.030 1 305 34 34 THR HG2 H 1.289 0.030 1 306 34 34 THR C C 173.306 0.300 1 307 34 34 THR CA C 60.304 0.300 1 308 34 34 THR CB C 69.909 0.300 1 309 34 34 THR CG2 C 21.670 0.300 1 310 34 34 THR N N 116.590 0.300 1 311 35 35 PRO HA H 4.460 0.030 1 312 35 35 PRO HB2 H 2.386 0.030 2 313 35 35 PRO HB3 H 1.984 0.030 2 314 35 35 PRO HD2 H 3.975 0.030 2 315 35 35 PRO HD3 H 3.758 0.030 2 316 35 35 PRO HG2 H 2.091 0.030 2 317 35 35 PRO HG3 H 2.013 0.030 2 318 35 35 PRO CA C 63.719 0.300 1 319 35 35 PRO CB C 32.386 0.300 1 320 35 35 PRO CD C 51.314 0.300 1 321 35 35 PRO CG C 27.648 0.300 1 322 36 36 SER H H 8.321 0.030 1 323 36 36 SER HA H 4.381 0.030 1 324 36 36 SER HB2 H 3.923 0.030 2 325 36 36 SER HB3 H 3.860 0.030 2 326 36 36 SER C C 174.413 0.300 1 327 36 36 SER CA C 59.136 0.300 1 328 36 36 SER CB C 63.558 0.300 1 329 36 36 SER N N 115.135 0.300 1 330 37 37 ASP H H 8.358 0.030 1 331 37 37 ASP HA H 4.621 0.030 1 332 37 37 ASP HB2 H 2.726 0.030 1 333 37 37 ASP HB3 H 2.726 0.030 1 334 37 37 ASP C C 175.815 0.300 1 335 37 37 ASP CA C 54.487 0.300 1 336 37 37 ASP CB C 40.749 0.300 1 337 37 37 ASP N N 120.433 0.300 1 338 38 38 GLU H H 7.787 0.030 1 339 38 38 GLU HA H 4.363 0.030 1 340 38 38 GLU HB2 H 2.037 0.030 2 341 38 38 GLU HB3 H 1.906 0.030 2 342 38 38 GLU HG2 H 2.264 0.030 1 343 38 38 GLU HG3 H 2.264 0.030 1 344 38 38 GLU C C 176.733 0.300 1 345 38 38 GLU CA C 56.319 0.300 1 346 38 38 GLU CB C 31.060 0.300 1 347 38 38 GLU CG C 36.243 0.300 1 348 38 38 GLU N N 120.309 0.300 1 349 39 39 GLY H H 8.718 0.030 1 350 39 39 GLY HA2 H 4.028 0.030 2 351 39 39 GLY HA3 H 3.807 0.030 2 352 39 39 GLY C C 173.667 0.300 1 353 39 39 GLY CA C 46.142 0.300 1 354 39 39 GLY N N 112.282 0.300 1 355 40 40 ILE H H 7.862 0.030 1 356 40 40 ILE HA H 4.308 0.030 1 357 40 40 ILE HB H 1.763 0.030 1 358 40 40 ILE HD1 H 0.834 0.030 1 359 40 40 ILE HG12 H 1.381 0.030 2 360 40 40 ILE HG13 H 1.033 0.030 2 361 40 40 ILE HG2 H 0.613 0.030 1 362 40 40 ILE C C 174.258 0.300 1 363 40 40 ILE CA C 60.099 0.300 1 364 40 40 ILE CB C 39.678 0.300 1 365 40 40 ILE CD1 C 13.189 0.300 1 366 40 40 ILE CG1 C 28.031 0.300 1 367 40 40 ILE CG2 C 18.504 0.300 1 368 40 40 ILE N N 122.613 0.300 1 369 41 41 SER H H 8.188 0.030 1 370 41 41 SER HA H 4.539 0.030 1 371 41 41 SER HB2 H 3.096 0.030 2 372 41 41 SER HB3 H 1.862 0.030 2 373 41 41 SER C C 170.149 0.300 1 374 41 41 SER CA C 57.272 0.300 1 375 41 41 SER CB C 65.635 0.300 1 376 41 41 SER N N 122.059 0.300 1 377 42 42 TYR H H 9.287 0.030 1 378 42 42 TYR HA H 5.612 0.030 1 379 42 42 TYR HB2 H 3.084 0.030 2 380 42 42 TYR HB3 H 2.688 0.030 2 381 42 42 TYR HD1 H 7.182 0.030 1 382 42 42 TYR HD2 H 7.182 0.030 1 383 42 42 TYR HE1 H 6.719 0.030 1 384 42 42 TYR HE2 H 6.719 0.030 1 385 42 42 TYR C C 174.400 0.300 1 386 42 42 TYR CA C 56.821 0.300 1 387 42 42 TYR CB C 43.094 0.300 1 388 42 42 TYR CD1 C 133.903 0.300 1 389 42 42 TYR CD2 C 133.903 0.300 1 390 42 42 TYR CE1 C 117.976 0.300 1 391 42 42 TYR CE2 C 117.976 0.300 1 392 42 42 TYR N N 118.516 0.300 1 393 43 43 ILE H H 9.128 0.030 1 394 43 43 ILE HA H 5.157 0.030 1 395 43 43 ILE HB H 1.649 0.030 1 396 43 43 ILE HD1 H 0.583 0.030 1 397 43 43 ILE HG12 H 1.678 0.030 2 398 43 43 ILE HG13 H 0.983 0.030 2 399 43 43 ILE HG2 H 0.915 0.030 1 400 43 43 ILE C C 175.692 0.300 1 401 43 43 ILE CA C 59.412 0.300 1 402 43 43 ILE CB C 41.919 0.300 1 403 43 43 ILE CD1 C 13.987 0.300 1 404 43 43 ILE CG1 C 27.770 0.300 1 405 43 43 ILE CG2 C 17.963 0.300 1 406 43 43 ILE N N 118.040 0.300 1 407 44 44 LEU H H 8.799 0.030 1 408 44 44 LEU HA H 4.853 0.030 1 409 44 44 LEU HB2 H 1.958 0.030 2 410 44 44 LEU HB3 H 0.844 0.030 2 411 44 44 LEU HD1 H 0.767 0.030 1 412 44 44 LEU HD2 H 1.049 0.030 1 413 44 44 LEU HG H 1.518 0.030 1 414 44 44 LEU C C 175.524 0.300 1 415 44 44 LEU CA C 52.936 0.300 1 416 44 44 LEU CB C 44.967 0.300 1 417 44 44 LEU CD1 C 22.601 0.300 2 418 44 44 LEU CD2 C 26.400 0.300 2 419 44 44 LEU CG C 28.053 0.300 1 420 44 44 LEU N N 127.363 0.300 1 421 45 45 GLU H H 9.242 0.030 1 422 45 45 GLU HA H 5.217 0.030 1 423 45 45 GLU HB2 H 1.916 0.030 2 424 45 45 GLU HB3 H 1.809 0.030 2 425 45 45 GLU HG2 H 2.117 0.030 2 426 45 45 GLU HG3 H 1.625 0.030 2 427 45 45 GLU C C 174.798 0.300 1 428 45 45 GLU CA C 55.175 0.300 1 429 45 45 GLU CB C 33.916 0.300 1 430 45 45 GLU CG C 37.065 0.300 1 431 45 45 GLU N N 127.332 0.300 1 432 46 46 MET H H 8.966 0.030 1 433 46 46 MET HA H 5.723 0.030 1 434 46 46 MET HB2 H 2.029 0.030 2 435 46 46 MET HB3 H 1.703 0.030 2 436 46 46 MET HE H 1.971 0.030 1 437 46 46 MET HG2 H 1.782 0.030 2 438 46 46 MET HG3 H 1.628 0.030 2 439 46 46 MET C C 174.873 0.300 1 440 46 46 MET CA C 53.464 0.300 1 441 46 46 MET CB C 41.471 0.300 1 442 46 46 MET CE C 18.734 0.300 1 443 46 46 MET CG C 32.419 0.300 1 444 46 46 MET N N 121.022 0.300 1 445 47 47 GLU H H 8.803 0.030 1 446 47 47 GLU HA H 4.226 0.030 1 447 47 47 GLU HB2 H 0.944 0.030 2 448 47 47 GLU HB3 H -0.143 0.030 2 449 47 47 GLU HG2 H 1.482 0.030 1 450 47 47 GLU HG3 H 1.482 0.030 1 451 47 47 GLU C C 174.329 0.300 1 452 47 47 GLU CA C 54.936 0.300 1 453 47 47 GLU CB C 31.965 0.300 1 454 47 47 GLU CG C 36.620 0.300 1 455 47 47 GLU N N 130.445 0.300 1 456 48 48 GLU H H 8.691 0.030 1 457 48 48 GLU HA H 4.476 0.030 1 458 48 48 GLU HB2 H 2.151 0.030 2 459 48 48 GLU HB3 H 1.977 0.030 2 460 48 48 GLU HG2 H 2.144 0.030 2 461 48 48 GLU HG3 H 2.085 0.030 2 462 48 48 GLU C C 176.462 0.300 1 463 48 48 GLU CA C 55.523 0.300 1 464 48 48 GLU CB C 31.632 0.300 1 465 48 48 GLU CG C 36.880 0.300 1 466 48 48 GLU N N 128.636 0.300 1 467 49 49 GLU HA H 3.909 0.030 1 468 49 49 GLU HB2 H 2.003 0.030 2 469 49 49 GLU HB3 H 1.924 0.030 2 470 49 49 GLU HG2 H 2.191 0.030 1 471 49 49 GLU HG3 H 2.191 0.030 1 472 49 49 GLU C C 177.256 0.300 1 473 49 49 GLU CA C 59.360 0.300 1 474 49 49 GLU CB C 30.073 0.300 1 475 49 49 GLU CG C 35.961 0.300 1 476 50 50 THR H H 8.098 0.030 1 477 50 50 THR HA H 4.138 0.030 1 478 50 50 THR HB H 4.300 0.030 1 479 50 50 THR HG2 H 1.196 0.030 1 480 50 50 THR C C 175.478 0.300 1 481 50 50 THR CA C 63.306 0.300 1 482 50 50 THR CB C 68.905 0.300 1 483 50 50 THR CG2 C 22.118 0.300 1 484 50 50 THR N N 111.008 0.300 1 485 51 51 SER H H 8.001 0.030 1 486 51 51 SER HA H 4.250 0.030 1 487 51 51 SER HB2 H 3.847 0.030 2 488 51 51 SER HB3 H 3.780 0.030 2 489 51 51 SER C C 175.310 0.300 1 490 51 51 SER CA C 59.272 0.300 1 491 51 51 SER CB C 63.990 0.300 1 492 51 51 SER N N 117.139 0.300 1 493 52 52 GLY H H 7.922 0.030 1 494 52 52 GLY HA2 H 3.970 0.030 2 495 52 52 GLY HA3 H 3.815 0.030 2 496 52 52 GLY C C 174.418 0.300 1 497 52 52 GLY CA C 45.544 0.300 1 498 52 52 GLY N N 109.891 0.300 1 499 53 53 TYR H H 8.021 0.030 1 500 53 53 TYR HA H 4.621 0.030 1 501 53 53 TYR HB2 H 3.146 0.030 2 502 53 53 TYR HB3 H 2.955 0.030 2 503 53 53 TYR HD1 H 7.134 0.030 1 504 53 53 TYR HD2 H 7.134 0.030 1 505 53 53 TYR HE1 H 6.878 0.030 1 506 53 53 TYR HE2 H 6.878 0.030 1 507 53 53 TYR C C 176.660 0.300 1 508 53 53 TYR CA C 57.793 0.300 1 509 53 53 TYR CB C 38.749 0.300 1 510 53 53 TYR CD1 C 132.835 0.300 1 511 53 53 TYR CD2 C 132.835 0.300 1 512 53 53 TYR CE1 C 118.471 0.300 1 513 53 53 TYR CE2 C 118.471 0.300 1 514 53 53 TYR N N 118.406 0.300 1 515 54 54 GLY H H 8.783 0.030 1 516 54 54 GLY HA2 H 4.174 0.030 2 517 54 54 GLY HA3 H 3.894 0.030 2 518 54 54 GLY C C 173.539 0.300 1 519 54 54 GLY CA C 44.497 0.300 1 520 54 54 GLY N N 109.625 0.300 1 521 55 55 PHE H H 8.598 0.030 1 522 55 55 PHE HA H 4.311 0.030 1 523 55 55 PHE HB2 H 2.879 0.030 2 524 55 55 PHE HB3 H 2.833 0.030 2 525 55 55 PHE HD1 H 7.036 0.030 1 526 55 55 PHE HD2 H 7.036 0.030 1 527 55 55 PHE HE1 H 7.068 0.030 1 528 55 55 PHE HE2 H 7.068 0.030 1 529 55 55 PHE HZ H 7.079 0.030 1 530 55 55 PHE C C 177.272 0.300 1 531 55 55 PHE CA C 59.331 0.300 1 532 55 55 PHE CB C 40.080 0.300 1 533 55 55 PHE CD1 C 131.918 0.300 1 534 55 55 PHE CD2 C 131.918 0.300 1 535 55 55 PHE CE1 C 131.806 0.300 1 536 55 55 PHE CE2 C 131.806 0.300 1 537 55 55 PHE CZ C 130.075 0.300 1 538 55 55 PHE N N 119.194 0.300 1 539 56 56 LYS H H 8.737 0.030 1 540 56 56 LYS HA H 5.017 0.030 1 541 56 56 LYS HB2 H 1.925 0.030 2 542 56 56 LYS HB3 H 1.822 0.030 2 543 56 56 LYS HD2 H 1.784 0.030 2 544 56 56 LYS HD3 H 1.673 0.030 2 545 56 56 LYS HE2 H 2.929 0.030 1 546 56 56 LYS HE3 H 2.929 0.030 1 547 56 56 LYS HG2 H 1.523 0.030 2 548 56 56 LYS HG3 H 1.460 0.030 2 549 56 56 LYS C C 174.617 0.300 1 550 56 56 LYS CA C 52.404 0.300 1 551 56 56 LYS CB C 35.219 0.300 1 552 56 56 LYS CD C 28.923 0.300 1 553 56 56 LYS CE C 42.246 0.300 1 554 56 56 LYS CG C 24.390 0.300 1 555 56 56 LYS N N 121.774 0.300 1 556 57 57 PRO HA H 4.732 0.030 1 557 57 57 PRO HB2 H 2.137 0.030 2 558 57 57 PRO HB3 H 1.942 0.030 2 559 57 57 PRO HD2 H 3.927 0.030 2 560 57 57 PRO HD3 H 3.735 0.030 2 561 57 57 PRO HG2 H 2.229 0.030 2 562 57 57 PRO HG3 H 2.069 0.030 2 563 57 57 PRO C C 177.416 0.300 1 564 57 57 PRO CA C 63.267 0.300 1 565 57 57 PRO CB C 31.979 0.300 1 566 57 57 PRO CD C 50.785 0.300 1 567 57 57 PRO CG C 27.782 0.300 1 568 58 58 LYS H H 9.630 0.030 1 569 58 58 LYS HA H 4.725 0.030 1 570 58 58 LYS HB2 H 2.210 0.030 2 571 58 58 LYS HB3 H 1.672 0.030 2 572 58 58 LYS HD2 H 1.931 0.030 2 573 58 58 LYS HD3 H 1.865 0.030 2 574 58 58 LYS HE2 H 3.285 0.030 2 575 58 58 LYS HE3 H 2.958 0.030 2 576 58 58 LYS HG2 H 1.876 0.030 2 577 58 58 LYS HG3 H 1.770 0.030 2 578 58 58 LYS C C 174.921 0.300 1 579 58 58 LYS CA C 53.323 0.300 1 580 58 58 LYS CB C 33.606 0.300 1 581 58 58 LYS CD C 27.064 0.300 1 582 58 58 LYS CE C 41.963 0.300 1 583 58 58 LYS CG C 24.781 0.300 1 584 58 58 LYS N N 121.578 0.300 1 585 59 59 TYR H H 7.412 0.030 1 586 59 59 TYR HA H 4.242 0.030 1 587 59 59 TYR HB2 H 2.071 0.030 2 588 59 59 TYR HB3 H 2.035 0.030 2 589 59 59 TYR HD1 H 6.720 0.030 1 590 59 59 TYR HD2 H 6.720 0.030 1 591 59 59 TYR HE1 H 7.054 0.030 1 592 59 59 TYR HE2 H 7.054 0.030 1 593 59 59 TYR C C 171.954 0.300 1 594 59 59 TYR CA C 58.251 0.300 1 595 59 59 TYR CB C 41.603 0.300 1 596 59 59 TYR CD1 C 132.743 0.300 1 597 59 59 TYR CD2 C 132.743 0.300 1 598 59 59 TYR CE1 C 118.340 0.300 1 599 59 59 TYR CE2 C 118.340 0.300 1 600 59 59 TYR N N 117.665 0.300 1 601 60 60 ASP H H 6.897 0.030 1 602 60 60 ASP HA H 5.635 0.030 1 603 60 60 ASP HB2 H 2.547 0.030 2 604 60 60 ASP HB3 H 2.340 0.030 2 605 60 60 ASP C C 175.701 0.300 1 606 60 60 ASP CA C 51.936 0.300 1 607 60 60 ASP CB C 42.298 0.300 1 608 60 60 ASP N N 127.509 0.300 1 609 61 61 GLY H H 8.978 0.030 1 610 61 61 GLY HA2 H 4.320 0.030 2 611 61 61 GLY HA3 H 4.112 0.030 2 612 61 61 GLY C C 172.987 0.300 1 613 61 61 GLY CA C 46.521 0.300 1 614 61 61 GLY N N 114.675 0.300 1 615 62 62 GLU H H 8.731 0.030 1 616 62 62 GLU HA H 4.767 0.030 1 617 62 62 GLU HB2 H 2.400 0.030 2 618 62 62 GLU HB3 H 2.142 0.030 2 619 62 62 GLU HG2 H 2.467 0.030 2 620 62 62 GLU HG3 H 2.350 0.030 2 621 62 62 GLU C C 177.169 0.300 1 622 62 62 GLU CA C 57.653 0.300 1 623 62 62 GLU CB C 31.471 0.300 1 624 62 62 GLU CG C 37.140 0.300 1 625 62 62 GLU N N 117.066 0.300 1 626 63 63 ASP H H 8.812 0.030 1 627 63 63 ASP HA H 4.647 0.030 1 628 63 63 ASP HB2 H 2.908 0.030 2 629 63 63 ASP HB3 H 2.770 0.030 2 630 63 63 ASP C C 172.632 0.300 1 631 63 63 ASP CA C 55.084 0.300 1 632 63 63 ASP CB C 41.488 0.300 1 633 63 63 ASP N N 121.073 0.300 1 634 64 64 LEU H H 7.397 0.030 1 635 64 64 LEU HA H 3.148 0.030 1 636 64 64 LEU HB2 H 1.443 0.030 2 637 64 64 LEU HB3 H 0.887 0.030 2 638 64 64 LEU HD1 H 0.871 0.030 1 639 64 64 LEU HD2 H 0.531 0.030 1 640 64 64 LEU HG H 1.329 0.030 1 641 64 64 LEU C C 174.015 0.300 1 642 64 64 LEU CA C 52.796 0.300 1 643 64 64 LEU CB C 41.408 0.300 1 644 64 64 LEU CD1 C 26.046 0.300 2 645 64 64 LEU CD2 C 24.535 0.300 2 646 64 64 LEU CG C 27.311 0.300 1 647 64 64 LEU N N 113.953 0.300 1 648 65 65 ALA H H 6.293 0.030 1 649 65 65 ALA HA H 3.878 0.030 1 650 65 65 ALA HB H 0.975 0.030 1 651 65 65 ALA C C 175.538 0.300 1 652 65 65 ALA CA C 50.750 0.300 1 653 65 65 ALA CB C 22.615 0.300 1 654 65 65 ALA N N 117.624 0.300 1 655 66 66 TYR H H 7.936 0.030 1 656 66 66 TYR HA H 4.210 0.030 1 657 66 66 TYR HB2 H 3.010 0.030 2 658 66 66 TYR HB3 H 2.285 0.030 2 659 66 66 TYR HD1 H 6.849 0.030 1 660 66 66 TYR HD2 H 6.849 0.030 1 661 66 66 TYR HE1 H 6.923 0.030 1 662 66 66 TYR HE2 H 6.923 0.030 1 663 66 66 TYR C C 173.286 0.300 1 664 66 66 TYR CA C 59.377 0.300 1 665 66 66 TYR CB C 42.599 0.300 1 666 66 66 TYR CD1 C 132.776 0.300 1 667 66 66 TYR CD2 C 132.776 0.300 1 668 66 66 TYR CE1 C 118.684 0.300 1 669 66 66 TYR CE2 C 118.684 0.300 1 670 66 66 TYR N N 117.355 0.300 1 671 67 67 THR H H 7.196 0.030 1 672 67 67 THR HA H 4.981 0.030 1 673 67 67 THR HB H 3.573 0.030 1 674 67 67 THR HG2 H 0.816 0.030 1 675 67 67 THR C C 171.918 0.300 1 676 67 67 THR CA C 61.384 0.300 1 677 67 67 THR CB C 69.440 0.300 1 678 67 67 THR CG2 C 21.251 0.300 1 679 67 67 THR N N 123.551 0.300 1 680 68 68 VAL H H 8.826 0.030 1 681 68 68 VAL HA H 4.029 0.030 1 682 68 68 VAL HB H 2.190 0.030 1 683 68 68 VAL HG1 H 1.327 0.030 1 684 68 68 VAL HG2 H 1.289 0.030 1 685 68 68 VAL C C 174.768 0.300 1 686 68 68 VAL CA C 61.845 0.300 1 687 68 68 VAL CB C 32.491 0.300 1 688 68 68 VAL CG1 C 23.364 0.300 2 689 68 68 VAL CG2 C 22.051 0.300 2 690 68 68 VAL N N 127.680 0.300 1 691 69 69 LYS H H 8.285 0.030 1 692 69 69 LYS HA H 5.024 0.030 1 693 69 69 LYS HB2 H 1.938 0.030 2 694 69 69 LYS HB3 H 1.685 0.030 2 695 69 69 LYS HD2 H 1.552 0.030 1 696 69 69 LYS HD3 H 1.552 0.030 1 697 69 69 LYS HE2 H 2.747 0.030 2 698 69 69 LYS HE3 H 2.716 0.030 2 699 69 69 LYS HG2 H 1.309 0.030 2 700 69 69 LYS HG3 H 1.173 0.030 2 701 69 69 LYS C C 175.298 0.300 1 702 69 69 LYS CA C 55.066 0.300 1 703 69 69 LYS CB C 35.342 0.300 1 704 69 69 LYS CD C 29.288 0.300 1 705 69 69 LYS CE C 41.877 0.300 1 706 69 69 LYS CG C 25.617 0.300 1 707 69 69 LYS N N 124.908 0.300 1 708 70 70 ASN H H 9.090 0.030 1 709 70 70 ASN HA H 4.458 0.030 1 710 70 70 ASN HB2 H 3.092 0.030 2 711 70 70 ASN HB3 H 2.993 0.030 2 712 70 70 ASN HD21 H 7.654 0.030 2 713 70 70 ASN HD22 H 6.983 0.030 2 714 70 70 ASN C C 175.147 0.300 1 715 70 70 ASN CA C 54.590 0.300 1 716 70 70 ASN CB C 37.077 0.300 1 717 70 70 ASN N N 113.095 0.300 1 718 70 70 ASN ND2 N 113.952 0.300 1 719 71 71 LEU H H 8.641 0.030 1 720 71 71 LEU HA H 4.421 0.030 1 721 71 71 LEU HB2 H 1.551 0.030 2 722 71 71 LEU HB3 H 1.010 0.030 2 723 71 71 LEU HD1 H 0.239 0.030 1 724 71 71 LEU HD2 H 0.184 0.030 1 725 71 71 LEU HG H 1.189 0.030 1 726 71 71 LEU C C 175.157 0.300 1 727 71 71 LEU CA C 53.050 0.300 1 728 71 71 LEU CB C 41.166 0.300 1 729 71 71 LEU CD1 C 25.264 0.300 2 730 71 71 LEU CD2 C 20.188 0.300 2 731 71 71 LEU CG C 26.169 0.300 1 732 71 71 LEU N N 117.779 0.300 1 733 72 72 ARG H H 8.234 0.030 1 734 72 72 ARG HA H 4.592 0.030 1 735 72 72 ARG HB2 H 1.869 0.030 2 736 72 72 ARG HB3 H 1.769 0.030 2 737 72 72 ARG HD2 H 3.225 0.030 1 738 72 72 ARG HD3 H 3.225 0.030 1 739 72 72 ARG HG2 H 1.760 0.030 1 740 72 72 ARG HG3 H 1.760 0.030 1 741 72 72 ARG C C 175.942 0.300 1 742 72 72 ARG CA C 54.802 0.300 1 743 72 72 ARG CB C 33.037 0.300 1 744 72 72 ARG CD C 43.704 0.300 1 745 72 72 ARG CG C 27.741 0.300 1 746 72 72 ARG N N 119.076 0.300 1 747 73 73 ARG H H 8.319 0.030 1 748 73 73 ARG HA H 4.784 0.030 1 749 73 73 ARG HB2 H 1.883 0.030 2 750 73 73 ARG HB3 H 1.731 0.030 2 751 73 73 ARG HD2 H 3.205 0.030 1 752 73 73 ARG HD3 H 3.205 0.030 1 753 73 73 ARG HG2 H 1.643 0.030 1 754 73 73 ARG HG3 H 1.643 0.030 1 755 73 73 ARG C C 176.614 0.300 1 756 73 73 ARG CA C 56.174 0.300 1 757 73 73 ARG CB C 31.028 0.300 1 758 73 73 ARG CD C 43.810 0.300 1 759 73 73 ARG CG C 26.771 0.300 1 760 73 73 ARG N N 122.110 0.300 1 761 74 74 SER H H 7.816 0.030 1 762 74 74 SER HA H 3.757 0.030 1 763 74 74 SER HB2 H 3.956 0.030 2 764 74 74 SER HB3 H 3.590 0.030 2 765 74 74 SER C C 173.213 0.300 1 766 74 74 SER CA C 58.093 0.300 1 767 74 74 SER CB C 63.109 0.300 1 768 74 74 SER N N 121.640 0.300 1 769 75 75 THR H H 8.477 0.030 1 770 75 75 THR HA H 4.448 0.030 1 771 75 75 THR HB H 3.955 0.030 1 772 75 75 THR HG2 H 0.777 0.030 1 773 75 75 THR C C 170.713 0.300 1 774 75 75 THR CA C 62.581 0.300 1 775 75 75 THR CB C 71.551 0.300 1 776 75 75 THR CG2 C 20.112 0.300 1 777 75 75 THR N N 117.095 0.300 1 778 76 76 LYS H H 8.077 0.030 1 779 76 76 LYS HA H 4.784 0.030 1 780 76 76 LYS HB2 H 1.514 0.030 1 781 76 76 LYS HB3 H 1.514 0.030 1 782 76 76 LYS HD2 H 1.498 0.030 1 783 76 76 LYS HD3 H 1.498 0.030 1 784 76 76 LYS HE2 H 2.850 0.030 1 785 76 76 LYS HE3 H 2.850 0.030 1 786 76 76 LYS HG2 H 1.340 0.030 2 787 76 76 LYS HG3 H 1.246 0.030 2 788 76 76 LYS C C 175.256 0.300 1 789 76 76 LYS CA C 55.928 0.300 1 790 76 76 LYS CB C 33.834 0.300 1 791 76 76 LYS CD C 29.188 0.300 1 792 76 76 LYS CE C 41.952 0.300 1 793 76 76 LYS CG C 25.169 0.300 1 794 76 76 LYS N N 125.348 0.300 1 795 77 77 TYR H H 9.286 0.030 1 796 77 77 TYR HA H 4.720 0.030 1 797 77 77 TYR HB2 H 2.652 0.030 2 798 77 77 TYR HB3 H 2.541 0.030 2 799 77 77 TYR HD1 H 7.110 0.030 1 800 77 77 TYR HD2 H 7.110 0.030 1 801 77 77 TYR HE1 H 6.820 0.030 1 802 77 77 TYR HE2 H 6.820 0.030 1 803 77 77 TYR C C 173.729 0.300 1 804 77 77 TYR CA C 57.987 0.300 1 805 77 77 TYR CB C 43.949 0.300 1 806 77 77 TYR CD1 C 133.257 0.300 1 807 77 77 TYR CD2 C 133.257 0.300 1 808 77 77 TYR CE1 C 118.182 0.300 1 809 77 77 TYR CE2 C 118.182 0.300 1 810 77 77 TYR N N 123.707 0.300 1 811 78 78 LYS H H 8.406 0.030 1 812 78 78 LYS HA H 5.383 0.030 1 813 78 78 LYS HB2 H 1.747 0.030 2 814 78 78 LYS HB3 H 1.518 0.030 2 815 78 78 LYS HD2 H 1.617 0.030 1 816 78 78 LYS HD3 H 1.617 0.030 1 817 78 78 LYS HE2 H 2.829 0.030 1 818 78 78 LYS HE3 H 2.829 0.030 1 819 78 78 LYS HG2 H 1.512 0.030 2 820 78 78 LYS HG3 H 1.209 0.030 2 821 78 78 LYS C C 176.182 0.300 1 822 78 78 LYS CA C 54.270 0.300 1 823 78 78 LYS CB C 36.096 0.300 1 824 78 78 LYS CD C 29.552 0.300 1 825 78 78 LYS CE C 42.169 0.300 1 826 78 78 LYS CG C 25.617 0.300 1 827 78 78 LYS N N 119.754 0.300 1 828 79 79 PHE H H 9.353 0.030 1 829 79 79 PHE HA H 6.145 0.030 1 830 79 79 PHE HB2 H 3.019 0.030 2 831 79 79 PHE HB3 H 2.639 0.030 2 832 79 79 PHE HD1 H 7.263 0.030 1 833 79 79 PHE HD2 H 7.263 0.030 1 834 79 79 PHE HE1 H 7.334 0.030 1 835 79 79 PHE HE2 H 7.334 0.030 1 836 79 79 PHE HZ H 7.117 0.030 1 837 79 79 PHE C C 174.702 0.300 1 838 79 79 PHE CA C 57.055 0.300 1 839 79 79 PHE CB C 45.517 0.300 1 840 79 79 PHE CD1 C 132.434 0.300 1 841 79 79 PHE CD2 C 132.434 0.300 1 842 79 79 PHE CE1 C 131.574 0.300 1 843 79 79 PHE CE2 C 131.574 0.300 1 844 79 79 PHE CZ C 129.183 0.300 1 845 79 79 PHE N N 116.097 0.300 1 846 80 80 LYS H H 8.602 0.030 1 847 80 80 LYS HA H 4.332 0.030 1 848 80 80 LYS HB2 H 1.620 0.030 1 849 80 80 LYS HB3 H 1.620 0.030 1 850 80 80 LYS HD2 H 1.152 0.030 2 851 80 80 LYS HD3 H 0.788 0.030 2 852 80 80 LYS HE2 H 1.805 0.030 2 853 80 80 LYS HE3 H 1.297 0.030 2 854 80 80 LYS HG2 H 0.876 0.030 1 855 80 80 LYS HG3 H 0.876 0.030 1 856 80 80 LYS C C 172.938 0.300 1 857 80 80 LYS CA C 55.400 0.300 1 858 80 80 LYS CB C 36.123 0.300 1 859 80 80 LYS CD C 29.547 0.300 1 860 80 80 LYS CE C 40.792 0.300 1 861 80 80 LYS CG C 23.357 0.300 1 862 80 80 LYS N N 113.531 0.300 1 863 81 81 VAL H H 8.471 0.030 1 864 81 81 VAL HA H 5.350 0.030 1 865 81 81 VAL HB H 1.351 0.030 1 866 81 81 VAL HG1 H 0.611 0.030 1 867 81 81 VAL HG2 H 0.215 0.030 1 868 81 81 VAL C C 172.879 0.300 1 869 81 81 VAL CA C 59.276 0.300 1 870 81 81 VAL CB C 36.356 0.300 1 871 81 81 VAL CG1 C 20.343 0.300 2 872 81 81 VAL CG2 C 21.412 0.300 2 873 81 81 VAL N N 119.423 0.300 1 874 82 82 ILE H H 8.980 0.030 1 875 82 82 ILE HA H 3.968 0.030 1 876 82 82 ILE HB H 1.649 0.030 1 877 82 82 ILE HD1 H 0.751 0.030 1 878 82 82 ILE HG12 H 1.287 0.030 2 879 82 82 ILE HG13 H 0.880 0.030 2 880 82 82 ILE HG2 H 0.900 0.030 1 881 82 82 ILE C C 174.337 0.300 1 882 82 82 ILE CA C 60.972 0.300 1 883 82 82 ILE CB C 42.699 0.300 1 884 82 82 ILE CD1 C 15.114 0.300 1 885 82 82 ILE CG1 C 29.851 0.300 1 886 82 82 ILE CG2 C 18.991 0.300 1 887 82 82 ILE N N 127.641 0.300 1 888 83 83 ALA H H 8.494 0.030 1 889 83 83 ALA HA H 5.452 0.030 1 890 83 83 ALA HB H 1.287 0.030 1 891 83 83 ALA C C 175.721 0.300 1 892 83 83 ALA CA C 49.614 0.300 1 893 83 83 ALA CB C 22.399 0.300 1 894 83 83 ALA N N 128.240 0.300 1 895 84 84 TYR H H 9.470 0.030 1 896 84 84 TYR HA H 5.286 0.030 1 897 84 84 TYR HB2 H 3.089 0.030 2 898 84 84 TYR HB3 H 2.680 0.030 2 899 84 84 TYR HD1 H 6.615 0.030 1 900 84 84 TYR HD2 H 6.615 0.030 1 901 84 84 TYR HE1 H 6.556 0.030 1 902 84 84 TYR HE2 H 6.556 0.030 1 903 84 84 TYR C C 171.796 0.300 1 904 84 84 TYR CA C 56.474 0.300 1 905 84 84 TYR CB C 42.268 0.300 1 906 84 84 TYR CD1 C 133.199 0.300 1 907 84 84 TYR CD2 C 133.199 0.300 1 908 84 84 TYR CE1 C 118.340 0.300 1 909 84 84 TYR CE2 C 118.340 0.300 1 910 84 84 TYR N N 118.464 0.300 1 911 85 85 ASN H H 8.669 0.030 1 912 85 85 ASN HA H 4.803 0.030 1 913 85 85 ASN HB2 H 3.485 0.030 2 914 85 85 ASN HB3 H 2.884 0.030 2 915 85 85 ASN HD21 H 7.479 0.030 2 916 85 85 ASN HD22 H 7.157 0.030 2 917 85 85 ASN C C 176.380 0.300 1 918 85 85 ASN CA C 51.299 0.300 1 919 85 85 ASN CB C 39.832 0.300 1 920 85 85 ASN N N 119.092 0.300 1 921 85 85 ASN ND2 N 110.142 0.300 1 922 86 86 SER H H 8.567 0.030 1 923 86 86 SER HA H 4.213 0.030 1 924 86 86 SER HB2 H 4.007 0.030 2 925 86 86 SER HB3 H 3.944 0.030 2 926 86 86 SER C C 175.344 0.300 1 927 86 86 SER CA C 61.349 0.300 1 928 86 86 SER CB C 62.858 0.300 1 929 86 86 SER N N 112.949 0.300 1 930 87 87 GLU H H 8.006 0.030 1 931 87 87 GLU HA H 4.329 0.030 1 932 87 87 GLU HB2 H 2.064 0.030 2 933 87 87 GLU HB3 H 1.948 0.030 2 934 87 87 GLU HG2 H 2.211 0.030 2 935 87 87 GLU HG3 H 2.150 0.030 2 936 87 87 GLU C C 176.750 0.300 1 937 87 87 GLU CA C 56.790 0.300 1 938 87 87 GLU CB C 30.448 0.300 1 939 87 87 GLU CG C 36.721 0.300 1 940 87 87 GLU N N 119.631 0.300 1 941 88 88 GLY H H 7.781 0.030 1 942 88 88 GLY HA2 H 4.274 0.030 2 943 88 88 GLY HA3 H 3.944 0.030 2 944 88 88 GLY C C 170.905 0.300 1 945 88 88 GLY CA C 45.439 0.300 1 946 88 88 GLY N N 106.137 0.300 1 947 89 89 LYS H H 8.218 0.030 1 948 89 89 LYS HA H 4.866 0.030 1 949 89 89 LYS HB2 H 1.804 0.030 2 950 89 89 LYS HB3 H 1.659 0.030 2 951 89 89 LYS HD2 H 1.519 0.030 1 952 89 89 LYS HD3 H 1.519 0.030 1 953 89 89 LYS HE2 H 2.659 0.030 1 954 89 89 LYS HE3 H 2.659 0.030 1 955 89 89 LYS HG2 H 1.375 0.030 2 956 89 89 LYS HG3 H 1.302 0.030 2 957 89 89 LYS C C 176.603 0.300 1 958 89 89 LYS CA C 54.854 0.300 1 959 89 89 LYS CB C 35.178 0.300 1 960 89 89 LYS CD C 29.535 0.300 1 961 89 89 LYS CE C 42.139 0.300 1 962 89 89 LYS CG C 25.257 0.300 1 963 89 89 LYS N N 117.724 0.300 1 964 90 90 SER H H 9.487 0.030 1 965 90 90 SER HA H 4.475 0.030 1 966 90 90 SER HB2 H 4.119 0.030 2 967 90 90 SER HB3 H 3.652 0.030 2 968 90 90 SER C C 174.780 0.300 1 969 90 90 SER CA C 58.219 0.300 1 970 90 90 SER CB C 67.280 0.300 1 971 90 90 SER N N 120.436 0.300 1 972 91 91 ASN H H 8.680 0.030 1 973 91 91 ASN HA H 4.891 0.030 1 974 91 91 ASN HB2 H 2.910 0.030 2 975 91 91 ASN HB3 H 2.496 0.030 2 976 91 91 ASN HD21 H 7.627 0.030 2 977 91 91 ASN HD22 H 7.088 0.030 2 978 91 91 ASN C C 174.495 0.300 1 979 91 91 ASN CA C 52.426 0.300 1 980 91 91 ASN CB C 37.825 0.300 1 981 91 91 ASN N N 118.423 0.300 1 982 91 91 ASN ND2 N 113.191 0.300 1 983 92 92 PRO HA H 4.579 0.030 1 984 92 92 PRO HB2 H 1.926 0.030 2 985 92 92 PRO HB3 H 1.867 0.030 2 986 92 92 PRO HD2 H 3.798 0.030 2 987 92 92 PRO HD3 H 3.641 0.030 2 988 92 92 PRO HG2 H 2.029 0.030 2 989 92 92 PRO HG3 H 1.863 0.030 2 990 92 92 PRO C C 175.892 0.300 1 991 92 92 PRO CA C 62.384 0.300 1 992 92 92 PRO CB C 32.201 0.300 1 993 92 92 PRO CD C 49.973 0.300 1 994 92 92 PRO CG C 27.155 0.300 1 995 93 93 SER H H 8.795 0.030 1 996 93 93 SER HA H 4.407 0.030 1 997 93 93 SER HB2 H 4.168 0.030 2 998 93 93 SER HB3 H 3.799 0.030 2 999 93 93 SER C C 173.933 0.300 1 1000 93 93 SER CA C 58.339 0.300 1 1001 93 93 SER CB C 66.767 0.300 1 1002 93 93 SER N N 113.061 0.300 1 1003 94 94 GLU H H 8.740 0.030 1 1004 94 94 GLU HA H 4.198 0.030 1 1005 94 94 GLU HB2 H 2.051 0.030 2 1006 94 94 GLU HB3 H 1.932 0.030 2 1007 94 94 GLU HG2 H 2.470 0.030 2 1008 94 94 GLU HG3 H 2.369 0.030 2 1009 94 94 GLU C C 178.254 0.300 1 1010 94 94 GLU CA C 57.336 0.300 1 1011 94 94 GLU CB C 29.871 0.300 1 1012 94 94 GLU CG C 36.513 0.300 1 1013 94 94 GLU N N 118.754 0.300 1 1014 95 95 VAL H H 8.691 0.030 1 1015 95 95 VAL HA H 4.547 0.030 1 1016 95 95 VAL HB H 1.980 0.030 1 1017 95 95 VAL HG1 H 1.093 0.030 1 1018 95 95 VAL HG2 H 1.007 0.030 1 1019 95 95 VAL C C 176.221 0.300 1 1020 95 95 VAL CA C 62.581 0.300 1 1021 95 95 VAL CB C 32.860 0.300 1 1022 95 95 VAL CG1 C 22.615 0.300 2 1023 95 95 VAL CG2 C 23.312 0.300 2 1024 95 95 VAL N N 127.307 0.300 1 1025 96 96 VAL H H 8.635 0.030 1 1026 96 96 VAL HA H 4.677 0.030 1 1027 96 96 VAL HB H 1.829 0.030 1 1028 96 96 VAL HG1 H 1.050 0.030 1 1029 96 96 VAL HG2 H 0.900 0.030 1 1030 96 96 VAL C C 172.772 0.300 1 1031 96 96 VAL CA C 59.113 0.300 1 1032 96 96 VAL CB C 35.470 0.300 1 1033 96 96 VAL CG1 C 22.056 0.300 2 1034 96 96 VAL CG2 C 20.302 0.300 2 1035 96 96 VAL N N 121.996 0.300 1 1036 97 97 GLU H H 8.021 0.030 1 1037 97 97 GLU HA H 5.398 0.030 1 1038 97 97 GLU HB2 H 1.860 0.030 2 1039 97 97 GLU HB3 H 1.701 0.030 2 1040 97 97 GLU HG2 H 1.952 0.030 1 1041 97 97 GLU HG3 H 1.952 0.030 1 1042 97 97 GLU C C 174.645 0.300 1 1043 97 97 GLU CA C 54.063 0.300 1 1044 97 97 GLU CB C 33.819 0.300 1 1045 97 97 GLU CG C 37.151 0.300 1 1046 97 97 GLU N N 122.245 0.300 1 1047 98 98 PHE H H 9.185 0.030 1 1048 98 98 PHE HA H 5.505 0.030 1 1049 98 98 PHE HB2 H 3.529 0.030 2 1050 98 98 PHE HB3 H 2.813 0.030 2 1051 98 98 PHE HD1 H 7.331 0.030 1 1052 98 98 PHE HD2 H 7.331 0.030 1 1053 98 98 PHE HE1 H 7.099 0.030 1 1054 98 98 PHE HE2 H 7.099 0.030 1 1055 98 98 PHE HZ H 7.372 0.030 1 1056 98 98 PHE C C 173.951 0.300 1 1057 98 98 PHE CA C 55.031 0.300 1 1058 98 98 PHE CB C 44.805 0.300 1 1059 98 98 PHE CD1 C 132.282 0.300 1 1060 98 98 PHE CD2 C 132.282 0.300 1 1061 98 98 PHE CE1 C 130.957 0.300 1 1062 98 98 PHE CE2 C 130.957 0.300 1 1063 98 98 PHE CZ C 130.877 0.300 1 1064 98 98 PHE N N 123.125 0.300 1 1065 99 99 THR H H 8.473 0.030 1 1066 99 99 THR HA H 5.680 0.030 1 1067 99 99 THR HB H 3.835 0.030 1 1068 99 99 THR HG2 H 1.227 0.030 1 1069 99 99 THR C C 174.947 0.300 1 1070 99 99 THR CA C 60.011 0.300 1 1071 99 99 THR CB C 70.983 0.300 1 1072 99 99 THR CG2 C 20.355 0.300 1 1073 99 99 THR N N 115.584 0.300 1 1074 100 100 THR H H 8.720 0.030 1 1075 100 100 THR HA H 4.307 0.030 1 1076 100 100 THR HB H 4.867 0.030 1 1077 100 100 THR HG2 H 1.142 0.030 1 1078 100 100 THR C C 175.848 0.300 1 1079 100 100 THR CA C 61.331 0.300 1 1080 100 100 THR CB C 69.654 0.300 1 1081 100 100 THR CG2 C 24.730 0.300 1 1082 100 100 THR N N 115.417 0.300 1 1083 101 101 CYS H H 7.856 0.030 1 1084 101 101 CYS HA H 4.422 0.030 1 1085 101 101 CYS HB2 H 3.048 0.030 2 1086 101 101 CYS HB3 H 2.228 0.030 2 1087 101 101 CYS C C 172.456 0.300 1 1088 101 101 CYS CA C 58.198 0.300 1 1089 101 101 CYS CB C 27.278 0.300 1 1090 101 101 CYS N N 117.971 0.300 1 1091 102 102 PRO HA H 4.677 0.030 1 1092 102 102 PRO HB2 H 2.186 0.030 2 1093 102 102 PRO HB3 H 2.000 0.030 2 1094 102 102 PRO HD2 H 3.781 0.030 2 1095 102 102 PRO HD3 H 3.633 0.030 2 1096 102 102 PRO HG2 H 1.984 0.030 1 1097 102 102 PRO HG3 H 1.984 0.030 1 1098 102 102 PRO C C 176.190 0.300 1 1099 102 102 PRO CA C 62.493 0.300 1 1100 102 102 PRO CB C 32.254 0.300 1 1101 102 102 PRO CD C 50.015 0.300 1 1102 102 102 PRO CG C 27.245 0.300 1 1103 103 103 ASP H H 8.147 0.030 1 1104 103 103 ASP HA H 4.623 0.030 1 1105 103 103 ASP HB2 H 2.707 0.030 2 1106 103 103 ASP HB3 H 2.653 0.030 2 1107 103 103 ASP C C 176.073 0.300 1 1108 103 103 ASP CA C 54.021 0.300 1 1109 103 103 ASP CB C 41.899 0.300 1 1110 103 103 ASP N N 117.658 0.300 1 stop_ save_