data_11111 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the sixth fibronectin type III domain of human Neogenin ; _BMRB_accession_number 11111 _BMRB_flat_file_name bmr11111.str _Entry_type original _Submission_date 2010-02-18 _Accession_date 2010-02-22 _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 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" 666 "13C chemical shifts" 514 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-18 original author . stop_ _Original_release_date 2011-02-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the sixth fibronectin type III domain of human Neogenin ; _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 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 Neogenin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '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 'fn3 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; GSSGSSGTAHGTTFELVPTS PPKDVTVVSKEGKPKTIIVN WQPPSEANGKITGYIIYYST DVNAEIHDWVIEPVVGNRLT HQIQELTLDTPYYFKIQARN SKGMGPMSEAVQFRTPKASG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 ALA 10 HIS 11 GLY 12 THR 13 THR 14 PHE 15 GLU 16 LEU 17 VAL 18 PRO 19 THR 20 SER 21 PRO 22 PRO 23 LYS 24 ASP 25 VAL 26 THR 27 VAL 28 VAL 29 SER 30 LYS 31 GLU 32 GLY 33 LYS 34 PRO 35 LYS 36 THR 37 ILE 38 ILE 39 VAL 40 ASN 41 TRP 42 GLN 43 PRO 44 PRO 45 SER 46 GLU 47 ALA 48 ASN 49 GLY 50 LYS 51 ILE 52 THR 53 GLY 54 TYR 55 ILE 56 ILE 57 TYR 58 TYR 59 SER 60 THR 61 ASP 62 VAL 63 ASN 64 ALA 65 GLU 66 ILE 67 HIS 68 ASP 69 TRP 70 VAL 71 ILE 72 GLU 73 PRO 74 VAL 75 VAL 76 GLY 77 ASN 78 ARG 79 LEU 80 THR 81 HIS 82 GLN 83 ILE 84 GLN 85 GLU 86 LEU 87 THR 88 LEU 89 ASP 90 THR 91 PRO 92 TYR 93 TYR 94 PHE 95 LYS 96 ILE 97 GLN 98 ALA 99 ARG 100 ASN 101 SER 102 LYS 103 GLY 104 MET 105 GLY 106 PRO 107 MET 108 SER 109 GLU 110 ALA 111 VAL 112 GLN 113 PHE 114 ARG 115 THR 116 PRO 117 LYS 118 ALA 119 SER 120 GLY 121 PRO 122 SER 123 SER 124 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1X5K "The Solution Structure Of The Sixth Fibronectin Type Iii Domain Of Human Neogenin" 100.00 124 100.00 100.00 5.32e-84 PDB 3P4L "Crystal Structure Of A Hemojuvelin-binding Fragment Of Neogenin" 94.35 211 97.44 97.44 3.27e-75 REF XP_004056579 "PREDICTED: neogenin [Gorilla gorilla gorilla]" 94.35 1400 97.44 97.44 2.25e-68 REF XP_009917344 "PREDICTED: neogenin-like, partial [Haliaeetus albicilla]" 52.42 469 100.00 100.00 1.69e-37 REF XP_010190209 "PREDICTED: neogenin-like [Mesitornis unicolor]" 82.26 530 99.02 100.00 2.71e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P041213-07 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.3mM FN3 domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_KUJIRA _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 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' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS 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 '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 8 8 THR HA H 4.349 0.030 1 2 8 8 THR HB H 4.205 0.030 1 3 8 8 THR HG2 H 1.139 0.030 1 4 8 8 THR C C 174.448 0.300 1 5 8 8 THR CA C 61.750 0.300 1 6 8 8 THR CB C 69.895 0.300 1 7 8 8 THR CG2 C 21.353 0.300 1 8 9 9 ALA H H 8.330 0.030 1 9 9 9 ALA HA H 4.299 0.030 1 10 9 9 ALA HB H 1.319 0.030 1 11 9 9 ALA C C 177.476 0.300 1 12 9 9 ALA CA C 52.529 0.300 1 13 9 9 ALA CB C 19.084 0.300 1 14 9 9 ALA N N 126.443 0.300 1 15 10 10 HIS HA H 4.595 0.030 1 16 10 10 HIS HB2 H 3.134 0.030 2 17 10 10 HIS HB3 H 3.053 0.030 2 18 10 10 HIS HD2 H 7.012 0.030 1 19 10 10 HIS HE1 H 7.836 0.030 1 20 10 10 HIS CA C 56.461 0.300 1 21 10 10 HIS CB C 30.924 0.300 1 22 10 10 HIS CD2 C 120.061 0.300 1 23 10 10 HIS CE1 C 138.446 0.300 1 24 12 12 THR HA H 4.365 0.030 1 25 12 12 THR HB H 4.202 0.030 1 26 12 12 THR HG2 H 1.153 0.030 1 27 12 12 THR C C 174.852 0.300 1 28 12 12 THR CA C 61.962 0.300 1 29 12 12 THR CB C 69.874 0.300 1 30 12 12 THR CG2 C 21.490 0.300 1 31 13 13 THR H H 8.117 0.030 1 32 13 13 THR HA H 4.277 0.030 1 33 13 13 THR HB H 4.104 0.030 1 34 13 13 THR HG2 H 1.118 0.030 1 35 13 13 THR C C 173.983 0.300 1 36 13 13 THR CA C 61.969 0.300 1 37 13 13 THR CB C 69.768 0.300 1 38 13 13 THR CG2 C 21.353 0.300 1 39 13 13 THR N N 116.290 0.300 1 40 14 14 PHE H H 8.171 0.030 1 41 14 14 PHE HA H 4.691 0.030 1 42 14 14 PHE HB2 H 2.935 0.030 2 43 14 14 PHE HB3 H 3.156 0.030 2 44 14 14 PHE HD1 H 7.213 0.030 1 45 14 14 PHE HD2 H 7.213 0.030 1 46 14 14 PHE HE1 H 7.311 0.030 1 47 14 14 PHE HE2 H 7.311 0.030 1 48 14 14 PHE HZ H 7.270 0.030 1 49 14 14 PHE C C 175.215 0.300 1 50 14 14 PHE CA C 57.428 0.300 1 51 14 14 PHE CB C 39.652 0.300 1 52 14 14 PHE CD1 C 131.846 0.300 1 53 14 14 PHE CD2 C 131.846 0.300 1 54 14 14 PHE CE1 C 131.375 0.300 1 55 14 14 PHE CE2 C 131.375 0.300 1 56 14 14 PHE CZ C 129.853 0.300 1 57 14 14 PHE N N 122.281 0.300 1 58 15 15 GLU H H 8.196 0.030 1 59 15 15 GLU HA H 4.423 0.030 1 60 15 15 GLU HB2 H 1.794 0.030 2 61 15 15 GLU HB3 H 1.980 0.030 2 62 15 15 GLU HG2 H 2.324 0.030 2 63 15 15 GLU HG3 H 2.177 0.030 2 64 15 15 GLU C C 175.155 0.300 1 65 15 15 GLU CA C 56.241 0.300 1 66 15 15 GLU CB C 31.309 0.300 1 67 15 15 GLU CG C 36.884 0.300 1 68 15 15 GLU N N 121.955 0.300 1 69 16 16 LEU H H 8.196 0.030 1 70 16 16 LEU HA H 4.623 0.030 1 71 16 16 LEU HB2 H 1.503 0.030 2 72 16 16 LEU HB3 H 1.690 0.030 2 73 16 16 LEU HD1 H 0.870 0.030 1 74 16 16 LEU HD2 H 0.882 0.030 1 75 16 16 LEU HG H 1.602 0.030 1 76 16 16 LEU C C 176.609 0.300 1 77 16 16 LEU CA C 53.870 0.300 1 78 16 16 LEU CB C 44.999 0.300 1 79 16 16 LEU CD1 C 25.596 0.300 2 80 16 16 LEU CD2 C 23.593 0.300 2 81 16 16 LEU CG C 26.948 0.300 1 82 16 16 LEU N N 121.730 0.300 1 83 17 17 VAL H H 7.548 0.030 1 84 17 17 VAL HA H 4.329 0.030 1 85 17 17 VAL HB H 1.971 0.030 1 86 17 17 VAL HG1 H 0.796 0.030 1 87 17 17 VAL HG2 H 0.796 0.030 1 88 17 17 VAL C C 173.031 0.300 1 89 17 17 VAL CA C 60.848 0.300 1 90 17 17 VAL CB C 30.204 0.300 1 91 17 17 VAL CG1 C 21.726 0.300 2 92 17 17 VAL CG2 C 18.653 0.300 2 93 17 17 VAL N N 115.163 0.300 1 94 18 18 PRO HA H 4.591 0.030 1 95 18 18 PRO HB2 H 1.793 0.030 2 96 18 18 PRO HB3 H 2.419 0.030 2 97 18 18 PRO HD2 H 3.142 0.030 2 98 18 18 PRO HD3 H 3.715 0.030 2 99 18 18 PRO HG2 H 2.047 0.030 2 100 18 18 PRO HG3 H 1.580 0.030 2 101 18 18 PRO C C 177.438 0.300 1 102 18 18 PRO CA C 63.896 0.300 1 103 18 18 PRO CB C 31.888 0.300 1 104 18 18 PRO CD C 50.696 0.300 1 105 18 18 PRO CG C 27.768 0.300 1 106 19 19 THR H H 8.263 0.030 1 107 19 19 THR HA H 4.455 0.030 1 108 19 19 THR HB H 4.733 0.030 1 109 19 19 THR HG2 H 1.142 0.030 1 110 19 19 THR C C 173.418 0.300 1 111 19 19 THR CA C 60.746 0.300 1 112 19 19 THR CB C 68.636 0.300 1 113 19 19 THR CG2 C 21.917 0.300 1 114 19 19 THR N N 108.939 0.300 1 115 20 20 SER H H 7.689 0.030 1 116 20 20 SER HA H 4.953 0.030 1 117 20 20 SER HB2 H 3.659 0.030 2 118 20 20 SER HB3 H 4.330 0.030 2 119 20 20 SER C C 171.184 0.300 1 120 20 20 SER CA C 57.182 0.300 1 121 20 20 SER CB C 64.265 0.300 1 122 20 20 SER N N 116.493 0.300 1 123 21 21 PRO HA H 5.108 0.030 1 124 21 21 PRO HB2 H 1.973 0.030 2 125 21 21 PRO HB3 H 1.877 0.030 2 126 21 21 PRO HD2 H 3.906 0.030 2 127 21 21 PRO HD3 H 3.805 0.030 2 128 21 21 PRO HG2 H 1.973 0.030 2 129 21 21 PRO HG3 H 2.041 0.030 2 130 21 21 PRO CA C 61.300 0.300 1 131 21 21 PRO CB C 30.059 0.300 1 132 21 21 PRO CD C 50.765 0.300 1 133 21 21 PRO CG C 26.681 0.300 1 134 22 22 PRO HA H 4.364 0.030 1 135 22 22 PRO HB2 H 1.456 0.030 2 136 22 22 PRO HB3 H 2.489 0.030 2 137 22 22 PRO HD2 H 3.489 0.030 2 138 22 22 PRO HD3 H 4.328 0.030 2 139 22 22 PRO HG2 H 1.767 0.030 2 140 22 22 PRO HG3 H 1.723 0.030 2 141 22 22 PRO C C 173.842 0.300 1 142 22 22 PRO CA C 63.601 0.300 1 143 22 22 PRO CB C 31.715 0.300 1 144 22 22 PRO CD C 50.141 0.300 1 145 22 22 PRO CG C 29.479 0.300 1 146 23 23 LYS H H 7.920 0.030 1 147 23 23 LYS HA H 4.660 0.030 1 148 23 23 LYS HB2 H 1.743 0.030 2 149 23 23 LYS HB3 H 1.598 0.030 2 150 23 23 LYS HD2 H 1.774 0.030 2 151 23 23 LYS HD3 H 1.696 0.030 2 152 23 23 LYS HE2 H 3.061 0.030 2 153 23 23 LYS HE3 H 3.008 0.030 2 154 23 23 LYS HG2 H 1.401 0.030 2 155 23 23 LYS HG3 H 1.547 0.030 2 156 23 23 LYS C C 174.569 0.300 1 157 23 23 LYS CA C 54.870 0.300 1 158 23 23 LYS CB C 36.326 0.300 1 159 23 23 LYS CD C 29.247 0.300 1 160 23 23 LYS CE C 41.814 0.300 1 161 23 23 LYS CG C 24.640 0.300 1 162 23 23 LYS N N 119.300 0.300 1 163 24 24 ASP H H 8.613 0.030 1 164 24 24 ASP HA H 4.186 0.030 1 165 24 24 ASP HB2 H 2.493 0.030 2 166 24 24 ASP HB3 H 2.779 0.030 2 167 24 24 ASP C C 174.589 0.300 1 168 24 24 ASP CA C 54.996 0.300 1 169 24 24 ASP CB C 39.400 0.300 1 170 24 24 ASP N N 117.333 0.300 1 171 25 25 VAL H H 8.026 0.030 1 172 25 25 VAL HA H 4.593 0.030 1 173 25 25 VAL HB H 2.101 0.030 1 174 25 25 VAL HG1 H 0.824 0.030 1 175 25 25 VAL HG2 H 0.906 0.030 1 176 25 25 VAL C C 177.559 0.300 1 177 25 25 VAL CA C 63.779 0.300 1 178 25 25 VAL CB C 31.404 0.300 1 179 25 25 VAL CG1 C 20.812 0.300 2 180 25 25 VAL CG2 C 20.711 0.300 2 181 25 25 VAL N N 118.948 0.300 1 182 26 26 THR H H 9.415 0.030 1 183 26 26 THR HA H 4.675 0.030 1 184 26 26 THR HB H 4.051 0.030 1 185 26 26 THR HG2 H 1.127 0.030 1 186 26 26 THR C C 172.145 0.300 1 187 26 26 THR CA C 60.603 0.300 1 188 26 26 THR CB C 72.892 0.300 1 189 26 26 THR CG2 C 21.328 0.300 1 190 26 26 THR N N 121.230 0.300 1 191 27 27 VAL H H 8.233 0.030 1 192 27 27 VAL HA H 4.523 0.030 1 193 27 27 VAL HB H 1.262 0.030 1 194 27 27 VAL HG1 H -0.384 0.030 1 195 27 27 VAL HG2 H 0.235 0.030 1 196 27 27 VAL C C 173.620 0.300 1 197 27 27 VAL CA C 60.890 0.300 1 198 27 27 VAL CB C 34.425 0.300 1 199 27 27 VAL CG1 C 22.145 0.300 2 200 27 27 VAL CG2 C 20.357 0.300 2 201 27 27 VAL N N 122.581 0.300 1 202 28 28 VAL H H 8.162 0.030 1 203 28 28 VAL HA H 4.372 0.030 1 204 28 28 VAL HB H 2.065 0.030 1 205 28 28 VAL HG1 H 0.826 0.030 1 206 28 28 VAL HG2 H 0.705 0.030 1 207 28 28 VAL C C 174.327 0.300 1 208 28 28 VAL CA C 59.046 0.300 1 209 28 28 VAL CB C 36.186 0.300 1 210 28 28 VAL CG1 C 21.212 0.300 2 211 28 28 VAL CG2 C 19.457 0.300 2 212 28 28 VAL N N 118.715 0.300 1 213 29 29 SER H H 8.482 0.030 1 214 29 29 SER HA H 4.503 0.030 1 215 29 29 SER HB2 H 3.885 0.030 2 216 29 29 SER HB3 H 3.829 0.030 2 217 29 29 SER C C 174.529 0.300 1 218 29 29 SER CA C 59.151 0.300 1 219 29 29 SER CB C 64.418 0.300 1 220 29 29 SER N N 117.110 0.300 1 221 30 30 LYS H H 7.646 0.030 1 222 30 30 LYS HA H 4.079 0.030 1 223 30 30 LYS HB2 H 1.115 0.030 2 224 30 30 LYS HB3 H 2.003 0.030 2 225 30 30 LYS HD2 H 1.549 0.030 2 226 30 30 LYS HD3 H 1.465 0.030 2 227 30 30 LYS HE2 H 2.965 0.030 2 228 30 30 LYS HE3 H 2.937 0.030 2 229 30 30 LYS HG2 H 1.298 0.030 2 230 30 30 LYS HG3 H 1.275 0.030 2 231 30 30 LYS C C 176.003 0.300 1 232 30 30 LYS CA C 55.829 0.300 1 233 30 30 LYS CB C 33.472 0.300 1 234 30 30 LYS CD C 29.917 0.300 1 235 30 30 LYS CE C 42.325 0.300 1 236 30 30 LYS CG C 25.110 0.300 1 237 30 30 LYS N N 126.206 0.300 1 238 31 31 GLU H H 8.847 0.030 1 239 31 31 GLU HA H 3.942 0.030 1 240 31 31 GLU HB2 H 1.985 0.030 2 241 31 31 GLU HB3 H 1.904 0.030 2 242 31 31 GLU HG2 H 2.241 0.030 1 243 31 31 GLU HG3 H 2.241 0.030 1 244 31 31 GLU C C 177.498 0.300 1 245 31 31 GLU CA C 58.659 0.300 1 246 31 31 GLU CB C 29.137 0.300 1 247 31 31 GLU CG C 35.847 0.300 1 248 31 31 GLU N N 131.515 0.300 1 249 32 32 GLY H H 8.805 0.030 1 250 32 32 GLY HA2 H 3.779 0.030 2 251 32 32 GLY HA3 H 4.191 0.030 2 252 32 32 GLY C C 173.923 0.300 1 253 32 32 GLY CA C 45.578 0.300 1 254 32 32 GLY N N 114.251 0.300 1 255 33 33 LYS H H 7.657 0.030 1 256 33 33 LYS HA H 4.949 0.030 1 257 33 33 LYS HB2 H 1.464 0.030 2 258 33 33 LYS HB3 H 1.811 0.030 2 259 33 33 LYS HD2 H 1.617 0.030 2 260 33 33 LYS HD3 H 1.767 0.030 2 261 33 33 LYS HE2 H 2.981 0.030 2 262 33 33 LYS HG2 H 1.333 0.030 2 263 33 33 LYS HG3 H 1.302 0.030 2 264 33 33 LYS C C 172.727 0.300 1 265 33 33 LYS CA C 52.720 0.300 1 266 33 33 LYS CB C 33.121 0.300 1 267 33 33 LYS CD C 28.898 0.300 1 268 33 33 LYS CE C 42.635 0.300 1 269 33 33 LYS CG C 23.924 0.300 1 270 33 33 LYS N N 120.458 0.300 1 271 34 34 PRO HA H 4.405 0.030 1 272 34 34 PRO HB2 H 1.917 0.030 2 273 34 34 PRO HB3 H 2.250 0.030 2 274 34 34 PRO HD2 H 3.391 0.030 2 275 34 34 PRO HD3 H 3.833 0.030 2 276 34 34 PRO HG2 H 2.025 0.030 2 277 34 34 PRO HG3 H 1.903 0.030 2 278 34 34 PRO C C 177.054 0.300 1 279 34 34 PRO CA C 64.949 0.300 1 280 34 34 PRO CB C 32.268 0.300 1 281 34 34 PRO CD C 49.958 0.300 1 282 34 34 PRO CG C 27.309 0.300 1 283 35 35 LYS H H 8.107 0.030 1 284 35 35 LYS HA H 4.179 0.030 1 285 35 35 LYS HB2 H 1.840 0.030 2 286 35 35 LYS HB3 H 2.262 0.030 2 287 35 35 LYS HD2 H 1.724 0.030 1 288 35 35 LYS HD3 H 1.724 0.030 1 289 35 35 LYS HG2 H 1.416 0.030 2 290 35 35 LYS HG3 H 1.366 0.030 2 291 35 35 LYS C C 174.912 0.300 1 292 35 35 LYS CA C 56.838 0.300 1 293 35 35 LYS CB C 32.400 0.300 1 294 35 35 LYS CD C 29.936 0.300 1 295 35 35 LYS CE C 42.240 0.300 1 296 35 35 LYS CG C 26.204 0.300 1 297 35 35 LYS N N 116.731 0.300 1 298 36 36 THR H H 8.315 0.030 1 299 36 36 THR HA H 5.282 0.030 1 300 36 36 THR HB H 4.145 0.030 1 301 36 36 THR HG2 H 0.996 0.030 1 302 36 36 THR C C 174.569 0.300 1 303 36 36 THR CA C 61.368 0.300 1 304 36 36 THR CB C 70.323 0.300 1 305 36 36 THR CG2 C 22.913 0.300 1 306 36 36 THR N N 113.996 0.300 1 307 37 37 ILE H H 8.817 0.030 1 308 37 37 ILE HA H 4.798 0.030 1 309 37 37 ILE HB H 1.212 0.030 1 310 37 37 ILE HD1 H 0.217 0.030 1 311 37 37 ILE HG12 H 1.037 0.030 2 312 37 37 ILE HG13 H 0.688 0.030 2 313 37 37 ILE HG2 H 0.379 0.030 1 314 37 37 ILE C C 173.862 0.300 1 315 37 37 ILE CA C 58.134 0.300 1 316 37 37 ILE CB C 41.315 0.300 1 317 37 37 ILE CD1 C 16.282 0.300 1 318 37 37 ILE CG1 C 26.531 0.300 1 319 37 37 ILE CG2 C 20.362 0.300 1 320 37 37 ILE N N 122.520 0.300 1 321 38 38 ILE H H 8.813 0.030 1 322 38 38 ILE HA H 4.317 0.030 1 323 38 38 ILE HB H 1.458 0.030 1 324 38 38 ILE HD1 H 0.670 0.030 1 325 38 38 ILE HG12 H 1.200 0.030 2 326 38 38 ILE HG13 H 0.813 0.030 2 327 38 38 ILE HG2 H 0.632 0.030 1 328 38 38 ILE C C 174.468 0.300 1 329 38 38 ILE CA C 60.442 0.300 1 330 38 38 ILE CB C 39.458 0.300 1 331 38 38 ILE CD1 C 13.706 0.300 1 332 38 38 ILE CG1 C 27.540 0.300 1 333 38 38 ILE CG2 C 18.026 0.300 1 334 38 38 ILE N N 121.946 0.300 1 335 39 39 VAL H H 8.922 0.030 1 336 39 39 VAL HA H 4.780 0.030 1 337 39 39 VAL HB H 1.966 0.030 1 338 39 39 VAL HG1 H 0.941 0.030 1 339 39 39 VAL HG2 H 0.536 0.030 1 340 39 39 VAL C C 174.104 0.300 1 341 39 39 VAL CA C 59.957 0.300 1 342 39 39 VAL CB C 33.660 0.300 1 343 39 39 VAL CG1 C 21.738 0.300 2 344 39 39 VAL CG2 C 21.859 0.300 2 345 39 39 VAL N N 128.453 0.300 1 346 40 40 ASN H H 9.047 0.030 1 347 40 40 ASN HA H 5.454 0.030 1 348 40 40 ASN HB2 H 2.588 0.030 2 349 40 40 ASN HB3 H 2.555 0.030 2 350 40 40 ASN HD21 H 7.223 0.030 2 351 40 40 ASN HD22 H 6.312 0.030 2 352 40 40 ASN C C 173.599 0.300 1 353 40 40 ASN CA C 52.593 0.300 1 354 40 40 ASN CB C 43.355 0.300 1 355 40 40 ASN N N 124.702 0.300 1 356 40 40 ASN ND2 N 113.405 0.300 1 357 41 41 TRP H H 7.610 0.030 1 358 41 41 TRP HA H 5.000 0.030 1 359 41 41 TRP HB2 H 3.010 0.030 2 360 41 41 TRP HB3 H 3.391 0.030 2 361 41 41 TRP HD1 H 6.396 0.030 1 362 41 41 TRP HE1 H 6.028 0.030 1 363 41 41 TRP HE3 H 6.794 0.030 1 364 41 41 TRP HH2 H 6.556 0.030 1 365 41 41 TRP HZ2 H 6.920 0.030 1 366 41 41 TRP HZ3 H 6.522 0.030 1 367 41 41 TRP C C 172.630 0.300 1 368 41 41 TRP CA C 57.314 0.300 1 369 41 41 TRP CB C 30.719 0.300 1 370 41 41 TRP CD1 C 125.084 0.300 1 371 41 41 TRP CE3 C 121.025 0.300 1 372 41 41 TRP CH2 C 122.823 0.300 1 373 41 41 TRP CZ2 C 114.475 0.300 1 374 41 41 TRP CZ3 C 120.725 0.300 1 375 41 41 TRP N N 116.840 0.300 1 376 41 41 TRP NE1 N 124.576 0.300 1 377 42 42 GLN H H 8.903 0.030 1 378 42 42 GLN HA H 4.850 0.030 1 379 42 42 GLN HB2 H 1.564 0.030 2 380 42 42 GLN HB3 H 2.259 0.030 2 381 42 42 GLN HE21 H 7.523 0.030 2 382 42 42 GLN HE22 H 6.758 0.030 2 383 42 42 GLN HG2 H 2.546 0.030 2 384 42 42 GLN HG3 H 2.315 0.030 2 385 42 42 GLN C C 173.681 0.300 1 386 42 42 GLN CA C 52.470 0.300 1 387 42 42 GLN CB C 30.171 0.300 1 388 42 42 GLN CG C 33.333 0.300 1 389 42 42 GLN N N 115.207 0.300 1 390 42 42 GLN NE2 N 113.685 0.300 1 391 43 43 PRO HA H 5.098 0.030 1 392 43 43 PRO HB2 H 2.539 0.030 2 393 43 43 PRO HB3 H 1.901 0.030 2 394 43 43 PRO HD2 H 3.797 0.030 2 395 43 43 PRO HD3 H 3.685 0.030 2 396 43 43 PRO HG2 H 2.170 0.030 1 397 43 43 PRO HG3 H 2.170 0.030 1 398 43 43 PRO CA C 61.702 0.300 1 399 43 43 PRO CB C 30.662 0.300 1 400 43 43 PRO CD C 50.726 0.300 1 401 43 43 PRO CG C 27.603 0.300 1 402 44 44 PRO HA H 4.406 0.030 1 403 44 44 PRO HB2 H 2.135 0.030 2 404 44 44 PRO HB3 H 1.494 0.030 2 405 44 44 PRO HD2 H 3.836 0.030 2 406 44 44 PRO HG2 H 1.854 0.030 2 407 44 44 PRO HG3 H 1.669 0.030 2 408 44 44 PRO C C 177.074 0.300 1 409 44 44 PRO CA C 61.552 0.300 1 410 44 44 PRO CB C 32.586 0.300 1 411 44 44 PRO CD C 50.869 0.300 1 412 44 44 PRO CG C 28.037 0.300 1 413 45 45 SER H H 8.738 0.030 1 414 45 45 SER HA H 4.251 0.030 1 415 45 45 SER HB2 H 3.909 0.030 2 416 45 45 SER HB3 H 3.846 0.030 2 417 45 45 SER C C 175.599 0.300 1 418 45 45 SER CA C 60.651 0.300 1 419 45 45 SER CB C 63.093 0.300 1 420 45 45 SER N N 117.038 0.300 1 421 46 46 GLU H H 8.003 0.030 1 422 46 46 GLU HA H 4.577 0.030 1 423 46 46 GLU HB2 H 1.760 0.030 2 424 46 46 GLU HB3 H 2.008 0.030 2 425 46 46 GLU HG2 H 2.173 0.030 2 426 46 46 GLU HG3 H 2.086 0.030 2 427 46 46 GLU C C 175.013 0.300 1 428 46 46 GLU CA C 53.769 0.300 1 429 46 46 GLU CB C 27.976 0.300 1 430 46 46 GLU CG C 35.192 0.300 1 431 46 46 GLU N N 121.604 0.300 1 432 47 47 ALA H H 7.395 0.030 1 433 47 47 ALA HA H 3.818 0.030 1 434 47 47 ALA HB H 1.531 0.030 1 435 47 47 ALA C C 176.953 0.300 1 436 47 47 ALA CA C 55.105 0.300 1 437 47 47 ALA CB C 19.652 0.300 1 438 47 47 ALA N N 123.196 0.300 1 439 48 48 ASN H H 8.305 0.030 1 440 48 48 ASN HA H 4.284 0.030 1 441 48 48 ASN HB2 H 2.740 0.030 1 442 48 48 ASN HB3 H 2.740 0.030 1 443 48 48 ASN HD21 H 7.971 0.030 2 444 48 48 ASN HD22 H 7.067 0.030 2 445 48 48 ASN C C 173.216 0.300 1 446 48 48 ASN CA C 53.812 0.300 1 447 48 48 ASN CB C 37.214 0.300 1 448 48 48 ASN N N 107.739 0.300 1 449 48 48 ASN ND2 N 117.316 0.300 1 450 49 49 GLY H H 7.520 0.030 1 451 49 49 GLY HA2 H 3.815 0.030 2 452 49 49 GLY HA3 H 4.181 0.030 2 453 49 49 GLY C C 172.549 0.300 1 454 49 49 GLY CA C 44.168 0.300 1 455 49 49 GLY N N 104.382 0.300 1 456 50 50 LYS H H 8.357 0.030 1 457 50 50 LYS HA H 4.234 0.030 1 458 50 50 LYS HB2 H 1.761 0.030 1 459 50 50 LYS HB3 H 1.761 0.030 1 460 50 50 LYS HG2 H 1.328 0.030 2 461 50 50 LYS HG3 H 1.493 0.030 2 462 50 50 LYS C C 176.609 0.300 1 463 50 50 LYS CA C 56.340 0.300 1 464 50 50 LYS CB C 32.671 0.300 1 465 50 50 LYS CD C 29.092 0.300 1 466 50 50 LYS CE C 42.172 0.300 1 467 50 50 LYS CG C 24.776 0.300 1 468 50 50 LYS N N 120.727 0.300 1 469 51 51 ILE H H 8.620 0.030 1 470 51 51 ILE HA H 4.224 0.030 1 471 51 51 ILE HB H 2.034 0.030 1 472 51 51 ILE HD1 H 0.778 0.030 1 473 51 51 ILE HG12 H 1.643 0.030 2 474 51 51 ILE HG13 H 1.551 0.030 2 475 51 51 ILE HG2 H 0.837 0.030 1 476 51 51 ILE C C 177.336 0.300 1 477 51 51 ILE CA C 59.927 0.300 1 478 51 51 ILE CB C 36.459 0.300 1 479 51 51 ILE CD1 C 10.811 0.300 1 480 51 51 ILE CG1 C 27.259 0.300 1 481 51 51 ILE CG2 C 18.184 0.300 1 482 51 51 ILE N N 126.810 0.300 1 483 52 52 THR H H 8.826 0.030 1 484 52 52 THR HA H 4.417 0.030 1 485 52 52 THR HB H 4.303 0.030 1 486 52 52 THR HG2 H 1.101 0.030 1 487 52 52 THR C C 175.559 0.300 1 488 52 52 THR CA C 60.839 0.300 1 489 52 52 THR CB C 68.946 0.300 1 490 52 52 THR CG2 C 22.462 0.300 1 491 52 52 THR N N 116.823 0.300 1 492 53 53 GLY H H 7.444 0.030 1 493 53 53 GLY HA2 H 4.580 0.030 2 494 53 53 GLY HA3 H 4.208 0.030 2 495 53 53 GLY C C 169.519 0.300 1 496 53 53 GLY CA C 45.477 0.300 1 497 53 53 GLY N N 111.855 0.300 1 498 54 54 TYR H H 8.807 0.030 1 499 54 54 TYR HA H 5.334 0.030 1 500 54 54 TYR HB2 H 2.489 0.030 2 501 54 54 TYR HB3 H 2.401 0.030 2 502 54 54 TYR C C 174.630 0.300 1 503 54 54 TYR CA C 56.399 0.300 1 504 54 54 TYR CB C 43.358 0.300 1 505 54 54 TYR N N 113.235 0.300 1 506 55 55 ILE H H 8.992 0.030 1 507 55 55 ILE HA H 4.126 0.030 1 508 55 55 ILE HB H 1.705 0.030 1 509 55 55 ILE HD1 H 0.730 0.030 1 510 55 55 ILE HG12 H 1.271 0.030 2 511 55 55 ILE HG13 H 0.912 0.030 2 512 55 55 ILE HG2 H 0.159 0.030 1 513 55 55 ILE C C 174.024 0.300 1 514 55 55 ILE CA C 62.140 0.300 1 515 55 55 ILE CB C 40.449 0.300 1 516 55 55 ILE CD1 C 13.580 0.300 1 517 55 55 ILE CG1 C 28.434 0.300 1 518 55 55 ILE CG2 C 19.858 0.300 1 519 55 55 ILE N N 120.989 0.300 1 520 56 56 ILE H H 8.039 0.030 1 521 56 56 ILE HA H 4.520 0.030 1 522 56 56 ILE HB H 1.922 0.030 1 523 56 56 ILE HD1 H 0.651 0.030 1 524 56 56 ILE HG12 H 1.256 0.030 2 525 56 56 ILE HG13 H 0.431 0.030 2 526 56 56 ILE HG2 H 1.039 0.030 1 527 56 56 ILE C C 173.034 0.300 1 528 56 56 ILE CA C 60.410 0.300 1 529 56 56 ILE CB C 39.394 0.300 1 530 56 56 ILE CD1 C 15.024 0.300 1 531 56 56 ILE CG1 C 28.201 0.300 1 532 56 56 ILE CG2 C 17.287 0.300 1 533 56 56 ILE N N 126.737 0.300 1 534 57 57 TYR H H 9.494 0.030 1 535 57 57 TYR HA H 5.938 0.030 1 536 57 57 TYR HB2 H 2.948 0.030 2 537 57 57 TYR HB3 H 2.622 0.030 2 538 57 57 TYR HD1 H 6.762 0.030 1 539 57 57 TYR HD2 H 6.762 0.030 1 540 57 57 TYR HE1 H 6.526 0.030 1 541 57 57 TYR HE2 H 6.526 0.030 1 542 57 57 TYR C C 176.791 0.300 1 543 57 57 TYR CA C 55.488 0.300 1 544 57 57 TYR CB C 41.579 0.300 1 545 57 57 TYR CD1 C 133.494 0.300 1 546 57 57 TYR CD2 C 133.494 0.300 1 547 57 57 TYR CE1 C 117.605 0.300 1 548 57 57 TYR CE2 C 117.605 0.300 1 549 57 57 TYR N N 125.955 0.300 1 550 58 58 TYR H H 9.587 0.030 1 551 58 58 TYR HA H 6.327 0.030 1 552 58 58 TYR HB2 H 2.753 0.030 2 553 58 58 TYR HB3 H 2.279 0.030 2 554 58 58 TYR HD1 H 6.776 0.030 1 555 58 58 TYR HD2 H 6.776 0.030 1 556 58 58 TYR HE1 H 6.683 0.030 1 557 58 58 TYR HE2 H 6.683 0.030 1 558 58 58 TYR C C 174.165 0.300 1 559 58 58 TYR CA C 56.375 0.300 1 560 58 58 TYR CB C 43.442 0.300 1 561 58 58 TYR CD1 C 132.901 0.300 1 562 58 58 TYR CD2 C 132.901 0.300 1 563 58 58 TYR CE1 C 118.056 0.300 1 564 58 58 TYR CE2 C 118.056 0.300 1 565 58 58 TYR N N 118.946 0.300 1 566 59 59 SER H H 7.998 0.030 1 567 59 59 SER HA H 4.598 0.030 1 568 59 59 SER HB2 H 2.419 0.030 2 569 59 59 SER HB3 H 1.246 0.030 2 570 59 59 SER C C 174.084 0.300 1 571 59 59 SER CA C 55.311 0.300 1 572 59 59 SER CB C 63.889 0.300 1 573 59 59 SER N N 111.764 0.300 1 574 60 60 THR H H 8.104 0.030 1 575 60 60 THR HA H 4.602 0.030 1 576 60 60 THR HB H 4.329 0.030 1 577 60 60 THR HG2 H 0.696 0.030 1 578 60 60 THR C C 174.165 0.300 1 579 60 60 THR CA C 61.766 0.300 1 580 60 60 THR CB C 69.048 0.300 1 581 60 60 THR CG2 C 21.986 0.300 1 582 60 60 THR N N 113.076 0.300 1 583 61 61 ASP H H 8.107 0.030 1 584 61 61 ASP HA H 4.776 0.030 1 585 61 61 ASP HB2 H 2.433 0.030 2 586 61 61 ASP HB3 H 2.380 0.030 2 587 61 61 ASP C C 176.246 0.300 1 588 61 61 ASP CA C 52.459 0.300 1 589 61 61 ASP CB C 42.529 0.300 1 590 61 61 ASP N N 121.642 0.300 1 591 62 62 VAL H H 7.671 0.030 1 592 62 62 VAL HA H 3.400 0.030 1 593 62 62 VAL HB H -0.022 0.030 1 594 62 62 VAL HG1 H 0.499 0.030 1 595 62 62 VAL HG2 H 0.780 0.030 1 596 62 62 VAL C C 174.306 0.300 1 597 62 62 VAL CA C 63.489 0.300 1 598 62 62 VAL CB C 30.715 0.300 1 599 62 62 VAL CG1 C 18.013 0.300 2 600 62 62 VAL CG2 C 23.363 0.300 2 601 62 62 VAL N N 129.091 0.300 1 602 63 63 ASN H H 8.003 0.030 1 603 63 63 ASN HA H 4.774 0.030 1 604 63 63 ASN HB2 H 2.622 0.030 2 605 63 63 ASN HB3 H 2.854 0.030 2 606 63 63 ASN HD21 H 7.807 0.030 2 607 63 63 ASN HD22 H 6.853 0.030 2 608 63 63 ASN C C 175.397 0.300 1 609 63 63 ASN CA C 52.841 0.300 1 610 63 63 ASN CB C 39.466 0.300 1 611 63 63 ASN N N 115.921 0.300 1 612 63 63 ASN ND2 N 115.385 0.300 1 613 64 64 ALA H H 7.137 0.030 1 614 64 64 ALA HA H 4.148 0.030 1 615 64 64 ALA HB H 1.301 0.030 1 616 64 64 ALA C C 178.852 0.300 1 617 64 64 ALA CA C 52.694 0.300 1 618 64 64 ALA CB C 18.372 0.300 1 619 64 64 ALA N N 123.824 0.300 1 620 65 65 GLU H H 9.182 0.030 1 621 65 65 GLU HA H 4.083 0.030 1 622 65 65 GLU HB2 H 1.683 0.030 2 623 65 65 GLU HB3 H 2.016 0.030 2 624 65 65 GLU HG2 H 2.366 0.030 2 625 65 65 GLU HG3 H 2.477 0.030 2 626 65 65 GLU C C 179.397 0.300 1 627 65 65 GLU CA C 57.028 0.300 1 628 65 65 GLU CB C 29.959 0.300 1 629 65 65 GLU CG C 36.763 0.300 1 630 65 65 GLU N N 124.971 0.300 1 631 66 66 ILE H H 8.446 0.030 1 632 66 66 ILE HA H 3.691 0.030 1 633 66 66 ILE HB H 1.451 0.030 1 634 66 66 ILE HD1 H -0.383 0.030 1 635 66 66 ILE HG12 H 0.779 0.030 2 636 66 66 ILE HG13 H 0.685 0.030 2 637 66 66 ILE HG2 H 0.621 0.030 1 638 66 66 ILE C C 176.650 0.300 1 639 66 66 ILE CA C 61.456 0.300 1 640 66 66 ILE CB C 38.098 0.300 1 641 66 66 ILE CD1 C 12.213 0.300 1 642 66 66 ILE CG1 C 28.263 0.300 1 643 66 66 ILE CG2 C 18.000 0.300 1 644 66 66 ILE N N 122.032 0.300 1 645 67 67 HIS H H 7.526 0.030 1 646 67 67 HIS HA H 4.549 0.030 1 647 67 67 HIS HB2 H 3.291 0.030 2 648 67 67 HIS HB3 H 3.140 0.030 2 649 67 67 HIS HD2 H 7.077 0.030 1 650 67 67 HIS HE1 H 7.899 0.030 1 651 67 67 HIS C C 175.498 0.300 1 652 67 67 HIS CA C 58.011 0.300 1 653 67 67 HIS CB C 29.179 0.300 1 654 67 67 HIS CD2 C 119.800 0.300 1 655 67 67 HIS CE1 C 138.513 0.300 1 656 67 67 HIS N N 117.778 0.300 1 657 68 68 ASP H H 8.328 0.030 1 658 68 68 ASP HA H 4.991 0.030 1 659 68 68 ASP HB2 H 2.703 0.030 2 660 68 68 ASP HB3 H 2.890 0.030 2 661 68 68 ASP C C 177.619 0.300 1 662 68 68 ASP CA C 54.605 0.300 1 663 68 68 ASP CB C 41.708 0.300 1 664 68 68 ASP N N 118.722 0.300 1 665 69 69 TRP H H 8.052 0.030 1 666 69 69 TRP HA H 4.406 0.030 1 667 69 69 TRP HB2 H 3.315 0.030 2 668 69 69 TRP HB3 H 3.254 0.030 2 669 69 69 TRP HD1 H 7.495 0.030 1 670 69 69 TRP HE1 H 9.618 0.030 1 671 69 69 TRP HE3 H 7.095 0.030 1 672 69 69 TRP HH2 H 6.726 0.030 1 673 69 69 TRP HZ2 H 7.506 0.030 1 674 69 69 TRP HZ3 H 6.786 0.030 1 675 69 69 TRP C C 175.195 0.300 1 676 69 69 TRP CA C 58.709 0.300 1 677 69 69 TRP CB C 28.168 0.300 1 678 69 69 TRP CD1 C 127.948 0.300 1 679 69 69 TRP CE3 C 120.516 0.300 1 680 69 69 TRP CH2 C 122.781 0.300 1 681 69 69 TRP CZ2 C 114.285 0.300 1 682 69 69 TRP CZ3 C 121.543 0.300 1 683 69 69 TRP N N 124.434 0.300 1 684 69 69 TRP NE1 N 130.418 0.300 1 685 70 70 VAL H H 9.187 0.030 1 686 70 70 VAL HA H 3.745 0.030 1 687 70 70 VAL HB H 0.564 0.030 1 688 70 70 VAL HG1 H 0.841 0.030 1 689 70 70 VAL HG2 H 0.767 0.030 1 690 70 70 VAL C C 175.236 0.300 1 691 70 70 VAL CA C 63.604 0.300 1 692 70 70 VAL CB C 31.148 0.300 1 693 70 70 VAL CG1 C 22.626 0.300 2 694 70 70 VAL CG2 C 21.879 0.300 2 695 70 70 VAL N N 125.577 0.300 1 696 71 71 ILE H H 7.943 0.030 1 697 71 71 ILE HA H 4.438 0.030 1 698 71 71 ILE HB H 1.552 0.030 1 699 71 71 ILE HD1 H 0.902 0.030 1 700 71 71 ILE HG12 H 0.791 0.030 2 701 71 71 ILE HG13 H 1.592 0.030 2 702 71 71 ILE HG2 H 0.578 0.030 1 703 71 71 ILE C C 176.306 0.300 1 704 71 71 ILE CA C 60.975 0.300 1 705 71 71 ILE CB C 40.124 0.300 1 706 71 71 ILE CD1 C 14.205 0.300 1 707 71 71 ILE CG1 C 27.834 0.300 1 708 71 71 ILE CG2 C 17.476 0.300 1 709 71 71 ILE N N 123.916 0.300 1 710 72 72 GLU H H 9.456 0.030 1 711 72 72 GLU HA H 5.032 0.030 1 712 72 72 GLU HB2 H 2.106 0.030 2 713 72 72 GLU HB3 H 1.945 0.030 2 714 72 72 GLU HG2 H 2.355 0.030 2 715 72 72 GLU HG3 H 2.255 0.030 2 716 72 72 GLU C C 172.909 0.300 1 717 72 72 GLU CA C 52.735 0.300 1 718 72 72 GLU CB C 31.796 0.300 1 719 72 72 GLU CG C 35.710 0.300 1 720 72 72 GLU N N 129.854 0.300 1 721 73 73 PRO HA H 4.558 0.030 1 722 73 73 PRO HB2 H 1.864 0.030 2 723 73 73 PRO HB3 H 2.200 0.030 2 724 73 73 PRO HD2 H 3.841 0.030 2 725 73 73 PRO HD3 H 3.624 0.030 2 726 73 73 PRO HG2 H 1.873 0.030 2 727 73 73 PRO HG3 H 2.150 0.030 2 728 73 73 PRO C C 175.842 0.300 1 729 73 73 PRO CA C 62.681 0.300 1 730 73 73 PRO CB C 32.644 0.300 1 731 73 73 PRO CD C 51.049 0.300 1 732 73 73 PRO CG C 27.269 0.300 1 733 74 74 VAL H H 8.634 0.030 1 734 74 74 VAL HA H 4.089 0.030 1 735 74 74 VAL HB H 2.099 0.030 1 736 74 74 VAL HG1 H 1.169 0.030 1 737 74 74 VAL HG2 H 0.526 0.030 1 738 74 74 VAL C C 175.660 0.300 1 739 74 74 VAL CA C 61.601 0.300 1 740 74 74 VAL CB C 34.274 0.300 1 741 74 74 VAL CG1 C 20.848 0.300 2 742 74 74 VAL CG2 C 19.999 0.300 2 743 74 74 VAL N N 122.482 0.300 1 744 75 75 VAL H H 8.609 0.030 1 745 75 75 VAL HA H 4.240 0.030 1 746 75 75 VAL HB H 2.147 0.030 1 747 75 75 VAL HG1 H 1.041 0.030 1 748 75 75 VAL HG2 H 1.050 0.030 1 749 75 75 VAL C C 176.528 0.300 1 750 75 75 VAL CA C 63.527 0.300 1 751 75 75 VAL CB C 32.095 0.300 1 752 75 75 VAL CG1 C 21.248 0.300 2 753 75 75 VAL CG2 C 21.080 0.300 2 754 75 75 VAL N N 127.509 0.300 1 755 76 76 GLY H H 7.944 0.030 1 756 76 76 GLY HA2 H 3.681 0.030 2 757 76 76 GLY HA3 H 4.215 0.030 2 758 76 76 GLY C C 172.367 0.300 1 759 76 76 GLY CA C 44.531 0.300 1 760 76 76 GLY N N 114.048 0.300 1 761 77 77 ASN H H 8.245 0.030 1 762 77 77 ASN HA H 4.985 0.030 1 763 77 77 ASN HB2 H 2.942 0.030 2 764 77 77 ASN HB3 H 2.827 0.030 2 765 77 77 ASN HD21 H 7.504 0.030 2 766 77 77 ASN HD22 H 6.606 0.030 2 767 77 77 ASN C C 175.296 0.300 1 768 77 77 ASN CA C 52.077 0.300 1 769 77 77 ASN CB C 37.059 0.300 1 770 77 77 ASN N N 116.524 0.300 1 771 77 77 ASN ND2 N 109.649 0.300 1 772 78 78 ARG H H 7.573 0.030 1 773 78 78 ARG HA H 4.343 0.030 1 774 78 78 ARG HB2 H 1.897 0.030 2 775 78 78 ARG HB3 H 1.753 0.030 2 776 78 78 ARG HD2 H 3.376 0.030 2 777 78 78 ARG HD3 H 3.329 0.030 2 778 78 78 ARG HG2 H 1.709 0.030 1 779 78 78 ARG HG3 H 1.709 0.030 1 780 78 78 ARG C C 173.599 0.300 1 781 78 78 ARG CA C 55.256 0.300 1 782 78 78 ARG CB C 32.538 0.300 1 783 78 78 ARG CD C 43.707 0.300 1 784 78 78 ARG CG C 27.517 0.300 1 785 78 78 ARG N N 121.953 0.300 1 786 79 79 LEU H H 7.554 0.030 1 787 79 79 LEU HA H 3.061 0.030 1 788 79 79 LEU HB2 H 1.702 0.030 2 789 79 79 LEU HB3 H 0.897 0.030 2 790 79 79 LEU HD1 H 0.846 0.030 1 791 79 79 LEU HD2 H 0.465 0.030 1 792 79 79 LEU HG H 1.277 0.030 1 793 79 79 LEU C C 174.185 0.300 1 794 79 79 LEU CA C 52.912 0.300 1 795 79 79 LEU CB C 40.995 0.300 1 796 79 79 LEU CD1 C 25.911 0.300 2 797 79 79 LEU CD2 C 22.155 0.300 2 798 79 79 LEU CG C 26.730 0.300 1 799 79 79 LEU N N 116.626 0.300 1 800 80 80 THR H H 6.492 0.030 1 801 80 80 THR HA H 5.012 0.030 1 802 80 80 THR HB H 3.707 0.030 1 803 80 80 THR HG2 H 0.902 0.030 1 804 80 80 THR C C 172.407 0.300 1 805 80 80 THR CA C 58.446 0.300 1 806 80 80 THR CB C 70.767 0.300 1 807 80 80 THR CG2 C 18.974 0.300 1 808 80 80 THR N N 110.711 0.300 1 809 81 81 HIS H H 8.819 0.030 1 810 81 81 HIS HA H 4.889 0.030 1 811 81 81 HIS HB2 H 2.629 0.030 2 812 81 81 HIS HB3 H 3.364 0.030 2 813 81 81 HIS HD2 H 6.360 0.030 1 814 81 81 HIS HE1 H 7.974 0.030 1 815 81 81 HIS C C 172.347 0.300 1 816 81 81 HIS CA C 56.487 0.300 1 817 81 81 HIS CB C 35.693 0.300 1 818 81 81 HIS CD2 C 117.325 0.300 1 819 81 81 HIS CE1 C 139.655 0.300 1 820 81 81 HIS N N 124.574 0.300 1 821 82 82 GLN H H 7.180 0.030 1 822 82 82 GLN HA H 5.246 0.030 1 823 82 82 GLN HB2 H 1.668 0.030 1 824 82 82 GLN HB3 H 1.668 0.030 1 825 82 82 GLN HE21 H 7.239 0.030 2 826 82 82 GLN HE22 H 6.823 0.030 2 827 82 82 GLN HG2 H 2.195 0.030 2 828 82 82 GLN HG3 H 1.988 0.030 2 829 82 82 GLN C C 174.246 0.300 1 830 82 82 GLN CA C 54.003 0.300 1 831 82 82 GLN CB C 31.017 0.300 1 832 82 82 GLN CG C 34.583 0.300 1 833 82 82 GLN N N 123.825 0.300 1 834 82 82 GLN NE2 N 110.601 0.300 1 835 83 83 ILE H H 8.321 0.030 1 836 83 83 ILE HA H 4.104 0.030 1 837 83 83 ILE HB H 1.216 0.030 1 838 83 83 ILE HD1 H 0.724 0.030 1 839 83 83 ILE HG12 H 1.334 0.030 2 840 83 83 ILE HG13 H 0.877 0.030 2 841 83 83 ILE HG2 H 0.666 0.030 1 842 83 83 ILE C C 173.842 0.300 1 843 83 83 ILE CA C 60.905 0.300 1 844 83 83 ILE CB C 40.090 0.300 1 845 83 83 ILE CD1 C 13.983 0.300 1 846 83 83 ILE CG1 C 28.196 0.300 1 847 83 83 ILE CG2 C 17.430 0.300 1 848 83 83 ILE N N 123.580 0.300 1 849 84 84 GLN H H 8.413 0.030 1 850 84 84 GLN HA H 4.943 0.030 1 851 84 84 GLN HB2 H 1.965 0.030 2 852 84 84 GLN HB3 H 2.175 0.030 2 853 84 84 GLN HE21 H 7.567 0.030 2 854 84 84 GLN HE22 H 6.811 0.030 2 855 84 84 GLN HG2 H 2.329 0.030 2 856 84 84 GLN HG3 H 2.206 0.030 2 857 84 84 GLN C C 174.569 0.300 1 858 84 84 GLN CA C 54.723 0.300 1 859 84 84 GLN CB C 32.282 0.300 1 860 84 84 GLN CG C 34.187 0.300 1 861 84 84 GLN N N 123.398 0.300 1 862 84 84 GLN NE2 N 112.442 0.300 1 863 85 85 GLU H H 8.152 0.030 1 864 85 85 GLU HA H 3.744 0.030 1 865 85 85 GLU HB2 H 2.029 0.030 2 866 85 85 GLU HB3 H 2.315 0.030 2 867 85 85 GLU HG2 H 2.297 0.030 2 868 85 85 GLU HG3 H 2.111 0.030 2 869 85 85 GLU C C 176.003 0.300 1 870 85 85 GLU CA C 56.954 0.300 1 871 85 85 GLU CB C 26.614 0.300 1 872 85 85 GLU CG C 36.262 0.300 1 873 85 85 GLU N N 112.532 0.300 1 874 86 86 LEU H H 8.794 0.030 1 875 86 86 LEU HA H 4.387 0.030 1 876 86 86 LEU HB2 H 1.370 0.030 1 877 86 86 LEU HB3 H 1.370 0.030 1 878 86 86 LEU HD1 H 0.084 0.030 1 879 86 86 LEU HD2 H 0.229 0.030 1 880 86 86 LEU HG H 1.234 0.030 1 881 86 86 LEU C C 176.670 0.300 1 882 86 86 LEU CA C 55.152 0.300 1 883 86 86 LEU CB C 40.770 0.300 1 884 86 86 LEU CD1 C 25.818 0.300 2 885 86 86 LEU CD2 C 21.329 0.300 2 886 86 86 LEU CG C 27.015 0.300 1 887 86 86 LEU N N 121.184 0.300 1 888 87 87 THR H H 8.424 0.030 1 889 87 87 THR HA H 4.281 0.030 1 890 87 87 THR HB H 4.182 0.030 1 891 87 87 THR HG2 H 1.408 0.030 1 892 87 87 THR C C 175.579 0.300 1 893 87 87 THR CA C 62.608 0.300 1 894 87 87 THR CB C 69.668 0.300 1 895 87 87 THR CG2 C 22.475 0.300 1 896 87 87 THR N N 114.980 0.300 1 897 88 88 LEU H H 8.540 0.030 1 898 88 88 LEU HA H 4.155 0.030 1 899 88 88 LEU HB2 H 1.838 0.030 2 900 88 88 LEU HB3 H 1.714 0.030 2 901 88 88 LEU HD1 H 0.903 0.030 1 902 88 88 LEU HD2 H 0.721 0.030 1 903 88 88 LEU HG H 1.702 0.030 1 904 88 88 LEU C C 178.185 0.300 1 905 88 88 LEU CA C 55.723 0.300 1 906 88 88 LEU CB C 41.021 0.300 1 907 88 88 LEU CD1 C 25.852 0.300 2 908 88 88 LEU CD2 C 22.697 0.300 2 909 88 88 LEU CG C 26.977 0.300 1 910 88 88 LEU N N 124.939 0.300 1 911 89 89 ASP H H 7.997 0.030 1 912 89 89 ASP HA H 4.299 0.030 1 913 89 89 ASP HB2 H 2.030 0.030 2 914 89 89 ASP HB3 H 3.001 0.030 2 915 89 89 ASP C C 174.731 0.300 1 916 89 89 ASP CA C 54.139 0.300 1 917 89 89 ASP CB C 41.177 0.300 1 918 89 89 ASP N N 125.862 0.300 1 919 90 90 THR H H 8.186 0.030 1 920 90 90 THR HB H 3.757 0.030 1 921 90 90 THR HG2 H 0.663 0.030 1 922 90 90 THR C C 171.306 0.300 1 923 90 90 THR CA C 60.791 0.300 1 924 90 90 THR CB C 73.717 0.300 1 925 90 90 THR CG2 C 19.506 0.300 1 926 90 90 THR N N 113.471 0.300 1 927 91 91 PRO HA H 4.504 0.030 1 928 91 91 PRO HB2 H 2.035 0.030 2 929 91 91 PRO HB3 H 1.822 0.030 2 930 91 91 PRO HD2 H 3.694 0.030 2 931 91 91 PRO HD3 H 3.642 0.030 2 932 91 91 PRO HG2 H 2.249 0.030 2 933 91 91 PRO HG3 H 1.790 0.030 2 934 91 91 PRO C C 174.104 0.300 1 935 91 91 PRO CA C 62.294 0.300 1 936 91 91 PRO CB C 31.186 0.300 1 937 91 91 PRO CD C 51.639 0.300 1 938 91 91 PRO CG C 27.751 0.300 1 939 92 92 TYR H H 8.833 0.030 1 940 92 92 TYR HA H 4.630 0.030 1 941 92 92 TYR HB2 H 2.525 0.030 2 942 92 92 TYR HB3 H 2.931 0.030 2 943 92 92 TYR HD1 H 7.013 0.030 1 944 92 92 TYR HD2 H 7.013 0.030 1 945 92 92 TYR HE1 H 6.977 0.030 1 946 92 92 TYR HE2 H 6.977 0.030 1 947 92 92 TYR C C 173.741 0.300 1 948 92 92 TYR CA C 57.669 0.300 1 949 92 92 TYR CB C 45.363 0.300 1 950 92 92 TYR CD1 C 132.954 0.300 1 951 92 92 TYR CD2 C 132.954 0.300 1 952 92 92 TYR CE1 C 118.650 0.300 1 953 92 92 TYR CE2 C 118.650 0.300 1 954 92 92 TYR N N 123.535 0.300 1 955 93 93 TYR H H 8.416 0.030 1 956 93 93 TYR HA H 5.439 0.030 1 957 93 93 TYR HB2 H 2.354 0.030 2 958 93 93 TYR HB3 H 2.728 0.030 2 959 93 93 TYR HD1 H 6.780 0.030 1 960 93 93 TYR HD2 H 6.780 0.030 1 961 93 93 TYR HE1 H 6.655 0.030 1 962 93 93 TYR HE2 H 6.655 0.030 1 963 93 93 TYR C C 175.074 0.300 1 964 93 93 TYR CA C 56.340 0.300 1 965 93 93 TYR CB C 41.896 0.300 1 966 93 93 TYR CD1 C 133.440 0.300 1 967 93 93 TYR CD2 C 133.440 0.300 1 968 93 93 TYR CE1 C 117.590 0.300 1 969 93 93 TYR CE2 C 117.590 0.300 1 970 93 93 TYR N N 116.787 0.300 1 971 94 94 PHE H H 9.029 0.030 1 972 94 94 PHE HA H 5.889 0.030 1 973 94 94 PHE HB2 H 2.851 0.030 2 974 94 94 PHE HB3 H 2.685 0.030 2 975 94 94 PHE HD1 H 7.067 0.030 1 976 94 94 PHE HD2 H 7.067 0.030 1 977 94 94 PHE HE1 H 6.820 0.030 1 978 94 94 PHE HE2 H 6.820 0.030 1 979 94 94 PHE HZ H 6.476 0.030 1 980 94 94 PHE C C 176.347 0.300 1 981 94 94 PHE CA C 57.254 0.300 1 982 94 94 PHE CB C 43.334 0.300 1 983 94 94 PHE CD1 C 131.823 0.300 1 984 94 94 PHE CD2 C 131.823 0.300 1 985 94 94 PHE CE1 C 131.007 0.300 1 986 94 94 PHE CE2 C 131.007 0.300 1 987 94 94 PHE CZ C 128.957 0.300 1 988 94 94 PHE N N 116.223 0.300 1 989 95 95 LYS H H 9.705 0.030 1 990 95 95 LYS HA H 4.571 0.030 1 991 95 95 LYS HB2 H 1.607 0.030 2 992 95 95 LYS HB3 H 1.537 0.030 2 993 95 95 LYS HD2 H 0.945 0.030 1 994 95 95 LYS HD3 H 0.945 0.030 1 995 95 95 LYS HE2 H 2.198 0.030 2 996 95 95 LYS HE3 H 1.692 0.030 2 997 95 95 LYS HG2 H 1.246 0.030 1 998 95 95 LYS HG3 H 1.246 0.030 1 999 95 95 LYS C C 173.700 0.300 1 1000 95 95 LYS CA C 55.888 0.300 1 1001 95 95 LYS CB C 37.470 0.300 1 1002 95 95 LYS CD C 30.359 0.300 1 1003 95 95 LYS CE C 41.194 0.300 1 1004 95 95 LYS CG C 24.704 0.300 1 1005 95 95 LYS N N 120.882 0.300 1 1006 96 96 ILE H H 8.581 0.030 1 1007 96 96 ILE HA H 5.449 0.030 1 1008 96 96 ILE HB H 1.194 0.030 1 1009 96 96 ILE HD1 H -0.212 0.030 1 1010 96 96 ILE HG12 H 1.228 0.030 2 1011 96 96 ILE HG13 H 0.830 0.030 2 1012 96 96 ILE HG2 H 0.165 0.030 1 1013 96 96 ILE C C 174.104 0.300 1 1014 96 96 ILE CA C 59.384 0.300 1 1015 96 96 ILE CB C 40.777 0.300 1 1016 96 96 ILE CD1 C 13.372 0.300 1 1017 96 96 ILE CG1 C 27.468 0.300 1 1018 96 96 ILE CG2 C 15.996 0.300 1 1019 96 96 ILE N N 118.307 0.300 1 1020 97 97 GLN H H 8.815 0.030 1 1021 97 97 GLN HA H 4.854 0.030 1 1022 97 97 GLN HB2 H 2.239 0.030 2 1023 97 97 GLN HB3 H 1.878 0.030 2 1024 97 97 GLN HE21 H 8.000 0.030 2 1025 97 97 GLN HE22 H 7.027 0.030 2 1026 97 97 GLN HG2 H 2.251 0.030 1 1027 97 97 GLN HG3 H 2.251 0.030 1 1028 97 97 GLN C C 173.478 0.300 1 1029 97 97 GLN CA C 54.164 0.300 1 1030 97 97 GLN CB C 34.751 0.300 1 1031 97 97 GLN CG C 33.312 0.300 1 1032 97 97 GLN N N 125.298 0.300 1 1033 97 97 GLN NE2 N 112.327 0.300 1 1034 98 98 ALA H H 8.335 0.030 1 1035 98 98 ALA HA H 4.874 0.030 1 1036 98 98 ALA HB H 1.398 0.030 1 1037 98 98 ALA C C 174.690 0.300 1 1038 98 98 ALA CA C 50.871 0.300 1 1039 98 98 ALA CB C 22.864 0.300 1 1040 98 98 ALA N N 124.895 0.300 1 1041 99 99 ARG H H 8.099 0.030 1 1042 99 99 ARG HA H 5.040 0.030 1 1043 99 99 ARG HB2 H 1.512 0.030 2 1044 99 99 ARG HB3 H 1.472 0.030 2 1045 99 99 ARG HD2 H 2.925 0.030 2 1046 99 99 ARG HD3 H 2.842 0.030 2 1047 99 99 ARG HG2 H 1.346 0.030 2 1048 99 99 ARG HG3 H 1.295 0.030 2 1049 99 99 ARG C C 174.468 0.300 1 1050 99 99 ARG CA C 54.450 0.300 1 1051 99 99 ARG CB C 34.473 0.300 1 1052 99 99 ARG CD C 44.075 0.300 1 1053 99 99 ARG CG C 25.878 0.300 1 1054 99 99 ARG N N 117.829 0.300 1 1055 100 100 ASN H H 8.701 0.030 1 1056 100 100 ASN HA H 5.207 0.030 1 1057 100 100 ASN HB2 H 3.432 0.030 2 1058 100 100 ASN HB3 H 2.531 0.030 2 1059 100 100 ASN HD21 H 8.080 0.030 2 1060 100 100 ASN HD22 H 6.622 0.030 2 1061 100 100 ASN C C 176.522 0.300 1 1062 100 100 ASN CA C 51.587 0.300 1 1063 100 100 ASN CB C 40.762 0.300 1 1064 100 100 ASN N N 120.901 0.300 1 1065 100 100 ASN ND2 N 110.496 0.300 1 1066 101 101 SER H H 8.963 0.030 1 1067 101 101 SER HA H 4.142 0.030 1 1068 101 101 SER HB2 H 3.945 0.030 1 1069 101 101 SER HB3 H 3.945 0.030 1 1070 101 101 SER C C 175.316 0.300 1 1071 101 101 SER CA C 61.872 0.300 1 1072 101 101 SER CB C 62.784 0.300 1 1073 101 101 SER N N 113.342 0.300 1 1074 102 102 LYS H H 8.177 0.030 1 1075 102 102 LYS HA H 4.350 0.030 1 1076 102 102 LYS HB2 H 1.771 0.030 2 1077 102 102 LYS HB3 H 1.693 0.030 2 1078 102 102 LYS HD2 H 1.572 0.030 1 1079 102 102 LYS HD3 H 1.572 0.030 1 1080 102 102 LYS HE2 H 2.965 0.030 2 1081 102 102 LYS HG2 H 1.227 0.030 2 1082 102 102 LYS HG3 H 1.278 0.030 2 1083 102 102 LYS C C 176.730 0.300 1 1084 102 102 LYS CA C 55.059 0.300 1 1085 102 102 LYS CB C 32.062 0.300 1 1086 102 102 LYS CD C 27.629 0.300 1 1087 102 102 LYS CE C 42.240 0.300 1 1088 102 102 LYS CG C 24.177 0.300 1 1089 102 102 LYS N N 119.633 0.300 1 1090 103 103 GLY H H 7.771 0.030 1 1091 103 103 GLY HA2 H 3.803 0.030 2 1092 103 103 GLY HA3 H 4.413 0.030 2 1093 103 103 GLY C C 171.054 0.300 1 1094 103 103 GLY CA C 45.286 0.300 1 1095 103 103 GLY N N 106.893 0.300 1 1096 104 104 MET H H 8.374 0.030 1 1097 104 104 MET HA H 4.804 0.030 1 1098 104 104 MET HB2 H 1.965 0.030 2 1099 104 104 MET HB3 H 2.092 0.030 2 1100 104 104 MET HE H 1.933 0.030 1 1101 104 104 MET HG2 H 2.545 0.030 2 1102 104 104 MET HG3 H 2.427 0.030 2 1103 104 104 MET C C 177.094 0.300 1 1104 104 104 MET CA C 54.988 0.300 1 1105 104 104 MET CB C 34.458 0.300 1 1106 104 104 MET CE C 17.149 0.300 1 1107 104 104 MET CG C 32.782 0.300 1 1108 104 104 MET N N 117.779 0.300 1 1109 105 105 GLY H H 8.615 0.030 1 1110 105 105 GLY HA2 H 3.775 0.030 2 1111 105 105 GLY HA3 H 4.525 0.030 2 1112 105 105 GLY C C 171.184 0.300 1 1113 105 105 GLY CA C 44.907 0.300 1 1114 105 105 GLY N N 107.682 0.300 1 1115 106 106 PRO HA H 4.527 0.030 1 1116 106 106 PRO HB2 H 1.653 0.030 2 1117 106 106 PRO HB3 H 2.281 0.030 2 1118 106 106 PRO HD2 H 3.482 0.030 2 1119 106 106 PRO HD3 H 3.028 0.030 2 1120 106 106 PRO HG2 H 1.753 0.030 2 1121 106 106 PRO HG3 H 1.274 0.030 2 1122 106 106 PRO C C 177.640 0.300 1 1123 106 106 PRO CA C 62.227 0.300 1 1124 106 106 PRO CB C 32.642 0.300 1 1125 106 106 PRO CD C 49.189 0.300 1 1126 106 106 PRO CG C 26.874 0.300 1 1127 107 107 MET H H 8.611 0.030 1 1128 107 107 MET HA H 4.640 0.030 1 1129 107 107 MET HB2 H 1.816 0.030 2 1130 107 107 MET HB3 H 1.771 0.030 2 1131 107 107 MET HE H 1.314 0.030 1 1132 107 107 MET HG2 H 2.142 0.030 2 1133 107 107 MET HG3 H 2.437 0.030 2 1134 107 107 MET C C 176.953 0.300 1 1135 107 107 MET CA C 55.017 0.300 1 1136 107 107 MET CB C 34.525 0.300 1 1137 107 107 MET CE C 17.257 0.300 1 1138 107 107 MET CG C 32.925 0.300 1 1139 107 107 MET N N 119.108 0.300 1 1140 108 108 SER H H 8.928 0.030 1 1141 108 108 SER HA H 4.219 0.030 1 1142 108 108 SER HB2 H 3.967 0.030 2 1143 108 108 SER HB3 H 4.433 0.030 2 1144 108 108 SER C C 174.024 0.300 1 1145 108 108 SER CA C 58.751 0.300 1 1146 108 108 SER CB C 64.917 0.300 1 1147 108 108 SER N N 117.004 0.300 1 1148 109 109 GLU H H 8.719 0.030 1 1149 109 109 GLU HA H 4.244 0.030 1 1150 109 109 GLU HB2 H 2.160 0.030 2 1151 109 109 GLU HB3 H 2.022 0.030 2 1152 109 109 GLU HG2 H 2.476 0.030 2 1153 109 109 GLU HG3 H 2.415 0.030 2 1154 109 109 GLU C C 177.680 0.300 1 1155 109 109 GLU CA C 56.517 0.300 1 1156 109 109 GLU CB C 29.919 0.300 1 1157 109 109 GLU CG C 36.383 0.300 1 1158 109 109 GLU N N 119.630 0.300 1 1159 110 110 ALA H H 8.970 0.030 1 1160 110 110 ALA HA H 4.841 0.030 1 1161 110 110 ALA HB H 1.540 0.030 1 1162 110 110 ALA C C 178.044 0.300 1 1163 110 110 ALA CA C 52.636 0.300 1 1164 110 110 ALA CB C 19.203 0.300 1 1165 110 110 ALA N N 126.010 0.300 1 1166 111 111 VAL H H 9.059 0.030 1 1167 111 111 VAL HA H 4.607 0.030 1 1168 111 111 VAL HB H 2.143 0.030 1 1169 111 111 VAL HG1 H 1.100 0.030 1 1170 111 111 VAL HG2 H 1.100 0.030 1 1171 111 111 VAL C C 174.791 0.300 1 1172 111 111 VAL CA C 60.993 0.300 1 1173 111 111 VAL CB C 34.856 0.300 1 1174 111 111 VAL CG1 C 21.280 0.300 1 1175 111 111 VAL CG2 C 21.280 0.300 1 1176 111 111 VAL N N 122.039 0.300 1 1177 112 112 GLN H H 8.870 0.030 1 1178 112 112 GLN HA H 5.153 0.030 1 1179 112 112 GLN HB2 H 2.062 0.030 2 1180 112 112 GLN HB3 H 1.989 0.030 2 1181 112 112 GLN HE21 H 7.117 0.030 2 1182 112 112 GLN HE22 H 6.871 0.030 2 1183 112 112 GLN HG2 H 1.917 0.030 2 1184 112 112 GLN HG3 H 1.842 0.030 2 1185 112 112 GLN C C 175.256 0.300 1 1186 112 112 GLN CA C 54.370 0.300 1 1187 112 112 GLN CB C 31.334 0.300 1 1188 112 112 GLN CG C 34.261 0.300 1 1189 112 112 GLN N N 126.098 0.300 1 1190 112 112 GLN NE2 N 110.339 0.300 1 1191 113 113 PHE H H 9.393 0.030 1 1192 113 113 PHE HA H 4.551 0.030 1 1193 113 113 PHE HB2 H 2.754 0.030 2 1194 113 113 PHE HB3 H 2.936 0.030 2 1195 113 113 PHE HD1 H 7.009 0.030 1 1196 113 113 PHE HD2 H 7.009 0.030 1 1197 113 113 PHE HE1 H 7.158 0.030 1 1198 113 113 PHE HE2 H 7.158 0.030 1 1199 113 113 PHE HZ H 7.330 0.030 1 1200 113 113 PHE C C 172.165 0.300 1 1201 113 113 PHE CA C 58.428 0.300 1 1202 113 113 PHE CB C 43.869 0.300 1 1203 113 113 PHE CD1 C 131.419 0.300 1 1204 113 113 PHE CD2 C 131.419 0.300 1 1205 113 113 PHE CE1 C 131.388 0.300 1 1206 113 113 PHE CE2 C 131.388 0.300 1 1207 113 113 PHE CZ C 129.802 0.300 1 1208 113 113 PHE N N 127.680 0.300 1 1209 114 114 ARG H H 7.599 0.030 1 1210 114 114 ARG HA H 5.039 0.030 1 1211 114 114 ARG HB2 H 1.438 0.030 2 1212 114 114 ARG HB3 H 1.325 0.030 2 1213 114 114 ARG HD2 H 3.020 0.030 2 1214 114 114 ARG HD3 H 2.992 0.030 2 1215 114 114 ARG HE H 6.851 0.030 1 1216 114 114 ARG HG2 H 1.611 0.030 2 1217 114 114 ARG HG3 H 0.839 0.030 2 1218 114 114 ARG C C 174.953 0.300 1 1219 114 114 ARG CA C 53.781 0.300 1 1220 114 114 ARG CB C 31.620 0.300 1 1221 114 114 ARG CD C 43.405 0.300 1 1222 114 114 ARG CG C 28.523 0.300 1 1223 114 114 ARG N N 129.227 0.300 1 1224 114 114 ARG NE N 85.455 0.300 1 1225 115 115 THR H H 8.347 0.030 1 1226 115 115 THR HA H 4.219 0.030 1 1227 115 115 THR HB H 4.580 0.030 1 1228 115 115 THR HG2 H 1.502 0.030 1 1229 115 115 THR C C 172.422 0.300 1 1230 115 115 THR CA C 60.027 0.300 1 1231 115 115 THR CB C 68.008 0.300 1 1232 115 115 THR CG2 C 24.387 0.300 1 1233 115 115 THR N N 117.101 0.300 1 1234 116 116 PRO HA H 4.467 0.030 1 1235 116 116 PRO HB2 H 1.991 0.030 2 1236 116 116 PRO HB3 H 2.407 0.030 2 1237 116 116 PRO HD2 H 3.690 0.030 2 1238 116 116 PRO HD3 H 3.803 0.030 2 1239 116 116 PRO HG2 H 2.126 0.030 2 1240 116 116 PRO HG3 H 2.028 0.030 2 1241 116 116 PRO C C 175.640 0.300 1 1242 116 116 PRO CA C 62.753 0.300 1 1243 116 116 PRO CB C 32.855 0.300 1 1244 116 116 PRO CD C 50.713 0.300 1 1245 116 116 PRO CG C 27.747 0.300 1 1246 117 117 LYS H H 8.001 0.030 1 1247 117 117 LYS HA H 4.217 0.030 1 1248 117 117 LYS HB2 H 1.646 0.030 2 1249 117 117 LYS HB3 H 1.841 0.030 2 1250 117 117 LYS HD2 H 1.642 0.030 2 1251 117 117 LYS HE2 H 2.981 0.030 2 1252 117 117 LYS HG2 H 1.472 0.030 2 1253 117 117 LYS HG3 H 1.359 0.030 2 1254 117 117 LYS C C 176.852 0.300 1 1255 117 117 LYS CA C 56.458 0.300 1 1256 117 117 LYS CB C 34.103 0.300 1 1257 117 117 LYS CD C 29.434 0.300 1 1258 117 117 LYS CE C 42.103 0.300 1 1259 117 117 LYS CG C 25.526 0.300 1 1260 117 117 LYS N N 116.688 0.300 1 1261 118 118 ALA H H 8.477 0.030 1 1262 118 118 ALA HA H 4.233 0.030 1 1263 118 118 ALA HB H 1.385 0.030 1 1264 118 118 ALA C C 177.599 0.300 1 1265 118 118 ALA CA C 52.619 0.300 1 1266 118 118 ALA CB C 19.478 0.300 1 1267 118 118 ALA N N 122.731 0.300 1 1268 119 119 SER H H 8.275 0.030 1 1269 119 119 SER HA H 4.469 0.030 1 1270 119 119 SER HB2 H 3.888 0.030 2 1271 119 119 SER HB3 H 3.852 0.030 2 1272 119 119 SER C C 174.549 0.300 1 1273 119 119 SER CA C 58.155 0.300 1 1274 119 119 SER CB C 64.164 0.300 1 1275 119 119 SER N N 114.969 0.300 1 1276 120 120 GLY H H 8.211 0.030 1 1277 120 120 GLY HA2 H 4.144 0.030 1 1278 120 120 GLY HA3 H 4.144 0.030 1 1279 120 120 GLY C C 171.773 0.300 1 1280 120 120 GLY CA C 44.675 0.300 1 1281 120 120 GLY N N 110.654 0.300 1 1282 121 121 PRO HA H 4.487 0.030 1 1283 121 121 PRO HB2 H 2.323 0.030 2 1284 121 121 PRO HB3 H 2.003 0.030 2 1285 121 121 PRO HD2 H 3.643 0.030 1 1286 121 121 PRO HD3 H 3.643 0.030 1 1287 121 121 PRO HG2 H 2.031 0.030 1 1288 121 121 PRO HG3 H 2.031 0.030 1 1289 121 121 PRO CA C 63.304 0.300 1 1290 121 121 PRO CB C 32.271 0.300 1 1291 121 121 PRO CD C 49.814 0.300 1 1292 121 121 PRO CG C 27.183 0.300 1 stop_ save_