data_11291 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the fibronectin type-III domain of mouse myosin-binding protein C, Fast-type homolog ; _BMRB_accession_number 11291 _BMRB_flat_file_name bmr11291.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" 566 "13C chemical shifts" 424 "15N chemical shifts" 97 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 mouse myosin-binding protein C, Fast-type homolog ; _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 'myosin binding protein C, fast-type' _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 111 _Mol_residue_sequence ; GSSGSSGPTSAPQHLTVEDV TDTTTTLKWRPPDRIGAGGI DGYLVEYCLEGSEEWVPANK EPVERCGFTVKDLPTGARIL FRVVGVNIAGRSEPATLLQP VTIRESGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 THR 10 SER 11 ALA 12 PRO 13 GLN 14 HIS 15 LEU 16 THR 17 VAL 18 GLU 19 ASP 20 VAL 21 THR 22 ASP 23 THR 24 THR 25 THR 26 THR 27 LEU 28 LYS 29 TRP 30 ARG 31 PRO 32 PRO 33 ASP 34 ARG 35 ILE 36 GLY 37 ALA 38 GLY 39 GLY 40 ILE 41 ASP 42 GLY 43 TYR 44 LEU 45 VAL 46 GLU 47 TYR 48 CYS 49 LEU 50 GLU 51 GLY 52 SER 53 GLU 54 GLU 55 TRP 56 VAL 57 PRO 58 ALA 59 ASN 60 LYS 61 GLU 62 PRO 63 VAL 64 GLU 65 ARG 66 CYS 67 GLY 68 PHE 69 THR 70 VAL 71 LYS 72 ASP 73 LEU 74 PRO 75 THR 76 GLY 77 ALA 78 ARG 79 ILE 80 LEU 81 PHE 82 ARG 83 VAL 84 VAL 85 GLY 86 VAL 87 ASN 88 ILE 89 ALA 90 GLY 91 ARG 92 SER 93 GLU 94 PRO 95 ALA 96 THR 97 LEU 98 LEU 99 GLN 100 PRO 101 VAL 102 THR 103 ILE 104 ARG 105 GLU 106 SER 107 GLY 108 PRO 109 SER 110 SER 111 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 1X5Y "Solution Structure Of The Fibronectin Type-Iii Domain Of Mouse Myosin-Binding Protein C, Fast-Type Homolog" 100.00 111 100.00 100.00 1.87e-72 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 'house mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P041012-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.47mM 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 1.47 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 3.5 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 700 _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 HA2 H 4.070 0.030 1 2 7 7 GLY HA3 H 4.070 0.030 1 3 7 7 GLY CA C 44.510 0.300 1 4 8 8 PRO HA H 4.619 0.030 1 5 8 8 PRO HB2 H 1.843 0.030 2 6 8 8 PRO HB3 H 1.775 0.030 2 7 8 8 PRO HD2 H 3.517 0.030 2 8 8 8 PRO HD3 H 3.472 0.030 2 9 8 8 PRO HG2 H 1.857 0.030 2 10 8 8 PRO HG3 H 1.676 0.030 2 11 8 8 PRO CA C 62.683 0.300 1 12 8 8 PRO CB C 32.704 0.300 1 13 8 8 PRO CD C 50.032 0.300 1 14 8 8 PRO CG C 27.287 0.300 1 15 9 9 THR H H 8.898 0.030 1 16 9 9 THR HA H 4.363 0.030 1 17 9 9 THR HB H 4.535 0.030 1 18 9 9 THR HG2 H 1.336 0.030 1 19 9 9 THR CA C 62.693 0.300 1 20 9 9 THR CB C 70.415 0.300 1 21 9 9 THR CG2 C 21.541 0.300 1 22 9 9 THR N N 113.843 0.300 1 23 10 10 SER H H 8.363 0.030 1 24 10 10 SER HA H 4.531 0.030 1 25 10 10 SER HB2 H 3.941 0.030 1 26 10 10 SER HB3 H 3.941 0.030 1 27 10 10 SER CA C 58.815 0.300 1 28 10 10 SER CB C 63.386 0.300 1 29 10 10 SER N N 112.858 0.300 1 30 11 11 ALA H H 8.471 0.030 1 31 11 11 ALA HA H 4.692 0.030 1 32 11 11 ALA HB H 1.147 0.030 1 33 11 11 ALA CA C 51.853 0.300 1 34 11 11 ALA CB C 18.409 0.300 1 35 11 11 ALA N N 120.760 0.300 1 36 12 12 PRO HA H 4.202 0.030 1 37 12 12 PRO HB2 H 2.148 0.030 2 38 12 12 PRO HB3 H 1.262 0.030 2 39 12 12 PRO HD2 H 4.139 0.030 2 40 12 12 PRO HD3 H 3.506 0.030 2 41 12 12 PRO HG2 H 1.617 0.030 1 42 12 12 PRO HG3 H 1.617 0.030 1 43 12 12 PRO CA C 63.129 0.300 1 44 12 12 PRO CB C 31.278 0.300 1 45 12 12 PRO CD C 49.801 0.300 1 46 12 12 PRO CG C 28.717 0.300 1 47 13 13 GLN H H 8.020 0.030 1 48 13 13 GLN HA H 4.562 0.030 1 49 13 13 GLN HB2 H 1.840 0.030 2 50 13 13 GLN HB3 H 1.586 0.030 2 51 13 13 GLN HE21 H 7.568 0.030 2 52 13 13 GLN HE22 H 7.231 0.030 2 53 13 13 GLN HG2 H 2.435 0.030 2 54 13 13 GLN HG3 H 2.016 0.030 2 55 13 13 GLN C C 174.602 0.300 1 56 13 13 GLN CA C 54.483 0.300 1 57 13 13 GLN CB C 34.880 0.300 1 58 13 13 GLN CG C 35.741 0.300 1 59 13 13 GLN N N 115.975 0.300 1 60 13 13 GLN NE2 N 113.357 0.300 1 61 14 14 HIS H H 8.824 0.030 1 62 14 14 HIS HA H 4.115 0.030 1 63 14 14 HIS HB2 H 3.214 0.030 2 64 14 14 HIS HB3 H 2.815 0.030 2 65 14 14 HIS HD2 H 6.871 0.030 1 66 14 14 HIS C C 173.970 0.300 1 67 14 14 HIS CA C 56.496 0.300 1 68 14 14 HIS CB C 28.658 0.300 1 69 14 14 HIS CD2 C 119.361 0.300 1 70 14 14 HIS N N 117.584 0.300 1 71 15 15 LEU H H 8.226 0.030 1 72 15 15 LEU HA H 5.005 0.030 1 73 15 15 LEU HB2 H 1.807 0.030 2 74 15 15 LEU HB3 H 0.963 0.030 2 75 15 15 LEU HD1 H 1.122 0.030 1 76 15 15 LEU HD2 H 0.719 0.030 1 77 15 15 LEU HG H 1.473 0.030 1 78 15 15 LEU C C 176.965 0.300 1 79 15 15 LEU CA C 55.952 0.300 1 80 15 15 LEU CB C 42.351 0.300 1 81 15 15 LEU CD1 C 25.321 0.300 2 82 15 15 LEU CD2 C 27.051 0.300 2 83 15 15 LEU CG C 27.129 0.300 1 84 15 15 LEU N N 121.081 0.300 1 85 16 16 THR H H 9.796 0.030 1 86 16 16 THR HA H 4.646 0.030 1 87 16 16 THR HB H 4.048 0.030 1 88 16 16 THR HG2 H 1.049 0.030 1 89 16 16 THR C C 172.636 0.300 1 90 16 16 THR CA C 60.584 0.300 1 91 16 16 THR CB C 72.429 0.300 1 92 16 16 THR CG2 C 21.680 0.300 1 93 16 16 THR N N 121.234 0.300 1 94 17 17 VAL H H 8.534 0.030 1 95 17 17 VAL HA H 4.166 0.030 1 96 17 17 VAL HB H 2.015 0.030 1 97 17 17 VAL HG1 H 0.827 0.030 1 98 17 17 VAL HG2 H 0.909 0.030 1 99 17 17 VAL C C 175.998 0.300 1 100 17 17 VAL CA C 62.228 0.300 1 101 17 17 VAL CB C 32.228 0.300 1 102 17 17 VAL CG1 C 22.021 0.300 2 103 17 17 VAL CG2 C 22.499 0.300 2 104 17 17 VAL N N 122.121 0.300 1 105 18 18 GLU H H 8.924 0.030 1 106 18 18 GLU HA H 4.333 0.030 1 107 18 18 GLU HB2 H 1.901 0.030 2 108 18 18 GLU HB3 H 1.504 0.030 2 109 18 18 GLU HG2 H 2.064 0.030 2 110 18 18 GLU HG3 H 2.011 0.030 2 111 18 18 GLU C C 175.556 0.300 1 112 18 18 GLU CA C 56.345 0.300 1 113 18 18 GLU CB C 32.107 0.300 1 114 18 18 GLU CG C 36.669 0.300 1 115 18 18 GLU N N 127.745 0.300 1 116 19 19 ASP H H 7.572 0.030 1 117 19 19 ASP HA H 4.760 0.030 1 118 19 19 ASP HB2 H 2.672 0.030 2 119 19 19 ASP HB3 H 2.237 0.030 2 120 19 19 ASP C C 173.278 0.300 1 121 19 19 ASP CA C 54.349 0.300 1 122 19 19 ASP CB C 44.650 0.300 1 123 19 19 ASP N N 115.850 0.300 1 124 20 20 VAL H H 8.036 0.030 1 125 20 20 VAL HA H 4.584 0.030 1 126 20 20 VAL HB H 1.977 0.030 1 127 20 20 VAL HG1 H 1.285 0.030 1 128 20 20 VAL HG2 H 1.024 0.030 1 129 20 20 VAL C C 175.243 0.300 1 130 20 20 VAL CA C 62.355 0.300 1 131 20 20 VAL CB C 35.834 0.300 1 132 20 20 VAL CG1 C 22.132 0.300 2 133 20 20 VAL CG2 C 22.609 0.300 2 134 20 20 VAL N N 123.334 0.300 1 135 21 21 THR H H 8.374 0.030 1 136 21 21 THR HA H 4.611 0.030 1 137 21 21 THR HB H 4.688 0.030 1 138 21 21 THR HG2 H 1.097 0.030 1 139 21 21 THR C C 171.748 0.300 1 140 21 21 THR CA C 59.877 0.300 1 141 21 21 THR CB C 70.659 0.300 1 142 21 21 THR CG2 C 20.871 0.300 1 143 21 21 THR N N 118.109 0.300 1 144 22 22 ASP H H 8.474 0.030 1 145 22 22 ASP HA H 4.541 0.030 1 146 22 22 ASP HB2 H 2.760 0.030 1 147 22 22 ASP HB3 H 2.760 0.030 1 148 22 22 ASP C C 177.311 0.300 1 149 22 22 ASP CA C 56.826 0.300 1 150 22 22 ASP CB C 40.646 0.300 1 151 22 22 ASP N N 113.400 0.300 1 152 23 23 THR H H 7.391 0.030 1 153 23 23 THR HA H 4.805 0.030 1 154 23 23 THR HB H 4.579 0.030 1 155 23 23 THR HG2 H 1.080 0.030 1 156 23 23 THR C C 173.706 0.300 1 157 23 23 THR CA C 61.071 0.300 1 158 23 23 THR CB C 72.059 0.300 1 159 23 23 THR CG2 C 21.635 0.300 1 160 23 23 THR N N 103.697 0.300 1 161 24 24 THR H H 7.011 0.030 1 162 24 24 THR HA H 5.752 0.030 1 163 24 24 THR HB H 3.939 0.030 1 164 24 24 THR HG2 H 1.069 0.030 1 165 24 24 THR C C 174.949 0.300 1 166 24 24 THR CA C 59.423 0.300 1 167 24 24 THR CB C 73.683 0.300 1 168 24 24 THR CG2 C 21.528 0.300 1 169 24 24 THR N N 109.702 0.300 1 170 25 25 THR H H 8.448 0.030 1 171 25 25 THR HA H 4.860 0.030 1 172 25 25 THR HB H 3.404 0.030 1 173 25 25 THR HG2 H 0.747 0.030 1 174 25 25 THR C C 172.331 0.300 1 175 25 25 THR CA C 63.483 0.300 1 176 25 25 THR CB C 73.942 0.300 1 177 25 25 THR CG2 C 22.364 0.300 1 178 25 25 THR N N 115.378 0.300 1 179 26 26 THR H H 9.152 0.030 1 180 26 26 THR HA H 5.035 0.030 1 181 26 26 THR HB H 3.814 0.030 1 182 26 26 THR HG2 H 1.061 0.030 1 183 26 26 THR C C 172.523 0.300 1 184 26 26 THR CA C 62.533 0.300 1 185 26 26 THR CB C 69.924 0.300 1 186 26 26 THR CG2 C 21.696 0.300 1 187 26 26 THR N N 124.811 0.300 1 188 27 27 LEU H H 9.085 0.030 1 189 27 27 LEU HA H 5.407 0.030 1 190 27 27 LEU HB2 H 1.986 0.030 2 191 27 27 LEU HB3 H 1.784 0.030 2 192 27 27 LEU HD1 H 0.718 0.030 1 193 27 27 LEU HD2 H 0.528 0.030 1 194 27 27 LEU HG H 1.443 0.030 1 195 27 27 LEU C C 175.898 0.300 1 196 27 27 LEU CA C 53.069 0.300 1 197 27 27 LEU CB C 46.039 0.300 1 198 27 27 LEU CD1 C 26.577 0.300 2 199 27 27 LEU CD2 C 23.434 0.300 2 200 27 27 LEU CG C 27.323 0.300 1 201 27 27 LEU N N 128.144 0.300 1 202 28 28 LYS H H 9.060 0.030 1 203 28 28 LYS HA H 4.500 0.030 1 204 28 28 LYS HB2 H 1.687 0.030 2 205 28 28 LYS HB3 H 1.554 0.030 2 206 28 28 LYS HD2 H 1.499 0.030 1 207 28 28 LYS HD3 H 1.499 0.030 1 208 28 28 LYS HE2 H 2.803 0.030 1 209 28 28 LYS HE3 H 2.803 0.030 1 210 28 28 LYS HG2 H 1.315 0.030 1 211 28 28 LYS HG3 H 1.315 0.030 1 212 28 28 LYS C C 172.771 0.300 1 213 28 28 LYS CA C 55.524 0.300 1 214 28 28 LYS CB C 37.101 0.300 1 215 28 28 LYS CD C 29.407 0.300 1 216 28 28 LYS CE C 42.003 0.300 1 217 28 28 LYS CG C 24.909 0.300 1 218 28 28 LYS N N 122.426 0.300 1 219 29 29 TRP H H 7.197 0.030 1 220 29 29 TRP HA H 5.107 0.030 1 221 29 29 TRP HB2 H 3.335 0.030 2 222 29 29 TRP HB3 H 3.082 0.030 2 223 29 29 TRP HD1 H 6.589 0.030 1 224 29 29 TRP HE1 H 5.598 0.030 1 225 29 29 TRP HE3 H 6.835 0.030 1 226 29 29 TRP HH2 H 6.577 0.030 1 227 29 29 TRP HZ2 H 7.084 0.030 1 228 29 29 TRP HZ3 H 6.578 0.030 1 229 29 29 TRP C C 172.795 0.300 1 230 29 29 TRP CA C 57.078 0.300 1 231 29 29 TRP CB C 28.951 0.300 1 232 29 29 TRP CD1 C 125.814 0.300 1 233 29 29 TRP CE3 C 119.841 0.300 1 234 29 29 TRP CH2 C 123.111 0.300 1 235 29 29 TRP CZ2 C 115.689 0.300 1 236 29 29 TRP CZ3 C 120.627 0.300 1 237 29 29 TRP N N 117.948 0.300 1 238 29 29 TRP NE1 N 125.045 0.300 1 239 30 30 ARG H H 9.419 0.030 1 240 30 30 ARG HA H 5.000 0.030 1 241 30 30 ARG HB2 H 2.081 0.030 2 242 30 30 ARG HB3 H 1.483 0.030 2 243 30 30 ARG HD2 H 3.220 0.030 2 244 30 30 ARG HD3 H 3.164 0.030 2 245 30 30 ARG HG2 H 1.734 0.030 1 246 30 30 ARG HG3 H 1.734 0.030 1 247 30 30 ARG C C 173.511 0.300 1 248 30 30 ARG CA C 52.841 0.300 1 249 30 30 ARG CB C 31.497 0.300 1 250 30 30 ARG CD C 43.372 0.300 1 251 30 30 ARG CG C 27.325 0.300 1 252 30 30 ARG N N 118.072 0.300 1 253 31 31 PRO HA H 5.147 0.030 1 254 31 31 PRO HB2 H 2.413 0.030 2 255 31 31 PRO HB3 H 1.832 0.030 2 256 31 31 PRO HD2 H 4.023 0.030 2 257 31 31 PRO HD3 H 3.618 0.030 2 258 31 31 PRO HG2 H 2.123 0.030 2 259 31 31 PRO HG3 H 2.057 0.030 2 260 31 31 PRO CA C 61.968 0.300 1 261 31 31 PRO CB C 30.578 0.300 1 262 31 31 PRO CD C 50.956 0.300 1 263 31 31 PRO CG C 27.820 0.300 1 264 32 32 PRO HA H 4.329 0.030 1 265 32 32 PRO HB2 H 2.397 0.030 2 266 32 32 PRO HB3 H 1.496 0.030 2 267 32 32 PRO HD2 H 4.316 0.030 2 268 32 32 PRO HD3 H 3.503 0.030 2 269 32 32 PRO HG2 H 1.983 0.030 2 270 32 32 PRO HG3 H 1.644 0.030 2 271 32 32 PRO C C 175.260 0.300 1 272 32 32 PRO CA C 62.239 0.300 1 273 32 32 PRO CB C 33.784 0.300 1 274 32 32 PRO CD C 51.905 0.300 1 275 32 32 PRO CG C 27.710 0.300 1 276 33 33 ASP H H 8.435 0.030 1 277 33 33 ASP HA H 4.329 0.030 1 278 33 33 ASP HB2 H 2.573 0.030 2 279 33 33 ASP HB3 H 2.481 0.030 2 280 33 33 ASP C C 175.968 0.300 1 281 33 33 ASP CA C 55.892 0.300 1 282 33 33 ASP CB C 41.865 0.300 1 283 33 33 ASP N N 120.002 0.300 1 284 34 34 ARG H H 8.011 0.030 1 285 34 34 ARG HA H 4.496 0.030 1 286 34 34 ARG HB2 H 1.742 0.030 2 287 34 34 ARG HB3 H 1.618 0.030 2 288 34 34 ARG HD2 H 3.197 0.030 1 289 34 34 ARG HD3 H 3.197 0.030 1 290 34 34 ARG HG2 H 1.574 0.030 2 291 34 34 ARG HG3 H 1.385 0.030 2 292 34 34 ARG C C 174.389 0.300 1 293 34 34 ARG CA C 54.951 0.300 1 294 34 34 ARG CB C 31.270 0.300 1 295 34 34 ARG CD C 43.321 0.300 1 296 34 34 ARG CG C 26.836 0.300 1 297 34 34 ARG N N 118.851 0.300 1 298 35 35 ILE H H 8.414 0.030 1 299 35 35 ILE HA H 4.005 0.030 1 300 35 35 ILE HB H 1.790 0.030 1 301 35 35 ILE HD1 H 0.876 0.030 1 302 35 35 ILE HG12 H 1.530 0.030 2 303 35 35 ILE HG13 H 0.887 0.030 2 304 35 35 ILE HG2 H 0.905 0.030 1 305 35 35 ILE C C 176.265 0.300 1 306 35 35 ILE CA C 61.987 0.300 1 307 35 35 ILE CB C 38.865 0.300 1 308 35 35 ILE CD1 C 12.997 0.300 1 309 35 35 ILE CG1 C 27.774 0.300 1 310 35 35 ILE CG2 C 17.225 0.300 1 311 35 35 ILE N N 125.753 0.300 1 312 36 36 GLY H H 8.068 0.030 1 313 36 36 GLY HA2 H 4.055 0.030 2 314 36 36 GLY HA3 H 3.959 0.030 2 315 36 36 GLY C C 175.233 0.300 1 316 36 36 GLY CA C 44.424 0.300 1 317 36 36 GLY N N 108.134 0.300 1 318 37 37 ALA H H 8.571 0.030 1 319 37 37 ALA HA H 4.059 0.030 1 320 37 37 ALA HB H 1.377 0.030 1 321 37 37 ALA C C 179.124 0.300 1 322 37 37 ALA CA C 54.301 0.300 1 323 37 37 ALA CB C 18.741 0.300 1 324 37 37 ALA N N 122.944 0.300 1 325 38 38 GLY H H 9.046 0.030 1 326 38 38 GLY HA2 H 3.941 0.030 2 327 38 38 GLY HA3 H 3.645 0.030 2 328 38 38 GLY C C 174.414 0.300 1 329 38 38 GLY CA C 45.349 0.300 1 330 38 38 GLY N N 106.776 0.300 1 331 39 39 GLY H H 7.575 0.030 1 332 39 39 GLY HA2 H 4.082 0.030 2 333 39 39 GLY HA3 H 3.579 0.030 2 334 39 39 GLY C C 170.725 0.300 1 335 39 39 GLY CA C 44.875 0.300 1 336 39 39 GLY N N 106.701 0.300 1 337 40 40 ILE H H 8.180 0.030 1 338 40 40 ILE HA H 4.446 0.030 1 339 40 40 ILE HB H 1.708 0.030 1 340 40 40 ILE HD1 H 0.760 0.030 1 341 40 40 ILE HG12 H 1.439 0.030 2 342 40 40 ILE HG13 H 0.933 0.030 2 343 40 40 ILE HG2 H 0.934 0.030 1 344 40 40 ILE C C 173.902 0.300 1 345 40 40 ILE CA C 59.636 0.300 1 346 40 40 ILE CB C 41.212 0.300 1 347 40 40 ILE CD1 C 14.083 0.300 1 348 40 40 ILE CG1 C 29.658 0.300 1 349 40 40 ILE CG2 C 15.580 0.300 1 350 40 40 ILE N N 115.411 0.300 1 351 41 41 ASP H H 9.117 0.030 1 352 41 41 ASP HA H 4.666 0.030 1 353 41 41 ASP HB2 H 2.592 0.030 2 354 41 41 ASP HB3 H 2.234 0.030 2 355 41 41 ASP C C 175.655 0.300 1 356 41 41 ASP CA C 55.352 0.300 1 357 41 41 ASP CB C 41.267 0.300 1 358 41 41 ASP N N 127.489 0.300 1 359 42 42 GLY H H 7.077 0.030 1 360 42 42 GLY HA2 H 4.047 0.030 2 361 42 42 GLY HA3 H 3.499 0.030 2 362 42 42 GLY C C 170.730 0.300 1 363 42 42 GLY CA C 44.458 0.300 1 364 42 42 GLY N N 104.139 0.300 1 365 43 43 TYR H H 9.194 0.030 1 366 43 43 TYR HA H 5.631 0.030 1 367 43 43 TYR HB2 H 2.832 0.030 2 368 43 43 TYR HB3 H 2.624 0.030 2 369 43 43 TYR HD1 H 6.608 0.030 3 370 43 43 TYR HD2 H 7.668 0.030 3 371 43 43 TYR HE1 H 6.425 0.030 3 372 43 43 TYR HE2 H 6.908 0.030 3 373 43 43 TYR C C 176.139 0.300 1 374 43 43 TYR CA C 56.655 0.300 1 375 43 43 TYR CB C 42.580 0.300 1 376 43 43 TYR CD1 C 132.429 0.300 3 377 43 43 TYR CD2 C 136.493 0.300 3 378 43 43 TYR CE1 C 117.133 0.300 3 379 43 43 TYR CE2 C 119.438 0.300 3 380 43 43 TYR N N 117.114 0.300 1 381 44 44 LEU H H 8.904 0.030 1 382 44 44 LEU HA H 4.591 0.030 1 383 44 44 LEU HB2 H 1.631 0.030 2 384 44 44 LEU HB3 H 1.419 0.030 2 385 44 44 LEU HD1 H 0.762 0.030 1 386 44 44 LEU HD2 H 0.653 0.030 1 387 44 44 LEU HG H 1.273 0.030 1 388 44 44 LEU C C 174.196 0.300 1 389 44 44 LEU CA C 54.032 0.300 1 390 44 44 LEU CB C 42.775 0.300 1 391 44 44 LEU CD1 C 25.903 0.300 2 392 44 44 LEU CD2 C 22.299 0.300 2 393 44 44 LEU CG C 26.596 0.300 1 394 44 44 LEU N N 122.215 0.300 1 395 45 45 VAL H H 9.298 0.030 1 396 45 45 VAL HA H 4.625 0.030 1 397 45 45 VAL HB H 1.812 0.030 1 398 45 45 VAL HG1 H 1.016 0.030 1 399 45 45 VAL HG2 H 0.649 0.030 1 400 45 45 VAL C C 175.828 0.300 1 401 45 45 VAL CA C 61.043 0.300 1 402 45 45 VAL CB C 32.417 0.300 1 403 45 45 VAL CG1 C 21.765 0.300 2 404 45 45 VAL CG2 C 21.538 0.300 2 405 45 45 VAL N N 123.942 0.300 1 406 46 46 GLU H H 9.326 0.030 1 407 46 46 GLU HA H 5.625 0.030 1 408 46 46 GLU HB2 H 2.014 0.030 1 409 46 46 GLU HB3 H 2.014 0.030 1 410 46 46 GLU HG2 H 1.861 0.030 1 411 46 46 GLU HG3 H 1.861 0.030 1 412 46 46 GLU C C 174.524 0.300 1 413 46 46 GLU CA C 53.873 0.300 1 414 46 46 GLU CB C 35.976 0.300 1 415 46 46 GLU CG C 35.971 0.300 1 416 46 46 GLU N N 127.574 0.300 1 417 47 47 TYR H H 9.155 0.030 1 418 47 47 TYR HA H 5.925 0.030 1 419 47 47 TYR HB2 H 2.664 0.030 2 420 47 47 TYR HB3 H 2.490 0.030 2 421 47 47 TYR HD1 H 6.641 0.030 1 422 47 47 TYR HD2 H 6.641 0.030 1 423 47 47 TYR HE1 H 6.578 0.030 1 424 47 47 TYR HE2 H 6.578 0.030 1 425 47 47 TYR C C 172.654 0.300 1 426 47 47 TYR CA C 55.565 0.300 1 427 47 47 TYR CB C 42.532 0.300 1 428 47 47 TYR CD1 C 132.821 0.300 1 429 47 47 TYR CD2 C 132.821 0.300 1 430 47 47 TYR CE1 C 117.711 0.300 1 431 47 47 TYR CE2 C 117.711 0.300 1 432 47 47 TYR N N 117.604 0.300 1 433 48 48 CYS H H 8.315 0.030 1 434 48 48 CYS HA H 4.367 0.030 1 435 48 48 CYS HB2 H 0.949 0.030 2 436 48 48 CYS HB3 H 0.257 0.030 2 437 48 48 CYS C C 174.110 0.300 1 438 48 48 CYS CA C 56.143 0.300 1 439 48 48 CYS CB C 27.781 0.300 1 440 48 48 CYS N N 119.710 0.300 1 441 49 49 LEU H H 8.709 0.030 1 442 49 49 LEU HA H 4.267 0.030 1 443 49 49 LEU HB2 H 1.641 0.030 2 444 49 49 LEU HB3 H 1.498 0.030 2 445 49 49 LEU HD1 H 0.901 0.030 1 446 49 49 LEU HD2 H 0.973 0.030 1 447 49 49 LEU HG H 1.734 0.030 1 448 49 49 LEU C C 176.994 0.300 1 449 49 49 LEU CA C 55.761 0.300 1 450 49 49 LEU CB C 41.948 0.300 1 451 49 49 LEU CD1 C 24.261 0.300 2 452 49 49 LEU CD2 C 24.822 0.300 2 453 49 49 LEU CG C 28.593 0.300 1 454 49 49 LEU N N 130.259 0.300 1 455 50 50 GLU H H 8.427 0.030 1 456 50 50 GLU HA H 3.903 0.030 1 457 50 50 GLU HB2 H 1.991 0.030 2 458 50 50 GLU HB3 H 1.748 0.030 2 459 50 50 GLU HG2 H 2.141 0.030 1 460 50 50 GLU HG3 H 2.141 0.030 1 461 50 50 GLU C C 177.270 0.300 1 462 50 50 GLU CA C 58.449 0.300 1 463 50 50 GLU CB C 30.009 0.300 1 464 50 50 GLU CG C 36.277 0.300 1 465 50 50 GLU N N 123.275 0.300 1 466 51 51 GLY H H 8.901 0.030 1 467 51 51 GLY HA2 H 4.246 0.030 2 468 51 51 GLY HA3 H 3.635 0.030 2 469 51 51 GLY C C 173.576 0.300 1 470 51 51 GLY CA C 45.162 0.300 1 471 51 51 GLY N N 115.745 0.300 1 472 52 52 SER H H 8.032 0.030 1 473 52 52 SER HA H 4.587 0.030 1 474 52 52 SER HB2 H 3.931 0.030 2 475 52 52 SER HB3 H 3.758 0.030 2 476 52 52 SER C C 173.239 0.300 1 477 52 52 SER CA C 56.349 0.300 1 478 52 52 SER CB C 65.022 0.300 1 479 52 52 SER N N 115.685 0.300 1 480 53 53 GLU H H 8.384 0.030 1 481 53 53 GLU HA H 4.311 0.030 1 482 53 53 GLU HB2 H 2.252 0.030 2 483 53 53 GLU HB3 H 1.787 0.030 2 484 53 53 GLU HG2 H 2.192 0.030 2 485 53 53 GLU HG3 H 2.141 0.030 2 486 53 53 GLU C C 175.372 0.300 1 487 53 53 GLU CA C 55.527 0.300 1 488 53 53 GLU CB C 30.402 0.300 1 489 53 53 GLU CG C 36.360 0.300 1 490 53 53 GLU N N 119.875 0.300 1 491 54 54 GLU H H 7.626 0.030 1 492 54 54 GLU HA H 4.348 0.030 1 493 54 54 GLU HB2 H 1.825 0.030 2 494 54 54 GLU HB3 H 1.732 0.030 2 495 54 54 GLU HG2 H 2.117 0.030 2 496 54 54 GLU HG3 H 2.016 0.030 2 497 54 54 GLU C C 173.826 0.300 1 498 54 54 GLU CA C 55.422 0.300 1 499 54 54 GLU CB C 30.747 0.300 1 500 54 54 GLU CG C 35.940 0.300 1 501 54 54 GLU N N 121.395 0.300 1 502 55 55 TRP H H 8.396 0.030 1 503 55 55 TRP HA H 4.317 0.030 1 504 55 55 TRP HB2 H 2.769 0.030 2 505 55 55 TRP HB3 H 2.604 0.030 2 506 55 55 TRP HD1 H 7.104 0.030 1 507 55 55 TRP HE1 H 9.891 0.030 1 508 55 55 TRP HE3 H 6.893 0.030 1 509 55 55 TRP HH2 H 6.673 0.030 1 510 55 55 TRP HZ2 H 7.353 0.030 1 511 55 55 TRP HZ3 H 6.681 0.030 1 512 55 55 TRP C C 176.316 0.300 1 513 55 55 TRP CA C 56.813 0.300 1 514 55 55 TRP CB C 29.073 0.300 1 515 55 55 TRP CD1 C 127.851 0.300 1 516 55 55 TRP CE3 C 118.861 0.300 1 517 55 55 TRP CH2 C 123.165 0.300 1 518 55 55 TRP CZ2 C 114.787 0.300 1 519 55 55 TRP CZ3 C 121.475 0.300 1 520 55 55 TRP N N 126.652 0.300 1 521 55 55 TRP NE1 N 129.976 0.300 1 522 56 56 VAL H H 9.646 0.030 1 523 56 56 VAL HA H 4.263 0.030 1 524 56 56 VAL HB H 0.903 0.030 1 525 56 56 VAL HG1 H 0.714 0.030 1 526 56 56 VAL HG2 H 0.510 0.030 1 527 56 56 VAL C C 174.312 0.300 1 528 56 56 VAL CA C 59.181 0.300 1 529 56 56 VAL CB C 33.637 0.300 1 530 56 56 VAL CG1 C 20.706 0.300 2 531 56 56 VAL CG2 C 20.165 0.300 2 532 56 56 VAL N N 128.200 0.300 1 533 57 57 PRO HA H 4.661 0.030 1 534 57 57 PRO HB2 H 2.486 0.030 2 535 57 57 PRO HB3 H 1.826 0.030 2 536 57 57 PRO HD2 H 3.899 0.030 2 537 57 57 PRO HD3 H 3.733 0.030 2 538 57 57 PRO HG2 H 2.179 0.030 2 539 57 57 PRO HG3 H 2.056 0.030 2 540 57 57 PRO CA C 62.922 0.300 1 541 57 57 PRO CB C 32.488 0.300 1 542 57 57 PRO CD C 51.206 0.300 1 543 57 57 PRO CG C 27.509 0.300 1 544 58 58 ALA H H 9.108 0.030 1 545 58 58 ALA HA H 4.847 0.030 1 546 58 58 ALA HB H 1.783 0.030 1 547 58 58 ALA CA C 52.424 0.300 1 548 58 58 ALA CB C 20.375 0.300 1 549 58 58 ALA N N 126.420 0.300 1 550 59 59 ASN H H 8.065 0.030 1 551 59 59 ASN HA H 4.904 0.030 1 552 59 59 ASN HB2 H 2.682 0.030 2 553 59 59 ASN HB3 H 2.616 0.030 2 554 59 59 ASN HD21 H 7.661 0.030 2 555 59 59 ASN HD22 H 6.818 0.030 2 556 59 59 ASN CA C 52.324 0.300 1 557 59 59 ASN CB C 38.228 0.300 1 558 59 59 ASN N N 112.333 0.300 1 559 59 59 ASN ND2 N 114.920 0.300 1 560 60 60 LYS HA H 4.240 0.030 1 561 60 60 LYS HB2 H 1.898 0.030 2 562 60 60 LYS HB3 H 1.838 0.030 2 563 60 60 LYS HD2 H 1.722 0.030 1 564 60 60 LYS HD3 H 1.722 0.030 1 565 60 60 LYS HE2 H 3.037 0.030 1 566 60 60 LYS HE3 H 3.037 0.030 1 567 60 60 LYS HG2 H 1.536 0.030 2 568 60 60 LYS HG3 H 1.447 0.030 2 569 60 60 LYS CA C 57.519 0.300 1 570 60 60 LYS CB C 33.147 0.300 1 571 60 60 LYS CD C 28.911 0.300 1 572 60 60 LYS CE C 42.074 0.300 1 573 60 60 LYS CG C 25.194 0.300 1 574 61 61 GLU H H 7.903 0.030 1 575 61 61 GLU HB2 H 2.056 0.030 2 576 61 61 GLU HB3 H 1.932 0.030 2 577 61 61 GLU HG2 H 2.310 0.030 1 578 61 61 GLU HG3 H 2.310 0.030 1 579 61 61 GLU C C 174.336 0.300 1 580 61 61 GLU CA C 53.083 0.300 1 581 61 61 GLU CB C 29.877 0.300 1 582 61 61 GLU CG C 35.907 0.300 1 583 61 61 GLU N N 117.646 0.300 1 584 62 62 PRO HA H 4.120 0.030 1 585 62 62 PRO HB2 H 1.654 0.030 1 586 62 62 PRO HB3 H 1.654 0.030 1 587 62 62 PRO HD2 H 3.904 0.030 2 588 62 62 PRO HD3 H 3.638 0.030 2 589 62 62 PRO HG2 H 1.996 0.030 2 590 62 62 PRO HG3 H 1.658 0.030 2 591 62 62 PRO C C 176.295 0.300 1 592 62 62 PRO CA C 63.198 0.300 1 593 62 62 PRO CB C 31.654 0.300 1 594 62 62 PRO CD C 50.956 0.300 1 595 62 62 PRO CG C 27.708 0.300 1 596 63 63 VAL H H 8.871 0.030 1 597 63 63 VAL HA H 4.805 0.030 1 598 63 63 VAL HB H 2.524 0.030 1 599 63 63 VAL HG1 H 1.482 0.030 1 600 63 63 VAL HG2 H 1.469 0.030 1 601 63 63 VAL C C 176.374 0.300 1 602 63 63 VAL CA C 60.209 0.300 1 603 63 63 VAL CB C 34.070 0.300 1 604 63 63 VAL CG1 C 21.444 0.300 2 605 63 63 VAL CG2 C 20.500 0.300 2 606 63 63 VAL N N 120.177 0.300 1 607 64 64 GLU H H 9.076 0.030 1 608 64 64 GLU HA H 4.479 0.030 1 609 64 64 GLU HB2 H 2.226 0.030 2 610 64 64 GLU HB3 H 2.136 0.030 2 611 64 64 GLU HG2 H 2.417 0.030 2 612 64 64 GLU HG3 H 2.363 0.030 2 613 64 64 GLU C C 177.090 0.300 1 614 64 64 GLU CA C 58.268 0.300 1 615 64 64 GLU CB C 30.822 0.300 1 616 64 64 GLU CG C 36.962 0.300 1 617 64 64 GLU N N 124.574 0.300 1 618 65 65 ARG H H 7.539 0.030 1 619 65 65 ARG HA H 4.525 0.030 1 620 65 65 ARG HB2 H 1.866 0.030 1 621 65 65 ARG HB3 H 1.866 0.030 1 622 65 65 ARG HD2 H 3.193 0.030 1 623 65 65 ARG HD3 H 3.193 0.030 1 624 65 65 ARG HG2 H 1.718 0.030 2 625 65 65 ARG HG3 H 1.664 0.030 2 626 65 65 ARG C C 174.679 0.300 1 627 65 65 ARG CA C 54.901 0.300 1 628 65 65 ARG CB C 31.749 0.300 1 629 65 65 ARG CD C 43.454 0.300 1 630 65 65 ARG CG C 27.126 0.300 1 631 65 65 ARG N N 117.704 0.300 1 632 66 66 CYS H H 7.843 0.030 1 633 66 66 CYS HA H 3.413 0.030 1 634 66 66 CYS HB2 H 2.208 0.030 2 635 66 66 CYS HB3 H 2.180 0.030 2 636 66 66 CYS C C 174.487 0.300 1 637 66 66 CYS CA C 57.650 0.300 1 638 66 66 CYS CB C 25.425 0.300 1 639 66 66 CYS N N 118.117 0.300 1 640 67 67 GLY H H 6.573 0.030 1 641 67 67 GLY HA2 H 3.437 0.030 1 642 67 67 GLY HA3 H 3.437 0.030 1 643 67 67 GLY C C 171.660 0.300 1 644 67 67 GLY CA C 45.936 0.300 1 645 67 67 GLY N N 108.136 0.300 1 646 68 68 PHE H H 8.067 0.030 1 647 68 68 PHE HA H 4.621 0.030 1 648 68 68 PHE HB2 H 3.795 0.030 2 649 68 68 PHE HB3 H 2.683 0.030 2 650 68 68 PHE HD1 H 7.278 0.030 1 651 68 68 PHE HD2 H 7.278 0.030 1 652 68 68 PHE HE1 H 7.486 0.030 1 653 68 68 PHE HE2 H 7.486 0.030 1 654 68 68 PHE HZ H 7.525 0.030 1 655 68 68 PHE C C 173.391 0.300 1 656 68 68 PHE CA C 59.434 0.300 1 657 68 68 PHE CB C 44.670 0.300 1 658 68 68 PHE CD1 C 131.546 0.300 1 659 68 68 PHE CD2 C 131.546 0.300 1 660 68 68 PHE CE1 C 131.665 0.300 1 661 68 68 PHE CE2 C 131.665 0.300 1 662 68 68 PHE CZ C 130.167 0.300 1 663 68 68 PHE N N 117.972 0.300 1 664 69 69 THR H H 7.714 0.030 1 665 69 69 THR HA H 4.915 0.030 1 666 69 69 THR HB H 3.587 0.030 1 667 69 69 THR HG2 H 0.881 0.030 1 668 69 69 THR C C 171.775 0.300 1 669 69 69 THR CA C 62.039 0.300 1 670 69 69 THR CB C 69.843 0.300 1 671 69 69 THR CG2 C 21.089 0.300 1 672 69 69 THR N N 124.437 0.300 1 673 70 70 VAL H H 9.094 0.030 1 674 70 70 VAL HA H 4.085 0.030 1 675 70 70 VAL HB H 2.093 0.030 1 676 70 70 VAL HG1 H 1.172 0.030 1 677 70 70 VAL HG2 H 1.213 0.030 1 678 70 70 VAL C C 174.814 0.300 1 679 70 70 VAL CA C 62.421 0.300 1 680 70 70 VAL CB C 32.167 0.300 1 681 70 70 VAL CG1 C 23.418 0.300 2 682 70 70 VAL CG2 C 22.383 0.300 2 683 70 70 VAL N N 129.067 0.300 1 684 71 71 LYS H H 8.272 0.030 1 685 71 71 LYS HA H 4.828 0.030 1 686 71 71 LYS HB2 H 1.742 0.030 1 687 71 71 LYS HB3 H 1.742 0.030 1 688 71 71 LYS HD2 H 1.648 0.030 2 689 71 71 LYS HD3 H 1.602 0.030 2 690 71 71 LYS HE2 H 2.946 0.030 2 691 71 71 LYS HE3 H 2.879 0.030 2 692 71 71 LYS HG2 H 1.327 0.030 2 693 71 71 LYS HG3 H 1.239 0.030 2 694 71 71 LYS C C 174.482 0.300 1 695 71 71 LYS CA C 54.701 0.300 1 696 71 71 LYS CB C 35.290 0.300 1 697 71 71 LYS CD C 29.384 0.300 1 698 71 71 LYS CE C 41.993 0.300 1 699 71 71 LYS CG C 24.827 0.300 1 700 71 71 LYS N N 125.229 0.300 1 701 72 72 ASP H H 8.618 0.030 1 702 72 72 ASP HA H 4.201 0.030 1 703 72 72 ASP HB2 H 2.911 0.030 2 704 72 72 ASP HB3 H 2.771 0.030 2 705 72 72 ASP C C 175.349 0.300 1 706 72 72 ASP CA C 55.391 0.300 1 707 72 72 ASP CB C 39.196 0.300 1 708 72 72 ASP N N 114.734 0.300 1 709 73 73 LEU H H 8.540 0.030 1 710 73 73 LEU HA H 4.432 0.030 1 711 73 73 LEU HB2 H 1.158 0.030 2 712 73 73 LEU HB3 H 0.884 0.030 2 713 73 73 LEU HD1 H 0.682 0.030 1 714 73 73 LEU HD2 H 0.164 0.030 1 715 73 73 LEU HG H 1.248 0.030 1 716 73 73 LEU C C 175.065 0.300 1 717 73 73 LEU CA C 52.202 0.300 1 718 73 73 LEU CB C 42.771 0.300 1 719 73 73 LEU CD1 C 26.957 0.300 2 720 73 73 LEU CD2 C 21.088 0.300 2 721 73 73 LEU CG C 26.136 0.300 1 722 73 73 LEU N N 119.127 0.300 1 723 74 74 PRO HA H 4.466 0.030 1 724 74 74 PRO HB2 H 2.145 0.030 2 725 74 74 PRO HB3 H 1.934 0.030 2 726 74 74 PRO HD2 H 3.764 0.030 2 727 74 74 PRO HD3 H 3.255 0.030 2 728 74 74 PRO HG2 H 2.131 0.030 2 729 74 74 PRO HG3 H 2.056 0.030 2 730 74 74 PRO C C 176.301 0.300 1 731 74 74 PRO CA C 61.689 0.300 1 732 74 74 PRO CB C 31.052 0.300 1 733 74 74 PRO CD C 49.796 0.300 1 734 74 74 PRO CG C 27.552 0.300 1 735 75 75 THR H H 7.787 0.030 1 736 75 75 THR HA H 4.356 0.030 1 737 75 75 THR HB H 3.804 0.030 1 738 75 75 THR HG2 H 1.372 0.030 1 739 75 75 THR C C 176.996 0.300 1 740 75 75 THR CA C 64.169 0.300 1 741 75 75 THR CB C 69.769 0.300 1 742 75 75 THR CG2 C 22.108 0.300 1 743 75 75 THR N N 121.003 0.300 1 744 76 76 GLY H H 10.087 0.030 1 745 76 76 GLY HA2 H 4.229 0.030 2 746 76 76 GLY HA3 H 3.262 0.030 2 747 76 76 GLY C C 173.204 0.300 1 748 76 76 GLY CA C 44.739 0.300 1 749 76 76 GLY N N 116.419 0.300 1 750 77 77 ALA H H 7.556 0.030 1 751 77 77 ALA HA H 4.283 0.030 1 752 77 77 ALA HB H 1.385 0.030 1 753 77 77 ALA C C 174.955 0.300 1 754 77 77 ALA CA C 51.937 0.300 1 755 77 77 ALA CB C 20.429 0.300 1 756 77 77 ALA N N 122.439 0.300 1 757 78 78 ARG H H 8.210 0.030 1 758 78 78 ARG HA H 5.027 0.030 1 759 78 78 ARG HB2 H 1.697 0.030 2 760 78 78 ARG HB3 H 1.317 0.030 2 761 78 78 ARG HD2 H 3.160 0.030 2 762 78 78 ARG HD3 H 3.119 0.030 2 763 78 78 ARG HG2 H 1.580 0.030 1 764 78 78 ARG HG3 H 1.580 0.030 1 765 78 78 ARG C C 175.707 0.300 1 766 78 78 ARG CA C 55.316 0.300 1 767 78 78 ARG CB C 31.280 0.300 1 768 78 78 ARG CD C 43.434 0.300 1 769 78 78 ARG CG C 27.350 0.300 1 770 78 78 ARG N N 119.235 0.300 1 771 79 79 ILE H H 8.918 0.030 1 772 79 79 ILE HA H 4.471 0.030 1 773 79 79 ILE HB H 1.460 0.030 1 774 79 79 ILE HD1 H 0.605 0.030 1 775 79 79 ILE HG12 H 1.385 0.030 2 776 79 79 ILE HG13 H 0.915 0.030 2 777 79 79 ILE HG2 H 0.067 0.030 1 778 79 79 ILE C C 174.252 0.300 1 779 79 79 ILE CA C 60.344 0.300 1 780 79 79 ILE CB C 41.380 0.300 1 781 79 79 ILE CD1 C 14.200 0.300 1 782 79 79 ILE CG1 C 27.862 0.300 1 783 79 79 ILE CG2 C 19.515 0.300 1 784 79 79 ILE N N 123.711 0.300 1 785 80 80 LEU H H 8.646 0.030 1 786 80 80 LEU HA H 4.760 0.030 1 787 80 80 LEU HB2 H 1.640 0.030 2 788 80 80 LEU HB3 H 1.439 0.030 2 789 80 80 LEU HD1 H 0.844 0.030 1 790 80 80 LEU HD2 H 0.852 0.030 1 791 80 80 LEU HG H 1.549 0.030 1 792 80 80 LEU C C 175.074 0.300 1 793 80 80 LEU CA C 53.611 0.300 1 794 80 80 LEU CB C 45.215 0.300 1 795 80 80 LEU CD1 C 24.719 0.300 2 796 80 80 LEU CD2 C 24.491 0.300 2 797 80 80 LEU CG C 27.795 0.300 1 798 80 80 LEU N N 127.402 0.300 1 799 81 81 PHE H H 6.587 0.030 1 800 81 81 PHE HA H 5.813 0.030 1 801 81 81 PHE HB2 H 3.069 0.030 2 802 81 81 PHE HB3 H 2.727 0.030 2 803 81 81 PHE HD1 H 7.241 0.030 1 804 81 81 PHE HD2 H 7.241 0.030 1 805 81 81 PHE HE1 H 7.038 0.030 1 806 81 81 PHE HE2 H 7.038 0.030 1 807 81 81 PHE C C 174.009 0.300 1 808 81 81 PHE CA C 57.200 0.300 1 809 81 81 PHE CB C 44.630 0.300 1 810 81 81 PHE CD1 C 132.276 0.300 1 811 81 81 PHE CD2 C 132.276 0.300 1 812 81 81 PHE CE1 C 130.635 0.300 1 813 81 81 PHE CE2 C 130.635 0.300 1 814 81 81 PHE N N 114.830 0.300 1 815 82 82 ARG H H 9.499 0.030 1 816 82 82 ARG HA H 5.441 0.030 1 817 82 82 ARG HB2 H 1.644 0.030 2 818 82 82 ARG HB3 H 1.274 0.030 2 819 82 82 ARG HD2 H 1.675 0.030 2 820 82 82 ARG HD3 H 0.450 0.030 2 821 82 82 ARG HE H 5.874 0.030 1 822 82 82 ARG HG2 H 1.282 0.030 2 823 82 82 ARG HG3 H 0.712 0.030 2 824 82 82 ARG C C 172.302 0.300 1 825 82 82 ARG CA C 53.908 0.300 1 826 82 82 ARG CB C 34.571 0.300 1 827 82 82 ARG CD C 42.780 0.300 1 828 82 82 ARG CG C 24.676 0.300 1 829 82 82 ARG N N 117.959 0.300 1 830 82 82 ARG NE N 68.635 0.300 1 831 83 83 VAL H H 8.589 0.030 1 832 83 83 VAL HA H 5.058 0.030 1 833 83 83 VAL HB H 0.997 0.030 1 834 83 83 VAL HG1 H -0.243 0.030 1 835 83 83 VAL HG2 H -0.031 0.030 1 836 83 83 VAL C C 173.846 0.300 1 837 83 83 VAL CA C 59.641 0.300 1 838 83 83 VAL CB C 35.540 0.300 1 839 83 83 VAL CG1 C 20.027 0.300 2 840 83 83 VAL CG2 C 22.066 0.300 2 841 83 83 VAL N N 117.900 0.300 1 842 84 84 VAL H H 8.587 0.030 1 843 84 84 VAL HA H 4.216 0.030 1 844 84 84 VAL HB H 2.012 0.030 1 845 84 84 VAL HG1 H 0.585 0.030 1 846 84 84 VAL HG2 H 0.597 0.030 1 847 84 84 VAL C C 175.971 0.300 1 848 84 84 VAL CA C 59.310 0.300 1 849 84 84 VAL CB C 34.802 0.300 1 850 84 84 VAL CG1 C 21.684 0.300 2 851 84 84 VAL CG2 C 19.917 0.300 2 852 84 84 VAL N N 119.622 0.300 1 853 85 85 GLY H H 9.127 0.030 1 854 85 85 GLY HA2 H 4.603 0.030 2 855 85 85 GLY HA3 H 3.237 0.030 2 856 85 85 GLY C C 172.957 0.300 1 857 85 85 GLY CA C 44.405 0.300 1 858 85 85 GLY N N 110.171 0.300 1 859 86 86 VAL H H 8.584 0.030 1 860 86 86 VAL HA H 4.948 0.030 1 861 86 86 VAL HB H 1.760 0.030 1 862 86 86 VAL HG1 H 0.745 0.030 1 863 86 86 VAL HG2 H 0.676 0.030 1 864 86 86 VAL C C 173.338 0.300 1 865 86 86 VAL CA C 60.016 0.300 1 866 86 86 VAL CB C 35.491 0.300 1 867 86 86 VAL CG1 C 21.784 0.300 2 868 86 86 VAL CG2 C 20.394 0.300 2 869 86 86 VAL N N 120.878 0.300 1 870 87 87 ASN H H 8.300 0.030 1 871 87 87 ASN HA H 4.680 0.030 1 872 87 87 ASN HB2 H 3.212 0.030 2 873 87 87 ASN HB3 H 2.965 0.030 2 874 87 87 ASN HD21 H 7.705 0.030 2 875 87 87 ASN HD22 H 6.940 0.030 2 876 87 87 ASN C C 177.090 0.300 1 877 87 87 ASN CA C 51.525 0.300 1 878 87 87 ASN CB C 40.011 0.300 1 879 87 87 ASN N N 123.613 0.300 1 880 87 87 ASN ND2 N 107.799 0.300 1 881 88 88 ILE H H 8.315 0.030 1 882 88 88 ILE HA H 4.032 0.030 1 883 88 88 ILE HB H 2.007 0.030 1 884 88 88 ILE HD1 H 0.903 0.030 1 885 88 88 ILE HG12 H 1.435 0.030 2 886 88 88 ILE HG13 H 1.247 0.030 2 887 88 88 ILE HG2 H 0.893 0.030 1 888 88 88 ILE C C 175.345 0.300 1 889 88 88 ILE CA C 62.937 0.300 1 890 88 88 ILE CB C 38.341 0.300 1 891 88 88 ILE CD1 C 14.154 0.300 1 892 88 88 ILE CG1 C 28.183 0.300 1 893 88 88 ILE CG2 C 17.001 0.300 1 894 88 88 ILE N N 117.483 0.300 1 895 89 89 ALA H H 7.678 0.030 1 896 89 89 ALA HA H 4.344 0.030 1 897 89 89 ALA HB H 1.247 0.030 1 898 89 89 ALA C C 177.254 0.300 1 899 89 89 ALA CA C 52.061 0.300 1 900 89 89 ALA CB C 18.970 0.300 1 901 89 89 ALA N N 123.161 0.300 1 902 90 90 GLY H H 8.006 0.030 1 903 90 90 GLY HA2 H 4.522 0.030 2 904 90 90 GLY HA3 H 3.760 0.030 2 905 90 90 GLY C C 172.809 0.300 1 906 90 90 GLY CA C 44.401 0.300 1 907 90 90 GLY N N 107.242 0.300 1 908 91 91 ARG H H 8.384 0.030 1 909 91 91 ARG HA H 4.632 0.030 1 910 91 91 ARG HB2 H 1.933 0.030 2 911 91 91 ARG HB3 H 1.556 0.030 2 912 91 91 ARG HD2 H 3.359 0.030 2 913 91 91 ARG HD3 H 2.991 0.030 2 914 91 91 ARG HE H 7.021 0.030 1 915 91 91 ARG HG2 H 1.615 0.030 2 916 91 91 ARG HG3 H 1.380 0.030 2 917 91 91 ARG C C 176.773 0.300 1 918 91 91 ARG CA C 55.424 0.300 1 919 91 91 ARG CB C 33.600 0.300 1 920 91 91 ARG CD C 44.268 0.300 1 921 91 91 ARG CG C 27.170 0.300 1 922 91 91 ARG N N 120.636 0.300 1 923 91 91 ARG NE N 82.016 0.300 1 924 92 92 SER H H 8.792 0.030 1 925 92 92 SER HA H 4.299 0.030 1 926 92 92 SER HB2 H 3.938 0.030 2 927 92 92 SER HB3 H 3.757 0.030 2 928 92 92 SER C C 174.314 0.300 1 929 92 92 SER CA C 57.922 0.300 1 930 92 92 SER CB C 68.671 0.300 1 931 92 92 SER N N 117.807 0.300 1 932 93 93 GLU H H 8.610 0.030 1 933 93 93 GLU HA H 4.440 0.030 1 934 93 93 GLU HB2 H 2.045 0.030 2 935 93 93 GLU HB3 H 1.866 0.030 2 936 93 93 GLU HG2 H 2.390 0.030 1 937 93 93 GLU HG3 H 2.390 0.030 1 938 93 93 GLU C C 176.084 0.300 1 939 93 93 GLU CA C 55.193 0.300 1 940 93 93 GLU CB C 29.646 0.300 1 941 93 93 GLU CG C 36.130 0.300 1 942 93 93 GLU N N 119.571 0.300 1 943 94 94 PRO HA H 4.694 0.030 1 944 94 94 PRO HB2 H 1.374 0.030 1 945 94 94 PRO HB3 H 1.374 0.030 1 946 94 94 PRO HD2 H 3.681 0.030 2 947 94 94 PRO HD3 H 3.571 0.030 2 948 94 94 PRO HG2 H 1.757 0.030 2 949 94 94 PRO HG3 H 1.543 0.030 2 950 94 94 PRO CA C 62.233 0.300 1 951 94 94 PRO CB C 31.582 0.300 1 952 94 94 PRO CD C 50.137 0.300 1 953 94 94 PRO CG C 26.450 0.300 1 954 95 95 ALA H H 8.605 0.030 1 955 95 95 ALA HA H 4.630 0.030 1 956 95 95 ALA HB H 1.249 0.030 1 957 95 95 ALA CA C 51.435 0.300 1 958 95 95 ALA CB C 19.463 0.300 1 959 95 95 ALA N N 124.514 0.300 1 960 96 96 THR H H 8.322 0.030 1 961 96 96 THR HA H 4.714 0.030 1 962 96 96 THR HB H 3.860 0.030 1 963 96 96 THR HG2 H 1.385 0.030 1 964 96 96 THR CA C 61.177 0.300 1 965 96 96 THR CB C 70.326 0.300 1 966 96 96 THR CG2 C 21.561 0.300 1 967 96 96 THR N N 117.234 0.300 1 968 97 97 LEU H H 8.202 0.030 1 969 97 97 LEU HA H 4.479 0.030 1 970 97 97 LEU HB2 H 1.970 0.030 2 971 97 97 LEU HB3 H 1.889 0.030 2 972 97 97 LEU HD1 H 1.235 0.030 1 973 97 97 LEU HD2 H 0.997 0.030 1 974 97 97 LEU HG H 1.973 0.030 1 975 97 97 LEU CA C 55.193 0.300 1 976 97 97 LEU CB C 43.672 0.300 1 977 97 97 LEU CD1 C 28.048 0.300 2 978 97 97 LEU CD2 C 23.660 0.300 2 979 97 97 LEU CG C 27.073 0.300 1 980 97 97 LEU N N 125.496 0.300 1 981 98 98 LEU H H 8.482 0.030 1 982 98 98 LEU HA H 4.251 0.030 1 983 98 98 LEU HB2 H 1.800 0.030 2 984 98 98 LEU HB3 H 1.684 0.030 2 985 98 98 LEU HD1 H 1.025 0.030 1 986 98 98 LEU HD2 H 0.956 0.030 1 987 98 98 LEU HG H 1.797 0.030 1 988 98 98 LEU CA C 56.496 0.300 1 989 98 98 LEU CB C 42.687 0.300 1 990 98 98 LEU CD1 C 24.992 0.300 2 991 98 98 LEU CD2 C 23.297 0.300 2 992 98 98 LEU CG C 27.394 0.300 1 993 98 98 LEU N N 119.902 0.300 1 994 99 99 GLN H H 7.438 0.030 1 995 99 99 GLN HA H 4.897 0.030 1 996 99 99 GLN HB2 H 2.176 0.030 2 997 99 99 GLN HB3 H 1.942 0.030 2 998 99 99 GLN HG2 H 2.387 0.030 1 999 99 99 GLN HG3 H 2.387 0.030 1 1000 99 99 GLN CA C 52.374 0.300 1 1001 99 99 GLN CB C 30.506 0.300 1 1002 99 99 GLN CG C 33.202 0.300 1 1003 99 99 GLN N N 114.961 0.300 1 1004 100 100 PRO HA H 4.435 0.030 1 1005 100 100 PRO HB2 H 1.875 0.030 2 1006 100 100 PRO HB3 H 1.516 0.030 2 1007 100 100 PRO HD2 H 3.837 0.030 2 1008 100 100 PRO HD3 H 3.671 0.030 2 1009 100 100 PRO HG2 H 1.967 0.030 2 1010 100 100 PRO HG3 H 1.882 0.030 2 1011 100 100 PRO C C 175.429 0.300 1 1012 100 100 PRO CA C 62.444 0.300 1 1013 100 100 PRO CB C 32.818 0.300 1 1014 100 100 PRO CD C 50.694 0.300 1 1015 100 100 PRO CG C 26.969 0.300 1 1016 101 101 VAL H H 9.097 0.030 1 1017 101 101 VAL HA H 4.278 0.030 1 1018 101 101 VAL HB H 2.257 0.030 1 1019 101 101 VAL HG1 H 1.084 0.030 1 1020 101 101 VAL HG2 H 1.230 0.030 1 1021 101 101 VAL C C 176.074 0.300 1 1022 101 101 VAL CA C 60.896 0.300 1 1023 101 101 VAL CB C 35.021 0.300 1 1024 101 101 VAL CG1 C 22.157 0.300 2 1025 101 101 VAL CG2 C 22.630 0.300 2 1026 101 101 VAL N N 122.602 0.300 1 1027 102 102 THR H H 8.597 0.030 1 1028 102 102 THR HA H 4.874 0.030 1 1029 102 102 THR HB H 3.978 0.030 1 1030 102 102 THR HG2 H 0.975 0.030 1 1031 102 102 THR C C 174.885 0.300 1 1032 102 102 THR CA C 62.462 0.300 1 1033 102 102 THR CB C 68.550 0.300 1 1034 102 102 THR CG2 C 21.285 0.300 1 1035 102 102 THR N N 123.348 0.300 1 1036 103 103 ILE H H 8.896 0.030 1 1037 103 103 ILE HA H 3.864 0.030 1 1038 103 103 ILE HB H 2.432 0.030 1 1039 103 103 ILE HD1 H 0.582 0.030 1 1040 103 103 ILE HG12 H 1.780 0.030 2 1041 103 103 ILE HG13 H 1.011 0.030 2 1042 103 103 ILE HG2 H 0.619 0.030 1 1043 103 103 ILE C C 173.940 0.300 1 1044 103 103 ILE CA C 58.507 0.300 1 1045 103 103 ILE CB C 32.702 0.300 1 1046 103 103 ILE CD1 C 9.122 0.300 1 1047 103 103 ILE CG1 C 25.801 0.300 1 1048 103 103 ILE CG2 C 17.697 0.300 1 1049 103 103 ILE N N 128.653 0.300 1 1050 104 104 ARG H H 7.402 0.030 1 1051 104 104 ARG HA H 4.667 0.030 1 1052 104 104 ARG HB2 H 1.685 0.030 2 1053 104 104 ARG HB3 H 1.601 0.030 2 1054 104 104 ARG HD2 H 3.155 0.030 1 1055 104 104 ARG HD3 H 3.155 0.030 1 1056 104 104 ARG HG2 H 1.571 0.030 2 1057 104 104 ARG HG3 H 1.504 0.030 2 1058 104 104 ARG C C 174.732 0.300 1 1059 104 104 ARG CA C 55.413 0.300 1 1060 104 104 ARG CB C 33.559 0.300 1 1061 104 104 ARG CD C 43.308 0.300 1 1062 104 104 ARG CG C 27.463 0.300 1 1063 104 104 ARG N N 126.792 0.300 1 1064 105 105 GLU H H 8.686 0.030 1 1065 105 105 GLU HA H 4.151 0.030 1 1066 105 105 GLU HB2 H 2.005 0.030 1 1067 105 105 GLU HB3 H 2.005 0.030 1 1068 105 105 GLU HG2 H 2.339 0.030 2 1069 105 105 GLU HG3 H 2.310 0.030 2 1070 105 105 GLU C C 176.528 0.300 1 1071 105 105 GLU CA C 57.007 0.300 1 1072 105 105 GLU CB C 30.141 0.300 1 1073 105 105 GLU CG C 35.948 0.300 1 1074 105 105 GLU N N 123.493 0.300 1 1075 106 106 SER H H 8.629 0.030 1 1076 106 106 SER HA H 4.470 0.030 1 1077 106 106 SER HB2 H 3.900 0.030 1 1078 106 106 SER HB3 H 3.900 0.030 1 1079 106 106 SER C C 174.628 0.300 1 1080 106 106 SER CA C 58.572 0.300 1 1081 106 106 SER CB C 64.039 0.300 1 1082 106 106 SER N N 119.534 0.300 1 1083 107 107 GLY H H 8.327 0.030 1 1084 107 107 GLY HA2 H 4.223 0.030 2 1085 107 107 GLY HA3 H 4.086 0.030 2 1086 107 107 GLY CA C 44.726 0.300 1 1087 107 107 GLY N N 110.976 0.300 1 stop_ save_