data_11125 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 6th fibronectin type III domain from human fibronectin type III domain containing protein 3 ; _BMRB_accession_number 11125 _BMRB_flat_file_name bmr11125.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 537 "13C chemical shifts" 404 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-01 original author . stop_ _Original_release_date 2011-04-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the 6th fibronectin type III domain from 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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 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 (fn3) 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 (fn3) domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GSSGSSGPDQCKPPQVTCRS ATCAQVNWEVPLSNGTDVTE YRLEWGGVEGSMQICYCGPG LSYEIKGLSPATTYYCRVQA LSVVGAGPFSEVVACVTPPS SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 ASP 10 GLN 11 CYS 12 LYS 13 PRO 14 PRO 15 GLN 16 VAL 17 THR 18 CYS 19 ARG 20 SER 21 ALA 22 THR 23 CYS 24 ALA 25 GLN 26 VAL 27 ASN 28 TRP 29 GLU 30 VAL 31 PRO 32 LEU 33 SER 34 ASN 35 GLY 36 THR 37 ASP 38 VAL 39 THR 40 GLU 41 TYR 42 ARG 43 LEU 44 GLU 45 TRP 46 GLY 47 GLY 48 VAL 49 GLU 50 GLY 51 SER 52 MET 53 GLN 54 ILE 55 CYS 56 TYR 57 CYS 58 GLY 59 PRO 60 GLY 61 LEU 62 SER 63 TYR 64 GLU 65 ILE 66 LYS 67 GLY 68 LEU 69 SER 70 PRO 71 ALA 72 THR 73 THR 74 TYR 75 TYR 76 CYS 77 ARG 78 VAL 79 GLN 80 ALA 81 LEU 82 SER 83 VAL 84 VAL 85 GLY 86 ALA 87 GLY 88 PRO 89 PHE 90 SER 91 GLU 92 VAL 93 VAL 94 ALA 95 CYS 96 VAL 97 THR 98 PRO 99 PRO 100 SER 101 SER 102 GLY 103 PRO 104 SER 105 SER 106 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 1X4X "Solution Structure Of The 6th Fibronectin Type Iii Domain From Human Fibronectin Type Iii Domain Containing Protein 3" 100.00 106 100.00 100.00 5.99e-68 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' . Escherichia coli . P040705-15 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.66mM fn3 domain {U-15N,13C;} 20mM {d-Tris-HCl;} 200mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 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 20030801 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 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task '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' 220 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS 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 (fn3) 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 1 1 GLY HA2 H 3.761 0.030 2 2 1 1 GLY CA C 41.426 0.300 1 3 6 6 SER HA H 4.431 0.030 1 4 6 6 SER HB2 H 3.732 0.030 2 5 6 6 SER CA C 55.769 0.300 1 6 6 6 SER CB C 61.952 0.300 1 7 7 7 GLY H H 7.962 0.030 1 8 7 7 GLY HA2 H 3.578 0.030 2 9 7 7 GLY HA3 H 3.625 0.030 2 10 7 7 GLY CA C 41.822 0.300 1 11 7 7 GLY N N 108.649 0.300 1 12 8 8 PRO HA H 4.307 0.030 1 13 8 8 PRO HB2 H 1.990 0.030 2 14 8 8 PRO HB3 H 1.685 0.030 2 15 8 8 PRO HD2 H 3.130 0.030 2 16 8 8 PRO HD3 H 3.449 0.030 2 17 8 8 PRO HG2 H 1.498 0.030 1 18 8 8 PRO HG3 H 1.498 0.030 1 19 8 8 PRO C C 172.107 0.300 1 20 8 8 PRO CA C 60.346 0.300 1 21 8 8 PRO CB C 30.625 0.300 1 22 8 8 PRO CD C 47.295 0.300 1 23 8 8 PRO CG C 25.688 0.300 1 24 9 9 ASP H H 8.154 0.030 1 25 9 9 ASP HA H 4.468 0.030 1 26 9 9 ASP HB2 H 2.617 0.030 2 27 9 9 ASP HB3 H 2.721 0.030 2 28 9 9 ASP C C 172.971 0.300 1 29 9 9 ASP CA C 50.907 0.300 1 30 9 9 ASP CB C 39.697 0.300 1 31 9 9 ASP N N 118.017 0.300 1 32 10 10 GLN H H 8.444 0.030 1 33 10 10 GLN HA H 3.911 0.030 1 34 10 10 GLN HB2 H 1.960 0.030 2 35 10 10 GLN HB3 H 1.653 0.030 2 36 10 10 GLN HE21 H 7.917 0.030 2 37 10 10 GLN HE22 H 7.116 0.030 2 38 10 10 GLN HG2 H 1.993 0.030 2 39 10 10 GLN HG3 H 2.594 0.030 2 40 10 10 GLN C C 174.197 0.300 1 41 10 10 GLN CA C 54.231 0.300 1 42 10 10 GLN CB C 27.407 0.300 1 43 10 10 GLN CG C 30.513 0.300 1 44 10 10 GLN N N 117.847 0.300 1 45 10 10 GLN NE2 N 112.220 0.300 1 46 11 11 CYS H H 6.886 0.030 1 47 11 11 CYS HA H 4.576 0.030 1 48 11 11 CYS HB2 H 2.981 0.030 2 49 11 11 CYS HB3 H 2.685 0.030 2 50 11 11 CYS C C 172.596 0.300 1 51 11 11 CYS CA C 59.380 0.300 1 52 11 11 CYS CB C 27.495 0.300 1 53 11 11 CYS N N 125.547 0.300 1 54 12 12 LYS H H 8.741 0.030 1 55 12 12 LYS HA H 4.314 0.030 1 56 12 12 LYS HB2 H 1.806 0.030 2 57 12 12 LYS HB3 H 1.680 0.030 2 58 12 12 LYS HD2 H 1.619 0.030 1 59 12 12 LYS HD3 H 1.619 0.030 1 60 12 12 LYS HE2 H 2.936 0.030 1 61 12 12 LYS HE3 H 2.936 0.030 1 62 12 12 LYS HG2 H 1.474 0.030 2 63 12 12 LYS HG3 H 1.588 0.030 2 64 12 12 LYS C C 171.670 0.300 1 65 12 12 LYS CA C 53.331 0.300 1 66 12 12 LYS CB C 28.684 0.300 1 67 12 12 LYS CD C 27.079 0.300 1 68 12 12 LYS CE C 39.810 0.300 1 69 12 12 LYS CG C 23.305 0.300 1 70 12 12 LYS N N 122.192 0.300 1 71 13 13 PRO HA H 4.535 0.030 1 72 13 13 PRO HB2 H 2.164 0.030 2 73 13 13 PRO HB3 H 1.722 0.030 2 74 13 13 PRO HD2 H 3.465 0.030 2 75 13 13 PRO HD3 H 3.927 0.030 2 76 13 13 PRO HG2 H 1.958 0.030 2 77 13 13 PRO HG3 H 2.075 0.030 2 78 13 13 PRO CA C 59.382 0.300 1 79 13 13 PRO CB C 28.565 0.300 1 80 13 13 PRO CD C 47.885 0.300 1 81 13 13 PRO CG C 26.122 0.300 1 82 14 14 PRO HA H 4.687 0.030 1 83 14 14 PRO HB2 H 2.181 0.030 2 84 14 14 PRO HB3 H 1.800 0.030 2 85 14 14 PRO HD2 H 3.642 0.030 2 86 14 14 PRO HD3 H 4.105 0.030 2 87 14 14 PRO HG2 H 1.624 0.030 2 88 14 14 PRO HG3 H 1.830 0.030 2 89 14 14 PRO C C 172.022 0.300 1 90 14 14 PRO CA C 60.193 0.300 1 91 14 14 PRO CB C 31.008 0.300 1 92 14 14 PRO CD C 48.523 0.300 1 93 14 14 PRO CG C 25.248 0.300 1 94 15 15 GLN H H 8.976 0.030 1 95 15 15 GLN HA H 4.513 0.030 1 96 15 15 GLN HB2 H 2.010 0.030 2 97 15 15 GLN HB3 H 1.886 0.030 2 98 15 15 GLN HE21 H 6.740 0.030 2 99 15 15 GLN HE22 H 7.427 0.030 2 100 15 15 GLN HG2 H 2.315 0.030 2 101 15 15 GLN HG3 H 2.213 0.030 2 102 15 15 GLN C C 173.191 0.300 1 103 15 15 GLN CA C 52.535 0.300 1 104 15 15 GLN CB C 28.570 0.300 1 105 15 15 GLN CG C 31.768 0.300 1 106 15 15 GLN N N 118.828 0.300 1 107 15 15 GLN NE2 N 112.022 0.300 1 108 16 16 VAL H H 8.820 0.030 1 109 16 16 VAL HA H 4.939 0.030 1 110 16 16 VAL HB H 1.928 0.030 1 111 16 16 VAL HG1 H 0.914 0.030 1 112 16 16 VAL HG2 H 1.003 0.030 1 113 16 16 VAL C C 173.302 0.300 1 114 16 16 VAL CA C 59.132 0.300 1 115 16 16 VAL CB C 31.677 0.300 1 116 16 16 VAL CG1 C 19.424 0.300 2 117 16 16 VAL CG2 C 20.490 0.300 2 118 16 16 VAL N N 125.461 0.300 1 119 17 17 THR H H 9.155 0.030 1 120 17 17 THR HA H 4.497 0.030 1 121 17 17 THR HB H 3.909 0.030 1 122 17 17 THR HG2 H 1.036 0.030 1 123 17 17 THR C C 171.791 0.300 1 124 17 17 THR CA C 58.639 0.300 1 125 17 17 THR CB C 68.695 0.300 1 126 17 17 THR CG2 C 18.795 0.300 1 127 17 17 THR N N 123.214 0.300 1 128 18 18 CYS HA H 4.759 0.030 1 129 18 18 CYS HB2 H 2.942 0.030 2 130 18 18 CYS HB3 H 2.832 0.030 2 131 18 18 CYS C C 172.429 0.300 1 132 18 18 CYS CA C 57.100 0.300 1 133 18 18 CYS CB C 24.882 0.300 1 134 19 19 ARG H H 8.514 0.030 1 135 19 19 ARG HA H 4.149 0.030 1 136 19 19 ARG HB2 H 1.762 0.030 2 137 19 19 ARG HB3 H 1.507 0.030 2 138 19 19 ARG HD2 H 3.009 0.030 1 139 19 19 ARG HD3 H 3.009 0.030 1 140 19 19 ARG HG2 H 1.433 0.030 2 141 19 19 ARG HG3 H 1.497 0.030 2 142 19 19 ARG C C 173.149 0.300 1 143 19 19 ARG CA C 54.471 0.300 1 144 19 19 ARG CB C 28.582 0.300 1 145 19 19 ARG CD C 40.704 0.300 1 146 19 19 ARG CG C 24.898 0.300 1 147 19 19 ARG N N 125.462 0.300 1 148 20 20 SER H H 8.193 0.030 1 149 20 20 SER HA H 4.481 0.030 1 150 20 20 SER HB2 H 4.063 0.030 2 151 20 20 SER HB3 H 3.836 0.030 2 152 20 20 SER C C 170.125 0.300 1 153 20 20 SER CA C 53.920 0.300 1 154 20 20 SER CB C 62.733 0.300 1 155 20 20 SER N N 112.785 0.300 1 156 21 21 ALA H H 8.262 0.030 1 157 21 21 ALA HA H 4.084 0.030 1 158 21 21 ALA HB H 1.236 0.030 1 159 21 21 ALA C C 172.728 0.300 1 160 21 21 ALA CA C 52.040 0.300 1 161 21 21 ALA CB C 17.923 0.300 1 162 21 21 ALA N N 117.774 0.300 1 163 22 22 THR H H 7.372 0.030 1 164 22 22 THR HA H 4.391 0.030 1 165 22 22 THR HB H 4.448 0.030 1 166 22 22 THR HG2 H 0.979 0.030 1 167 22 22 THR C C 172.689 0.300 1 168 22 22 THR CA C 57.276 0.300 1 169 22 22 THR CB C 68.547 0.300 1 170 22 22 THR CG2 C 18.295 0.300 1 171 22 22 THR N N 95.770 0.300 1 172 23 23 CYS H H 7.104 0.030 1 173 23 23 CYS HA H 5.257 0.030 1 174 23 23 CYS HB2 H 2.624 0.030 2 175 23 23 CYS HB3 H 2.523 0.030 2 176 23 23 CYS C C 169.938 0.300 1 177 23 23 CYS CA C 54.240 0.300 1 178 23 23 CYS CB C 28.061 0.300 1 179 23 23 CYS N N 120.253 0.300 1 180 24 24 ALA H H 8.620 0.030 1 181 24 24 ALA HA H 4.915 0.030 1 182 24 24 ALA HB H 0.988 0.030 1 183 24 24 ALA C C 171.782 0.300 1 184 24 24 ALA CA C 48.223 0.300 1 185 24 24 ALA CB C 20.642 0.300 1 186 24 24 ALA N N 126.669 0.300 1 187 25 25 GLN H H 8.911 0.030 1 188 25 25 GLN HA H 4.515 0.030 1 189 25 25 GLN HB2 H 1.799 0.030 2 190 25 25 GLN HB3 H 1.896 0.030 2 191 25 25 GLN HE21 H 6.582 0.030 2 192 25 25 GLN HE22 H 7.343 0.030 2 193 25 25 GLN HG2 H 2.042 0.030 2 194 25 25 GLN HG3 H 1.947 0.030 2 195 25 25 GLN C C 171.427 0.300 1 196 25 25 GLN CA C 52.299 0.300 1 197 25 25 GLN CB C 28.669 0.300 1 198 25 25 GLN CG C 31.752 0.300 1 199 25 25 GLN N N 120.922 0.300 1 200 25 25 GLN NE2 N 112.132 0.300 1 201 26 26 VAL H H 8.909 0.030 1 202 26 26 VAL HA H 4.909 0.030 1 203 26 26 VAL HB H 2.172 0.030 1 204 26 26 VAL HG1 H 1.277 0.030 1 205 26 26 VAL HG2 H 0.977 0.030 1 206 26 26 VAL C C 172.137 0.300 1 207 26 26 VAL CA C 58.843 0.300 1 208 26 26 VAL CB C 31.734 0.300 1 209 26 26 VAL CG1 C 21.230 0.300 2 210 26 26 VAL CG2 C 19.767 0.300 2 211 26 26 VAL N N 127.706 0.300 1 212 27 27 ASN H H 9.054 0.030 1 213 27 27 ASN HA H 5.107 0.030 1 214 27 27 ASN HB2 H 2.545 0.030 2 215 27 27 ASN HB3 H 2.377 0.030 2 216 27 27 ASN HD21 H 7.517 0.030 2 217 27 27 ASN HD22 H 6.615 0.030 2 218 27 27 ASN C C 171.119 0.300 1 219 27 27 ASN CA C 50.699 0.300 1 220 27 27 ASN CB C 40.636 0.300 1 221 27 27 ASN N N 123.530 0.300 1 222 27 27 ASN ND2 N 113.073 0.300 1 223 28 28 TRP H H 8.042 0.030 1 224 28 28 TRP HA H 5.169 0.030 1 225 28 28 TRP HB2 H 3.484 0.030 2 226 28 28 TRP HB3 H 3.000 0.030 2 227 28 28 TRP HD1 H 6.231 0.030 1 228 28 28 TRP HE1 H 7.325 0.030 1 229 28 28 TRP HE3 H 6.815 0.030 1 230 28 28 TRP HH2 H 6.128 0.030 1 231 28 28 TRP HZ2 H 7.133 0.030 1 232 28 28 TRP HZ3 H 6.433 0.030 1 233 28 28 TRP C C 170.363 0.300 1 234 28 28 TRP CA C 54.420 0.300 1 235 28 28 TRP CB C 27.782 0.300 1 236 28 28 TRP CD1 C 123.937 0.300 1 237 28 28 TRP CE3 C 116.766 0.300 1 238 28 28 TRP CH2 C 120.469 0.300 1 239 28 28 TRP CZ2 C 112.933 0.300 1 240 28 28 TRP CZ3 C 119.283 0.300 1 241 28 28 TRP N N 119.984 0.300 1 242 28 28 TRP NE1 N 129.856 0.300 1 243 29 29 GLU H H 8.178 0.030 1 244 29 29 GLU HA H 4.628 0.030 1 245 29 29 GLU HB2 H 1.972 0.030 2 246 29 29 GLU HB3 H 1.733 0.030 2 247 29 29 GLU HG2 H 2.064 0.030 2 248 29 29 GLU HG3 H 2.099 0.030 2 249 29 29 GLU C C 173.558 0.300 1 250 29 29 GLU CA C 52.004 0.300 1 251 29 29 GLU CB C 31.876 0.300 1 252 29 29 GLU CG C 34.255 0.300 1 253 29 29 GLU N N 115.470 0.300 1 254 30 30 VAL H H 8.202 0.030 1 255 30 30 VAL HA H 4.706 0.030 1 256 30 30 VAL HB H 1.988 0.030 1 257 30 30 VAL HG1 H 1.068 0.030 1 258 30 30 VAL HG2 H 1.146 0.030 1 259 30 30 VAL C C 173.856 0.300 1 260 30 30 VAL CA C 57.470 0.300 1 261 30 30 VAL CB C 30.905 0.300 1 262 30 30 VAL CG1 C 17.815 0.300 2 263 30 30 VAL CG2 C 19.340 0.300 2 264 30 30 VAL N N 123.004 0.300 1 265 31 31 PRO HA H 4.699 0.030 1 266 31 31 PRO HB2 H 2.061 0.030 2 267 31 31 PRO HB3 H 1.852 0.030 2 268 31 31 PRO HD2 H 4.044 0.030 2 269 31 31 PRO HD3 H 4.306 0.030 2 270 31 31 PRO HG2 H 2.045 0.030 2 271 31 31 PRO HG3 H 1.719 0.030 2 272 31 31 PRO C C 173.639 0.300 1 273 31 31 PRO CA C 59.946 0.300 1 274 31 31 PRO CB C 30.274 0.300 1 275 31 31 PRO CD C 48.621 0.300 1 276 31 31 PRO CG C 24.724 0.300 1 277 32 32 LEU H H 8.188 0.030 1 278 32 32 LEU HA H 4.058 0.030 1 279 32 32 LEU HB2 H 1.659 0.030 2 280 32 32 LEU HB3 H 1.479 0.030 2 281 32 32 LEU HD1 H 0.888 0.030 1 282 32 32 LEU HD2 H 0.845 0.030 1 283 32 32 LEU HG H 1.651 0.030 1 284 32 32 LEU C C 175.216 0.300 1 285 32 32 LEU CA C 53.966 0.300 1 286 32 32 LEU CB C 39.208 0.300 1 287 32 32 LEU CD1 C 22.700 0.300 2 288 32 32 LEU CD2 C 21.228 0.300 2 289 32 32 LEU CG C 24.776 0.300 1 290 32 32 LEU N N 119.651 0.300 1 291 33 33 SER H H 8.175 0.030 1 292 33 33 SER HA H 4.292 0.030 1 293 33 33 SER HB2 H 3.873 0.030 2 294 33 33 SER HB3 H 3.707 0.030 2 295 33 33 SER C C 172.594 0.300 1 296 33 33 SER CA C 55.941 0.300 1 297 33 33 SER CB C 61.581 0.300 1 298 33 33 SER N N 115.061 0.300 1 299 34 34 ASN H H 8.526 0.030 1 300 34 34 ASN HA H 4.538 0.030 1 301 34 34 ASN HB2 H 2.749 0.030 1 302 34 34 ASN HB3 H 2.749 0.030 1 303 34 34 ASN HD21 H 7.014 0.030 2 304 34 34 ASN HD22 H 7.551 0.030 2 305 34 34 ASN C C 173.815 0.300 1 306 34 34 ASN CA C 51.438 0.300 1 307 34 34 ASN CB C 35.962 0.300 1 308 34 34 ASN N N 120.739 0.300 1 309 34 34 ASN ND2 N 113.804 0.300 1 310 35 35 GLY H H 8.332 0.030 1 311 35 35 GLY HA2 H 4.147 0.030 2 312 35 35 GLY HA3 H 3.584 0.030 2 313 35 35 GLY C C 171.914 0.300 1 314 35 35 GLY CA C 43.528 0.300 1 315 35 35 GLY N N 107.898 0.300 1 316 36 36 THR H H 7.383 0.030 1 317 36 36 THR HA H 4.336 0.030 1 318 36 36 THR HB H 4.006 0.030 1 319 36 36 THR HG2 H 1.042 0.030 1 320 36 36 THR C C 171.129 0.300 1 321 36 36 THR CA C 59.044 0.300 1 322 36 36 THR CB C 67.449 0.300 1 323 36 36 THR CG2 C 19.103 0.300 1 324 36 36 THR N N 113.983 0.300 1 325 37 37 ASP H H 8.296 0.030 1 326 37 37 ASP HA H 4.501 0.030 1 327 37 37 ASP HB2 H 2.512 0.030 2 328 37 37 ASP HB3 H 2.376 0.030 2 329 37 37 ASP C C 173.526 0.300 1 330 37 37 ASP CA C 52.234 0.300 1 331 37 37 ASP CB C 38.981 0.300 1 332 37 37 ASP N N 123.269 0.300 1 333 38 38 VAL H H 8.338 0.030 1 334 38 38 VAL HA H 3.719 0.030 1 335 38 38 VAL HB H 1.898 0.030 1 336 38 38 VAL HG1 H 0.572 0.030 1 337 38 38 VAL HG2 H 0.797 0.030 1 338 38 38 VAL C C 174.986 0.300 1 339 38 38 VAL CA C 61.549 0.300 1 340 38 38 VAL CB C 29.785 0.300 1 341 38 38 VAL CG1 C 20.076 0.300 2 342 38 38 VAL CG2 C 20.253 0.300 2 343 38 38 VAL N N 122.191 0.300 1 344 39 39 THR H H 8.779 0.030 1 345 39 39 THR HA H 4.288 0.030 1 346 39 39 THR HB H 4.012 0.030 1 347 39 39 THR HG2 H 1.025 0.030 1 348 39 39 THR C C 172.516 0.300 1 349 39 39 THR CA C 59.140 0.300 1 350 39 39 THR CB C 66.796 0.300 1 351 39 39 THR CG2 C 21.019 0.300 1 352 39 39 THR N N 118.136 0.300 1 353 40 40 GLU H H 7.304 0.030 1 354 40 40 GLU HA H 4.147 0.030 1 355 40 40 GLU HB2 H 1.686 0.030 2 356 40 40 GLU HB3 H 1.599 0.030 2 357 40 40 GLU HG2 H 1.796 0.030 1 358 40 40 GLU HG3 H 1.796 0.030 1 359 40 40 GLU C C 168.510 0.300 1 360 40 40 GLU CA C 53.264 0.300 1 361 40 40 GLU CB C 31.949 0.300 1 362 40 40 GLU CG C 35.022 0.300 1 363 40 40 GLU N N 120.560 0.300 1 364 41 41 TYR H H 8.973 0.030 1 365 41 41 TYR HA H 5.229 0.030 1 366 41 41 TYR HB2 H 3.075 0.030 2 367 41 41 TYR HB3 H 2.615 0.030 2 368 41 41 TYR HD1 H 7.563 0.030 1 369 41 41 TYR HD2 H 7.563 0.030 1 370 41 41 TYR HE1 H 6.597 0.030 1 371 41 41 TYR HE2 H 6.597 0.030 1 372 41 41 TYR C C 172.805 0.300 1 373 41 41 TYR CA C 54.445 0.300 1 374 41 41 TYR CB C 39.736 0.300 1 375 41 41 TYR CE1 C 115.600 0.300 1 376 41 41 TYR CE2 C 115.600 0.300 1 377 41 41 TYR N N 119.342 0.300 1 378 42 42 ARG H H 8.468 0.030 1 379 42 42 ARG HA H 5.133 0.030 1 380 42 42 ARG HB2 H 1.675 0.030 2 381 42 42 ARG HB3 H 1.594 0.030 2 382 42 42 ARG HD2 H 3.127 0.030 1 383 42 42 ARG HD3 H 3.127 0.030 1 384 42 42 ARG HE H 7.082 0.030 1 385 42 42 ARG HG2 H 1.416 0.030 2 386 42 42 ARG HG3 H 1.531 0.030 2 387 42 42 ARG C C 171.197 0.300 1 388 42 42 ARG CA C 52.785 0.300 1 389 42 42 ARG CB C 31.009 0.300 1 390 42 42 ARG CD C 41.435 0.300 1 391 42 42 ARG CG C 26.133 0.300 1 392 42 42 ARG N N 116.916 0.300 1 393 42 42 ARG NE N 84.260 0.300 1 394 43 43 LEU H H 8.807 0.030 1 395 43 43 LEU HA H 4.839 0.030 1 396 43 43 LEU HB2 H 1.928 0.030 2 397 43 43 LEU HB3 H 0.617 0.030 2 398 43 43 LEU HD1 H 0.569 0.030 1 399 43 43 LEU HD2 H 0.796 0.030 1 400 43 43 LEU HG H 1.361 0.030 1 401 43 43 LEU C C 172.933 0.300 1 402 43 43 LEU CA C 50.802 0.300 1 403 43 43 LEU CB C 43.822 0.300 1 404 43 43 LEU CD1 C 21.231 0.300 2 405 43 43 LEU CD2 C 24.166 0.300 2 406 43 43 LEU CG C 25.241 0.300 1 407 43 43 LEU N N 125.832 0.300 1 408 44 44 GLU H H 9.059 0.030 1 409 44 44 GLU HA H 5.021 0.030 1 410 44 44 GLU HB2 H 1.464 0.030 2 411 44 44 GLU HB3 H 1.603 0.030 2 412 44 44 GLU HG2 H 1.683 0.030 2 413 44 44 GLU HG3 H 2.084 0.030 2 414 44 44 GLU C C 172.561 0.300 1 415 44 44 GLU CA C 52.497 0.300 1 416 44 44 GLU CB C 31.252 0.300 1 417 44 44 GLU CG C 35.290 0.300 1 418 44 44 GLU N N 126.266 0.300 1 419 45 45 TRP H H 8.800 0.030 1 420 45 45 TRP HA H 5.619 0.030 1 421 45 45 TRP HB2 H 3.200 0.030 2 422 45 45 TRP HB3 H 3.038 0.030 2 423 45 45 TRP HD1 H 6.914 0.030 1 424 45 45 TRP HE1 H 8.090 0.030 1 425 45 45 TRP HE3 H 7.379 0.030 1 426 45 45 TRP HH2 H 6.485 0.030 1 427 45 45 TRP HZ2 H 6.291 0.030 1 428 45 45 TRP HZ3 H 6.734 0.030 1 429 45 45 TRP C C 174.373 0.300 1 430 45 45 TRP CA C 53.992 0.300 1 431 45 45 TRP CB C 32.305 0.300 1 432 45 45 TRP CD1 C 123.830 0.300 1 433 45 45 TRP CE3 C 118.066 0.300 1 434 45 45 TRP CH2 C 120.683 0.300 1 435 45 45 TRP CZ2 C 112.415 0.300 1 436 45 45 TRP CZ3 C 118.353 0.300 1 437 45 45 TRP N N 121.058 0.300 1 438 45 45 TRP NE1 N 126.805 0.300 1 439 46 46 GLY H H 8.391 0.030 1 440 46 46 GLY HA2 H 4.362 0.030 2 441 46 46 GLY HA3 H 4.326 0.030 2 442 46 46 GLY C C 169.145 0.300 1 443 46 46 GLY CA C 43.368 0.300 1 444 46 46 GLY N N 115.761 0.300 1 445 47 47 GLY H H 8.605 0.030 1 446 47 47 GLY HA2 H 4.447 0.030 2 447 47 47 GLY HA3 H 3.777 0.030 2 448 47 47 GLY C C 171.402 0.300 1 449 47 47 GLY CA C 42.388 0.300 1 450 47 47 GLY N N 106.363 0.300 1 451 48 48 VAL H H 7.978 0.030 1 452 48 48 VAL HA H 3.915 0.030 1 453 48 48 VAL HB H 1.908 0.030 1 454 48 48 VAL HG1 H 0.794 0.030 1 455 48 48 VAL HG2 H 0.779 0.030 1 456 48 48 VAL C C 173.752 0.300 1 457 48 48 VAL CA C 59.871 0.300 1 458 48 48 VAL CB C 31.012 0.300 1 459 48 48 VAL CG1 C 18.212 0.300 2 460 48 48 VAL CG2 C 18.924 0.300 2 461 48 48 VAL N N 117.700 0.300 1 462 49 49 GLU H H 8.316 0.030 1 463 49 49 GLU HA H 3.510 0.030 1 464 49 49 GLU HB2 H 1.550 0.030 2 465 49 49 GLU HB3 H 1.271 0.030 2 466 49 49 GLU HG2 H 1.792 0.030 2 467 49 49 GLU HG3 H 1.728 0.030 2 468 49 49 GLU C C 174.784 0.300 1 469 49 49 GLU CA C 55.966 0.300 1 470 49 49 GLU CB C 26.855 0.300 1 471 49 49 GLU CG C 33.817 0.300 1 472 49 49 GLU N N 124.565 0.300 1 473 50 50 GLY H H 7.965 0.030 1 474 50 50 GLY HA2 H 3.765 0.030 1 475 50 50 GLY HA3 H 3.765 0.030 1 476 50 50 GLY C C 171.767 0.300 1 477 50 50 GLY CA C 42.790 0.300 1 478 50 50 GLY N N 106.807 0.300 1 479 51 51 SER H H 7.709 0.030 1 480 51 51 SER HA H 4.532 0.030 1 481 51 51 SER HB2 H 3.753 0.030 2 482 51 51 SER HB3 H 3.559 0.030 2 483 51 51 SER C C 171.892 0.300 1 484 51 51 SER CA C 54.420 0.300 1 485 51 51 SER CB C 61.339 0.300 1 486 51 51 SER N N 115.165 0.300 1 487 52 52 MET H H 8.170 0.030 1 488 52 52 MET HA H 4.225 0.030 1 489 52 52 MET HB2 H 1.773 0.030 2 490 52 52 MET HB3 H 1.568 0.030 2 491 52 52 MET HE H 1.650 0.030 1 492 52 52 MET HG2 H 2.022 0.030 2 493 52 52 MET HG3 H 2.341 0.030 2 494 52 52 MET C C 172.969 0.300 1 495 52 52 MET CA C 53.831 0.300 1 496 52 52 MET CB C 32.194 0.300 1 497 52 52 MET CE C 14.552 0.300 1 498 52 52 MET CG C 29.792 0.300 1 499 52 52 MET N N 121.889 0.300 1 500 53 53 GLN H H 8.080 0.030 1 501 53 53 GLN HA H 4.699 0.030 1 502 53 53 GLN HB2 H 2.096 0.030 2 503 53 53 GLN HB3 H 1.969 0.030 2 504 53 53 GLN HE21 H 7.397 0.030 2 505 53 53 GLN HE22 H 6.790 0.030 2 506 53 53 GLN HG2 H 2.355 0.030 1 507 53 53 GLN HG3 H 2.355 0.030 1 508 53 53 GLN C C 173.613 0.300 1 509 53 53 GLN CA C 51.580 0.300 1 510 53 53 GLN CB C 30.136 0.300 1 511 53 53 GLN CG C 31.497 0.300 1 512 53 53 GLN N N 118.455 0.300 1 513 53 53 GLN NE2 N 112.285 0.300 1 514 54 54 ILE H H 8.849 0.030 1 515 54 54 ILE HA H 4.396 0.030 1 516 54 54 ILE HB H 1.777 0.030 1 517 54 54 ILE HD1 H 0.853 0.030 1 518 54 54 ILE HG12 H 1.061 0.030 2 519 54 54 ILE HG13 H 1.696 0.030 2 520 54 54 ILE HG2 H 0.756 0.030 1 521 54 54 ILE C C 174.399 0.300 1 522 54 54 ILE CA C 59.377 0.300 1 523 54 54 ILE CB C 35.400 0.300 1 524 54 54 ILE CD1 C 10.966 0.300 1 525 54 54 ILE CG1 C 26.138 0.300 1 526 54 54 ILE CG2 C 15.357 0.300 1 527 54 54 ILE N N 123.520 0.300 1 528 55 55 CYS H H 9.112 0.030 1 529 55 55 CYS HA H 4.909 0.030 1 530 55 55 CYS HB2 H 3.021 0.030 2 531 55 55 CYS HB3 H 2.801 0.030 2 532 55 55 CYS C C 170.147 0.300 1 533 55 55 CYS CA C 54.609 0.300 1 534 55 55 CYS CB C 27.755 0.300 1 535 55 55 CYS N N 124.129 0.300 1 536 56 56 TYR H H 7.197 0.030 1 537 56 56 TYR HA H 4.216 0.030 1 538 56 56 TYR HB2 H 2.014 0.030 2 539 56 56 TYR HB3 H 1.826 0.030 2 540 56 56 TYR HD1 H 6.689 0.030 1 541 56 56 TYR HD2 H 6.689 0.030 1 542 56 56 TYR HE1 H 6.917 0.030 1 543 56 56 TYR HE2 H 6.917 0.030 1 544 56 56 TYR C C 170.218 0.300 1 545 56 56 TYR CA C 56.207 0.300 1 546 56 56 TYR CB C 38.611 0.300 1 547 56 56 TYR CD1 C 130.723 0.300 1 548 56 56 TYR CD2 C 130.723 0.300 1 549 56 56 TYR CE1 C 115.603 0.300 1 550 56 56 TYR CE2 C 115.603 0.300 1 551 56 56 TYR N N 120.989 0.300 1 552 57 57 CYS H H 7.493 0.030 1 553 57 57 CYS HA H 5.275 0.030 1 554 57 57 CYS HB2 H 2.570 0.030 2 555 57 57 CYS HB3 H 2.386 0.030 2 556 57 57 CYS C C 171.038 0.300 1 557 57 57 CYS CA C 53.749 0.300 1 558 57 57 CYS CB C 25.886 0.300 1 559 57 57 CYS N N 126.802 0.300 1 560 58 58 GLY H H 8.497 0.030 1 561 58 58 GLY HA2 H 4.200 0.030 1 562 58 58 GLY HA3 H 4.200 0.030 1 563 58 58 GLY C C 169.290 0.300 1 564 58 58 GLY CA C 43.730 0.300 1 565 58 58 GLY N N 114.873 0.300 1 566 59 59 PRO HA H 4.843 0.030 1 567 59 59 PRO HB2 H 2.298 0.030 2 568 59 59 PRO HB3 H 2.193 0.030 2 569 59 59 PRO HD2 H 3.668 0.030 2 570 59 59 PRO HD3 H 3.730 0.030 2 571 59 59 PRO HG2 H 1.996 0.030 2 572 59 59 PRO HG3 H 2.136 0.030 2 573 59 59 PRO C C 174.342 0.300 1 574 59 59 PRO CA C 61.750 0.300 1 575 59 59 PRO CB C 30.506 0.300 1 576 59 59 PRO CD C 46.661 0.300 1 577 59 59 PRO CG C 23.919 0.300 1 578 60 60 GLY H H 8.571 0.030 1 579 60 60 GLY HA2 H 4.003 0.030 2 580 60 60 GLY HA3 H 3.779 0.030 2 581 60 60 GLY C C 167.218 0.300 1 582 60 60 GLY CA C 42.263 0.300 1 583 60 60 GLY N N 109.935 0.300 1 584 61 61 LEU H H 6.969 0.030 1 585 61 61 LEU HA H 2.929 0.030 1 586 61 61 LEU HB2 H 1.323 0.030 2 587 61 61 LEU HB3 H 0.754 0.030 2 588 61 61 LEU HD1 H 0.675 0.030 1 589 61 61 LEU HD2 H 0.297 0.030 1 590 61 61 LEU HG H 1.153 0.030 1 591 61 61 LEU C C 172.810 0.300 1 592 61 61 LEU CA C 50.342 0.300 1 593 61 61 LEU CB C 39.819 0.300 1 594 61 61 LEU CD1 C 23.431 0.300 2 595 61 61 LEU CD2 C 20.998 0.300 2 596 61 61 LEU CG C 24.727 0.300 1 597 61 61 LEU N N 111.592 0.300 1 598 62 62 SER H H 6.382 0.030 1 599 62 62 SER HA H 4.390 0.030 1 600 62 62 SER HB2 H 3.288 0.030 2 601 62 62 SER HB3 H 3.214 0.030 2 602 62 62 SER C C 170.236 0.300 1 603 62 62 SER CA C 53.526 0.300 1 604 62 62 SER CB C 63.872 0.300 1 605 62 62 SER N N 109.883 0.300 1 606 63 63 TYR H H 8.646 0.030 1 607 63 63 TYR HA H 4.215 0.030 1 608 63 63 TYR HB2 H 2.683 0.030 2 609 63 63 TYR HB3 H 2.095 0.030 2 610 63 63 TYR HD1 H 6.597 0.030 1 611 63 63 TYR HD2 H 6.597 0.030 1 612 63 63 TYR HE1 H 6.664 0.030 1 613 63 63 TYR HE2 H 6.664 0.030 1 614 63 63 TYR C C 169.758 0.300 1 615 63 63 TYR CA C 56.337 0.300 1 616 63 63 TYR CB C 39.901 0.300 1 617 63 63 TYR CD1 C 130.328 0.300 1 618 63 63 TYR CD2 C 130.328 0.300 1 619 63 63 TYR CE1 C 116.369 0.300 1 620 63 63 TYR CE2 C 116.369 0.300 1 621 63 63 TYR N N 120.396 0.300 1 622 64 64 GLU H H 6.757 0.030 1 623 64 64 GLU HA H 4.653 0.030 1 624 64 64 GLU HB2 H 1.477 0.030 1 625 64 64 GLU HB3 H 1.477 0.030 1 626 64 64 GLU HG2 H 1.712 0.030 2 627 64 64 GLU HG3 H 1.474 0.030 2 628 64 64 GLU C C 170.637 0.300 1 629 64 64 GLU CA C 52.216 0.300 1 630 64 64 GLU CB C 29.304 0.300 1 631 64 64 GLU CG C 34.980 0.300 1 632 64 64 GLU N N 126.843 0.300 1 633 65 65 ILE H H 8.602 0.030 1 634 65 65 ILE HA H 3.742 0.030 1 635 65 65 ILE HB H 0.817 0.030 1 636 65 65 ILE HD1 H -0.295 0.030 1 637 65 65 ILE HG12 H 0.304 0.030 2 638 65 65 ILE HG13 H 0.704 0.030 2 639 65 65 ILE HG2 H -0.067 0.030 1 640 65 65 ILE C C 171.565 0.300 1 641 65 65 ILE CA C 57.906 0.300 1 642 65 65 ILE CB C 37.118 0.300 1 643 65 65 ILE CD1 C 10.966 0.300 1 644 65 65 ILE CG1 C 25.877 0.300 1 645 65 65 ILE CG2 C 14.872 0.300 1 646 65 65 ILE N N 126.507 0.300 1 647 66 66 LYS H H 7.868 0.030 1 648 66 66 LYS HA H 4.852 0.030 1 649 66 66 LYS HB2 H 1.765 0.030 2 650 66 66 LYS HB3 H 1.497 0.030 2 651 66 66 LYS HD2 H 1.454 0.030 1 652 66 66 LYS HD3 H 1.454 0.030 1 653 66 66 LYS HE2 H 2.731 0.030 1 654 66 66 LYS HE3 H 2.731 0.030 1 655 66 66 LYS HG2 H 1.222 0.030 2 656 66 66 LYS HG3 H 1.109 0.030 2 657 66 66 LYS C C 174.005 0.300 1 658 66 66 LYS CA C 52.048 0.300 1 659 66 66 LYS CB C 32.466 0.300 1 660 66 66 LYS CD C 26.971 0.300 1 661 66 66 LYS CE C 39.660 0.300 1 662 66 66 LYS CG C 23.126 0.300 1 663 66 66 LYS N N 124.514 0.300 1 664 67 67 GLY H H 8.289 0.030 1 665 67 67 GLY HA2 H 3.866 0.030 2 666 67 67 GLY HA3 H 3.721 0.030 2 667 67 67 GLY C C 173.427 0.300 1 668 67 67 GLY CA C 43.797 0.300 1 669 67 67 GLY N N 106.815 0.300 1 670 68 68 LEU H H 8.355 0.030 1 671 68 68 LEU HA H 4.199 0.030 1 672 68 68 LEU HB2 H 1.479 0.030 2 673 68 68 LEU HB3 H 1.236 0.030 2 674 68 68 LEU HD1 H 0.323 0.030 1 675 68 68 LEU HD2 H 0.131 0.030 1 676 68 68 LEU HG H 1.034 0.030 1 677 68 68 LEU C C 173.289 0.300 1 678 68 68 LEU CA C 51.324 0.300 1 679 68 68 LEU CB C 38.602 0.300 1 680 68 68 LEU CD1 C 24.152 0.300 2 681 68 68 LEU CD2 C 18.539 0.300 2 682 68 68 LEU CG C 24.273 0.300 1 683 68 68 LEU N N 118.744 0.300 1 684 69 69 SER H H 8.465 0.030 1 685 69 69 SER HA H 4.937 0.030 1 686 69 69 SER HB2 H 3.741 0.030 2 687 69 69 SER HB3 H 3.799 0.030 2 688 69 69 SER C C 169.290 0.300 1 689 69 69 SER CA C 53.755 0.300 1 690 69 69 SER CB C 61.829 0.300 1 691 69 69 SER N N 115.758 0.300 1 692 70 70 PRO HA H 4.699 0.030 1 693 70 70 PRO HB2 H 2.420 0.030 2 694 70 70 PRO HB3 H 1.803 0.030 2 695 70 70 PRO HD2 H 3.563 0.030 2 696 70 70 PRO HD3 H 3.785 0.030 2 697 70 70 PRO HG2 H 1.956 0.030 2 698 70 70 PRO HG3 H 1.720 0.030 2 699 70 70 PRO C C 174.705 0.300 1 700 70 70 PRO CA C 60.299 0.300 1 701 70 70 PRO CB C 30.875 0.300 1 702 70 70 PRO CD C 48.865 0.300 1 703 70 70 PRO CG C 24.913 0.300 1 704 71 71 ALA H H 7.606 0.030 1 705 71 71 ALA HA H 4.082 0.030 1 706 71 71 ALA HB H 1.122 0.030 1 707 71 71 ALA C C 173.950 0.300 1 708 71 71 ALA CA C 49.774 0.300 1 709 71 71 ALA CB C 15.190 0.300 1 710 71 71 ALA N N 129.649 0.300 1 711 72 72 THR H H 8.328 0.030 1 712 72 72 THR HA H 4.268 0.030 1 713 72 72 THR HB H 3.782 0.030 1 714 72 72 THR HG2 H 0.633 0.030 1 715 72 72 THR C C 168.788 0.300 1 716 72 72 THR CA C 60.613 0.300 1 717 72 72 THR CB C 69.054 0.300 1 718 72 72 THR CG2 C 17.727 0.300 1 719 72 72 THR N N 115.403 0.300 1 720 73 73 THR H H 7.794 0.030 1 721 73 73 THR HA H 4.746 0.030 1 722 73 73 THR HB H 3.583 0.030 1 723 73 73 THR HG2 H 0.599 0.030 1 724 73 73 THR C C 169.709 0.300 1 725 73 73 THR CA C 60.228 0.300 1 726 73 73 THR CB C 66.961 0.300 1 727 73 73 THR CG2 C 18.312 0.300 1 728 73 73 THR N N 121.574 0.300 1 729 74 74 TYR H H 8.580 0.030 1 730 74 74 TYR HA H 4.352 0.030 1 731 74 74 TYR HB2 H 1.787 0.030 2 732 74 74 TYR HB3 H 1.517 0.030 2 733 74 74 TYR HD1 H 6.691 0.030 1 734 74 74 TYR HD2 H 6.691 0.030 1 735 74 74 TYR HE1 H 6.836 0.030 1 736 74 74 TYR HE2 H 6.836 0.030 1 737 74 74 TYR C C 170.207 0.300 1 738 74 74 TYR CA C 53.993 0.300 1 739 74 74 TYR CB C 41.509 0.300 1 740 74 74 TYR CE1 C 116.026 0.300 1 741 74 74 TYR CE2 C 116.026 0.300 1 742 74 74 TYR N N 123.215 0.300 1 743 75 75 TYR H H 8.164 0.030 1 744 75 75 TYR HA H 5.109 0.030 1 745 75 75 TYR HB2 H 2.572 0.030 2 746 75 75 TYR HB3 H 2.101 0.030 2 747 75 75 TYR HD1 H 6.525 0.030 1 748 75 75 TYR HD2 H 6.525 0.030 1 749 75 75 TYR HE1 H 6.431 0.030 1 750 75 75 TYR HE2 H 6.431 0.030 1 751 75 75 TYR C C 172.223 0.300 1 752 75 75 TYR CA C 53.514 0.300 1 753 75 75 TYR CB C 39.991 0.300 1 754 75 75 TYR CD1 C 130.458 0.300 1 755 75 75 TYR CD2 C 130.458 0.300 1 756 75 75 TYR CE1 C 115.389 0.300 1 757 75 75 TYR CE2 C 115.389 0.300 1 758 75 75 TYR N N 115.922 0.300 1 759 76 76 CYS H H 8.600 0.030 1 760 76 76 CYS HA H 5.491 0.030 1 761 76 76 CYS HB2 H 3.127 0.030 2 762 76 76 CYS HB3 H 3.065 0.030 2 763 76 76 CYS C C 170.004 0.300 1 764 76 76 CYS CA C 54.164 0.300 1 765 76 76 CYS CB C 30.276 0.300 1 766 76 76 CYS N N 114.130 0.300 1 767 77 77 ARG H H 8.229 0.030 1 768 77 77 ARG HA H 4.358 0.030 1 769 77 77 ARG HB2 H 1.810 0.030 1 770 77 77 ARG HB3 H 1.810 0.030 1 771 77 77 ARG HD2 H 2.491 0.030 1 772 77 77 ARG HD3 H 2.491 0.030 1 773 77 77 ARG HE H 6.405 0.030 1 774 77 77 ARG HG2 H 1.330 0.030 2 775 77 77 ARG HG3 H 0.977 0.030 2 776 77 77 ARG C C 170.168 0.300 1 777 77 77 ARG CA C 53.528 0.300 1 778 77 77 ARG CB C 30.545 0.300 1 779 77 77 ARG CD C 41.279 0.300 1 780 77 77 ARG CG C 22.136 0.300 1 781 77 77 ARG N N 114.133 0.300 1 782 77 77 ARG NE N 83.229 0.300 1 783 78 78 VAL H H 8.639 0.030 1 784 78 78 VAL HA H 5.585 0.030 1 785 78 78 VAL HB H 1.191 0.030 1 786 78 78 VAL HG1 H 0.615 0.030 1 787 78 78 VAL HG2 H -0.164 0.030 1 788 78 78 VAL C C 169.785 0.300 1 789 78 78 VAL CA C 56.915 0.300 1 790 78 78 VAL CB C 35.397 0.300 1 791 78 78 VAL CG1 C 16.090 0.300 2 792 78 78 VAL CG2 C 17.575 0.300 2 793 78 78 VAL N N 119.649 0.300 1 794 79 79 GLN H H 8.433 0.030 1 795 79 79 GLN HA H 4.678 0.030 1 796 79 79 GLN HB2 H 0.880 0.030 2 797 79 79 GLN HB3 H 0.666 0.030 2 798 79 79 GLN HE21 H 6.347 0.030 2 799 79 79 GLN HE22 H 6.877 0.030 2 800 79 79 GLN HG2 H 1.544 0.030 1 801 79 79 GLN HG3 H 1.544 0.030 1 802 79 79 GLN C C 169.673 0.300 1 803 79 79 GLN CA C 51.156 0.300 1 804 79 79 GLN CB C 29.396 0.300 1 805 79 79 GLN CG C 31.251 0.300 1 806 79 79 GLN N N 125.155 0.300 1 807 79 79 GLN NE2 N 109.790 0.300 1 808 80 80 ALA H H 8.378 0.030 1 809 80 80 ALA HA H 4.699 0.030 1 810 80 80 ALA HB H 1.164 0.030 1 811 80 80 ALA C C 172.734 0.300 1 812 80 80 ALA CA C 47.795 0.300 1 813 80 80 ALA CB C 20.977 0.300 1 814 80 80 ALA N N 124.571 0.300 1 815 81 81 LEU H H 8.809 0.030 1 816 81 81 LEU HA H 4.664 0.030 1 817 81 81 LEU HB2 H 1.453 0.030 2 818 81 81 LEU HB3 H 1.249 0.030 2 819 81 81 LEU HD1 H 0.498 0.030 1 820 81 81 LEU HD2 H 0.535 0.030 1 821 81 81 LEU HG H 1.283 0.030 1 822 81 81 LEU C C 172.286 0.300 1 823 81 81 LEU CA C 52.730 0.300 1 824 81 81 LEU CB C 42.002 0.300 1 825 81 81 LEU CD1 C 22.456 0.300 2 826 81 81 LEU CD2 C 23.426 0.300 2 827 81 81 LEU CG C 26.625 0.300 1 828 81 81 LEU N N 119.442 0.300 1 829 82 82 SER H H 8.079 0.030 1 830 82 82 SER HA H 5.023 0.030 1 831 82 82 SER HB2 H 4.148 0.030 2 832 82 82 SER HB3 H 3.415 0.030 2 833 82 82 SER C C 173.166 0.300 1 834 82 82 SER CA C 53.736 0.300 1 835 82 82 SER CB C 66.229 0.300 1 836 82 82 SER N N 114.565 0.300 1 837 83 83 VAL H H 8.797 0.030 1 838 83 83 VAL HA H 3.897 0.030 1 839 83 83 VAL HB H 2.098 0.030 1 840 83 83 VAL HG1 H 0.914 0.030 1 841 83 83 VAL HG2 H 0.899 0.030 1 842 83 83 VAL C C 174.819 0.300 1 843 83 83 VAL CA C 62.335 0.300 1 844 83 83 VAL CB C 29.214 0.300 1 845 83 83 VAL CG1 C 18.303 0.300 2 846 83 83 VAL CG2 C 18.687 0.300 2 847 83 83 VAL N N 116.362 0.300 1 848 84 84 VAL H H 7.412 0.030 1 849 84 84 VAL HA H 4.024 0.030 1 850 84 84 VAL HB H 1.897 0.030 1 851 84 84 VAL HG1 H 0.692 0.030 1 852 84 84 VAL HG2 H 0.728 0.030 1 853 84 84 VAL C C 173.520 0.300 1 854 84 84 VAL CA C 60.246 0.300 1 855 84 84 VAL CB C 29.860 0.300 1 856 84 84 VAL CG1 C 18.298 0.300 2 857 84 84 VAL CG2 C 19.168 0.300 2 858 84 84 VAL N N 113.977 0.300 1 859 85 85 GLY H H 7.054 0.030 1 860 85 85 GLY HA2 H 4.205 0.030 2 861 85 85 GLY HA3 H 3.744 0.030 2 862 85 85 GLY C C 169.036 0.300 1 863 85 85 GLY CA C 42.499 0.300 1 864 85 85 GLY N N 107.253 0.300 1 865 86 86 ALA H H 8.273 0.030 1 866 86 86 ALA HA H 4.550 0.030 1 867 86 86 ALA HB H 1.133 0.030 1 868 86 86 ALA C C 176.120 0.300 1 869 86 86 ALA CA C 49.067 0.300 1 870 86 86 ALA CB C 18.057 0.300 1 871 86 86 ALA N N 121.495 0.300 1 872 87 87 GLY H H 8.869 0.030 1 873 87 87 GLY HA2 H 4.357 0.030 2 874 87 87 GLY HA3 H 3.514 0.030 2 875 87 87 GLY C C 168.585 0.300 1 876 87 87 GLY CA C 42.088 0.300 1 877 87 87 GLY N N 111.142 0.300 1 878 88 88 PRO HA H 4.431 0.030 1 879 88 88 PRO HB2 H 2.359 0.030 2 880 88 88 PRO HB3 H 1.559 0.030 2 881 88 88 PRO HD2 H 3.143 0.030 2 882 88 88 PRO HD3 H 3.748 0.030 2 883 88 88 PRO HG2 H 1.972 0.030 2 884 88 88 PRO HG3 H 1.869 0.030 2 885 88 88 PRO C C 176.675 0.300 1 886 88 88 PRO CA C 59.865 0.300 1 887 88 88 PRO CB C 29.787 0.300 1 888 88 88 PRO CD C 47.390 0.300 1 889 88 88 PRO CG C 25.352 0.300 1 890 89 89 PHE H H 8.779 0.030 1 891 89 89 PHE HA H 4.245 0.030 1 892 89 89 PHE HB2 H 3.182 0.030 2 893 89 89 PHE HB3 H 2.700 0.030 2 894 89 89 PHE HD1 H 6.890 0.030 1 895 89 89 PHE HD2 H 6.890 0.030 1 896 89 89 PHE HE1 H 6.997 0.030 1 897 89 89 PHE HE2 H 6.997 0.030 1 898 89 89 PHE HZ H 6.790 0.030 1 899 89 89 PHE C C 176.060 0.300 1 900 89 89 PHE CA C 58.212 0.300 1 901 89 89 PHE CB C 39.160 0.300 1 902 89 89 PHE CD1 C 129.053 0.300 1 903 89 89 PHE CD2 C 129.053 0.300 1 904 89 89 PHE CE1 C 129.287 0.300 1 905 89 89 PHE CE2 C 129.287 0.300 1 906 89 89 PHE CZ C 127.864 0.300 1 907 89 89 PHE N N 120.987 0.300 1 908 90 90 SER H H 9.264 0.030 1 909 90 90 SER HA H 4.439 0.030 1 910 90 90 SER HB2 H 3.968 0.030 2 911 90 90 SER HB3 H 3.736 0.030 2 912 90 90 SER C C 171.447 0.300 1 913 90 90 SER CA C 55.968 0.300 1 914 90 90 SER CB C 65.479 0.300 1 915 90 90 SER N N 115.012 0.300 1 916 91 91 GLU H H 8.857 0.030 1 917 91 91 GLU HA H 4.115 0.030 1 918 91 91 GLU HB2 H 2.086 0.030 2 919 91 91 GLU HB3 H 1.723 0.030 2 920 91 91 GLU HG2 H 2.345 0.030 2 921 91 91 GLU HG3 H 2.296 0.030 2 922 91 91 GLU C C 174.037 0.300 1 923 91 91 GLU CA C 54.686 0.300 1 924 91 91 GLU CB C 28.239 0.300 1 925 91 91 GLU CG C 34.163 0.300 1 926 91 91 GLU N N 118.016 0.300 1 927 92 92 VAL H H 8.299 0.030 1 928 92 92 VAL HA H 4.252 0.030 1 929 92 92 VAL HB H 1.809 0.030 1 930 92 92 VAL HG1 H 0.825 0.030 1 931 92 92 VAL HG2 H 0.803 0.030 1 932 92 92 VAL C C 174.216 0.300 1 933 92 92 VAL CA C 60.029 0.300 1 934 92 92 VAL CB C 30.513 0.300 1 935 92 92 VAL CG1 C 20.262 0.300 2 936 92 92 VAL CG2 C 21.158 0.300 2 937 92 92 VAL N N 121.357 0.300 1 938 93 93 VAL H H 8.999 0.030 1 939 93 93 VAL HA H 4.291 0.030 1 940 93 93 VAL HB H 1.862 0.030 1 941 93 93 VAL HG1 H 0.877 0.030 1 942 93 93 VAL HG2 H 1.061 0.030 1 943 93 93 VAL C C 171.163 0.300 1 944 93 93 VAL CA C 58.637 0.300 1 945 93 93 VAL CB C 32.901 0.300 1 946 93 93 VAL CG1 C 18.619 0.300 2 947 93 93 VAL CG2 C 19.655 0.300 2 948 93 93 VAL N N 127.806 0.300 1 949 94 94 ALA H H 8.265 0.030 1 950 94 94 ALA HA H 5.155 0.030 1 951 94 94 ALA HB H 1.047 0.030 1 952 94 94 ALA C C 174.906 0.300 1 953 94 94 ALA CA C 47.356 0.300 1 954 94 94 ALA CB C 19.002 0.300 1 955 94 94 ALA N N 127.160 0.300 1 956 95 95 CYS H H 8.966 0.030 1 957 95 95 CYS HA H 4.653 0.030 1 958 95 95 CYS HB2 H 2.559 0.030 2 959 95 95 CYS HB3 H 2.490 0.030 2 960 95 95 CYS C C 169.111 0.300 1 961 95 95 CYS CA C 53.720 0.300 1 962 95 95 CYS CB C 29.009 0.300 1 963 95 95 CYS N N 120.059 0.300 1 964 96 96 VAL H H 8.063 0.030 1 965 96 96 VAL HA H 4.906 0.030 1 966 96 96 VAL HB H 1.706 0.030 1 967 96 96 VAL HG1 H 0.648 0.030 1 968 96 96 VAL HG2 H 0.717 0.030 1 969 96 96 VAL C C 174.626 0.300 1 970 96 96 VAL CA C 57.663 0.300 1 971 96 96 VAL CB C 31.367 0.300 1 972 96 96 VAL CG1 C 17.938 0.300 2 973 96 96 VAL CG2 C 18.280 0.300 2 974 96 96 VAL N N 122.555 0.300 1 975 97 97 THR H H 9.032 0.030 1 976 97 97 THR HA H 4.684 0.030 1 977 97 97 THR HB H 4.684 0.030 1 978 97 97 THR HG2 H 1.314 0.030 1 979 97 97 THR C C 171.476 0.300 1 980 97 97 THR CA C 57.257 0.300 1 981 97 97 THR CB C 66.156 0.300 1 982 97 97 THR CG2 C 23.120 0.300 1 983 97 97 THR N N 119.499 0.300 1 984 98 98 PRO HA H 4.619 0.030 1 985 98 98 PRO HB2 H 2.308 0.030 2 986 98 98 PRO HB3 H 1.857 0.030 2 987 98 98 PRO HD2 H 3.683 0.030 1 988 98 98 PRO HD3 H 3.683 0.030 1 989 98 98 PRO HG2 H 1.861 0.030 2 990 98 98 PRO HG3 H 1.557 0.030 2 991 98 98 PRO CA C 59.290 0.300 1 992 98 98 PRO CB C 28.624 0.300 1 993 98 98 PRO CD C 48.603 0.300 1 994 98 98 PRO CG C 24.430 0.300 1 995 99 99 PRO HA H 4.457 0.030 1 996 99 99 PRO HB2 H 2.215 0.030 2 997 99 99 PRO HB3 H 1.909 0.030 2 998 99 99 PRO HD2 H 3.529 0.030 2 999 99 99 PRO HD3 H 3.695 0.030 2 1000 99 99 PRO HG2 H 1.860 0.030 2 1001 99 99 PRO HG3 H 1.927 0.030 2 1002 99 99 PRO C C 174.353 0.300 1 1003 99 99 PRO CA C 60.016 0.300 1 1004 99 99 PRO CB C 29.868 0.300 1 1005 99 99 PRO CD C 47.386 0.300 1 1006 99 99 PRO CG C 24.693 0.300 1 1007 100 100 SER H H 8.403 0.030 1 1008 100 100 SER HA H 4.204 0.030 1 1009 100 100 SER HB2 H 3.726 0.030 2 1010 100 100 SER HB3 H 3.668 0.030 2 1011 100 100 SER C C 172.399 0.300 1 1012 100 100 SER CA C 56.212 0.300 1 1013 100 100 SER CB C 61.578 0.300 1 1014 100 100 SER N N 113.693 0.300 1 1015 102 102 GLY HA2 H 4.044 0.030 1 1016 102 102 GLY HA3 H 4.044 0.030 1 1017 102 102 GLY CA C 42.319 0.300 1 1018 103 103 PRO HA H 4.383 0.030 1 1019 103 103 PRO HB2 H 2.196 0.030 1 1020 103 103 PRO HB3 H 2.196 0.030 1 1021 103 103 PRO HD2 H 3.537 0.030 1 1022 103 103 PRO HD3 H 3.537 0.030 1 1023 103 103 PRO HG2 H 1.926 0.030 1 1024 103 103 PRO HG3 H 1.926 0.030 1 1025 103 103 PRO CA C 60.919 0.300 1 1026 103 103 PRO CB C 29.830 0.300 1 1027 103 103 PRO CD C 47.440 0.300 1 1028 103 103 PRO CG C 24.789 0.300 1 1029 105 105 SER HA H 4.396 0.030 1 1030 105 105 SER HB2 H 3.779 0.030 2 1031 105 105 SER CA C 56.145 0.300 1 1032 105 105 SER CB C 61.704 0.300 1 1033 106 106 GLY H H 7.958 0.030 1 1034 106 106 GLY HA2 H 3.646 0.030 2 1035 106 106 GLY HA3 H 3.702 0.030 2 1036 106 106 GLY CA C 43.836 0.300 1 1037 106 106 GLY N N 116.492 0.300 1 stop_ save_