data_10104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The forkhead associated (FHA) domain like structure from mouse polynucleotide kinase 3'-phosphatase ; _BMRB_accession_number 10104 _BMRB_flat_file_name bmr10104.str _Entry_type original _Submission_date 2007-02-13 _Accession_date 2007-02-13 _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 Koshiba S. . . 3 Kigawa T. . . 4 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" 674 "13C chemical shifts" 502 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2008-08-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The forkhead associated (FHA) domain like structure from mouse polynucleotide kinase 3'-phosphatase ; _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 Koshiba S. . . 3 Kigawa T. . . 4 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 'polynucleotide kinase 3'-phosphatase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'polynucleotide kinase 3'-phosphatase' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'polynucleotide kinase 3'-phosphatase' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GSSGSSGMSQLGSRGRLWLQ SPTGGPPPIFLPSDGQALVL GRGPLTQVTDRKCSRNQVEL IADPESRTVAVKQLGVNPST VGVQELKPGLSGSLSLGDVL YLVNGLYPLTLRWSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 SER 10 GLN 11 LEU 12 GLY 13 SER 14 ARG 15 GLY 16 ARG 17 LEU 18 TRP 19 LEU 20 GLN 21 SER 22 PRO 23 THR 24 GLY 25 GLY 26 PRO 27 PRO 28 PRO 29 ILE 30 PHE 31 LEU 32 PRO 33 SER 34 ASP 35 GLY 36 GLN 37 ALA 38 LEU 39 VAL 40 LEU 41 GLY 42 ARG 43 GLY 44 PRO 45 LEU 46 THR 47 GLN 48 VAL 49 THR 50 ASP 51 ARG 52 LYS 53 CYS 54 SER 55 ARG 56 ASN 57 GLN 58 VAL 59 GLU 60 LEU 61 ILE 62 ALA 63 ASP 64 PRO 65 GLU 66 SER 67 ARG 68 THR 69 VAL 70 ALA 71 VAL 72 LYS 73 GLN 74 LEU 75 GLY 76 VAL 77 ASN 78 PRO 79 SER 80 THR 81 VAL 82 GLY 83 VAL 84 GLN 85 GLU 86 LEU 87 LYS 88 PRO 89 GLY 90 LEU 91 SER 92 GLY 93 SER 94 LEU 95 SER 96 LEU 97 GLY 98 ASP 99 VAL 100 LEU 101 TYR 102 LEU 103 VAL 104 ASN 105 GLY 106 LEU 107 TYR 108 PRO 109 LEU 110 THR 111 LEU 112 ARG 113 TRP 114 SER 115 GLY 116 PRO 117 SER 118 SER 119 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-26 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 1UJX "The Forkhead Associated (Fha) Domain Like Structure From Mouse Polynucleotide Kinase 3'-Phosphatase" 100.00 119 100.00 100.00 2.00e-74 PDB 1YJ5 "Molecular Architecture Of Mammalian Polynucleotide Kinase, A Dna Repair Enzyme" 89.92 143 98.13 98.13 4.55e-66 PDB 1YJM "Crystal Structure Of The Fha Domain Of Mouse Polynucleotide Kinase In Complex With An Xrcc4-Derived Phosphopeptide" 89.92 110 98.13 98.13 3.49e-66 DBJ BAE43066 "unnamed protein product [Mus musculus]" 89.92 486 98.13 98.13 4.68e-63 GB AAF36487 "polynucleotide kinase 3'-phosphatase [Mus musculus]" 89.92 494 99.07 99.07 1.16e-63 GB AAH57659 "Polynucleotide kinase 3'- phosphatase [Mus musculus]" 89.92 522 98.13 98.13 7.86e-63 GB EDL22761 "polynucleotide kinase 3'- phosphatase, isoform CRA_b [Mus musculus]" 89.92 522 99.07 99.07 2.21e-63 GB EDL22763 "polynucleotide kinase 3'- phosphatase, isoform CRA_d, partial [Mus musculus]" 89.92 531 99.07 99.07 2.75e-63 REF NP_001277693 "bifunctional polynucleotide phosphatase/kinase isoform a [Mus musculus]" 89.92 522 99.07 99.07 2.21e-63 REF NP_001277695 "bifunctional polynucleotide phosphatase/kinase isoform b [Mus musculus]" 89.92 486 99.07 99.07 1.01e-63 REF NP_067524 "bifunctional polynucleotide phosphatase/kinase isoform a [Mus musculus]" 89.92 522 99.07 99.07 2.21e-63 REF XP_006541101 "PREDICTED: bifunctional polynucleotide phosphatase/kinase isoform X1 [Mus musculus]" 89.92 608 99.07 99.07 1.15e-62 REF XP_006541102 "PREDICTED: bifunctional polynucleotide phosphatase/kinase isoform X2 [Mus musculus]" 89.92 636 99.07 99.07 1.15e-62 SP Q9JLV6 "RecName: Full=Bifunctional polynucleotide phosphatase/kinase; AltName: Full=DNA 5'-kinase/3'-phosphatase; AltName: Full=Polynuc" 89.92 522 98.13 98.13 7.86e-63 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 mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P030107-24 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.16 mM '[U-13C; U-15N]' phosphate 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . 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 Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.851 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 6.0 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_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-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 'polynucleotide kinase 3'-phosphatase' _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 3.925 0.030 1 2 1 1 GLY HA3 H 3.925 0.030 1 3 1 1 GLY CA C 43.521 0.300 1 4 2 2 SER HA H 4.590 0.030 1 5 2 2 SER HB2 H 3.939 0.030 1 6 2 2 SER HB3 H 3.939 0.030 1 7 2 2 SER C C 174.772 0.300 1 8 2 2 SER CA C 58.350 0.300 1 9 2 2 SER CB C 64.008 0.300 1 10 3 3 SER H H 8.588 0.030 1 11 3 3 SER HA H 4.521 0.030 1 12 3 3 SER HB2 H 3.912 0.030 1 13 3 3 SER HB3 H 3.912 0.030 1 14 3 3 SER C C 175.087 0.300 1 15 3 3 SER CA C 58.631 0.300 1 16 3 3 SER CB C 63.862 0.300 1 17 3 3 SER N N 118.156 0.300 1 18 4 4 GLY H H 8.480 0.030 1 19 4 4 GLY HA2 H 4.041 0.030 1 20 4 4 GLY HA3 H 4.041 0.030 1 21 4 4 GLY C C 174.432 0.300 1 22 4 4 GLY CA C 45.468 0.300 1 23 4 4 GLY N N 110.943 0.300 1 24 5 5 SER H H 8.291 0.030 1 25 5 5 SER HA H 4.541 0.030 1 26 5 5 SER HB2 H 3.912 0.030 1 27 5 5 SER HB3 H 3.912 0.030 1 28 5 5 SER C C 174.978 0.300 1 29 5 5 SER CA C 58.420 0.300 1 30 5 5 SER CB C 63.820 0.300 1 31 5 5 SER N N 115.818 0.300 1 32 6 6 SER H H 8.452 0.030 1 33 6 6 SER HA H 4.527 0.030 1 34 6 6 SER HB2 H 3.952 0.030 1 35 6 6 SER HB3 H 3.952 0.030 1 36 6 6 SER C C 175.208 0.300 1 37 6 6 SER CA C 58.772 0.300 1 38 6 6 SER CB C 63.802 0.300 1 39 6 6 SER N N 117.921 0.300 1 40 7 7 GLY H H 8.438 0.030 1 41 7 7 GLY HA2 H 3.991 0.030 1 42 7 7 GLY HA3 H 3.991 0.030 1 43 7 7 GLY C C 174.407 0.300 1 44 7 7 GLY CA C 45.536 0.300 1 45 7 7 GLY N N 110.670 0.300 1 46 8 8 MET H H 8.196 0.030 1 47 8 8 MET HA H 4.511 0.030 1 48 8 8 MET HB2 H 2.111 0.030 2 49 8 8 MET HB3 H 2.016 0.030 2 50 8 8 MET HG2 H 2.607 0.030 2 51 8 8 MET HG3 H 2.530 0.030 2 52 8 8 MET HE H 2.075 0.030 1 53 8 8 MET C C 176.663 0.300 1 54 8 8 MET CA C 55.685 0.300 1 55 8 8 MET CB C 32.907 0.300 1 56 8 8 MET CG C 32.037 0.300 1 57 8 8 MET CE C 17.029 0.300 1 58 8 8 MET N N 119.748 0.300 1 59 9 9 SER H H 8.351 0.030 1 60 9 9 SER HA H 4.423 0.030 1 61 9 9 SER HB2 H 3.898 0.030 1 62 9 9 SER HB3 H 3.898 0.030 1 63 9 9 SER C C 174.796 0.300 1 64 9 9 SER CA C 58.754 0.300 1 65 9 9 SER CB C 63.603 0.300 1 66 9 9 SER N N 116.919 0.300 1 67 10 10 GLN H H 8.458 0.030 1 68 10 10 GLN HA H 4.366 0.030 1 69 10 10 GLN HB2 H 2.151 0.030 2 70 10 10 GLN HB3 H 1.978 0.030 2 71 10 10 GLN HG2 H 2.364 0.030 1 72 10 10 GLN HG3 H 2.364 0.030 1 73 10 10 GLN HE21 H 6.852 0.030 2 74 10 10 GLN HE22 H 7.508 0.030 2 75 10 10 GLN C C 176.275 0.300 1 76 10 10 GLN CA C 55.983 0.300 1 77 10 10 GLN CB C 29.193 0.300 1 78 10 10 GLN CG C 33.856 0.300 1 79 10 10 GLN N N 122.109 0.300 1 80 10 10 GLN NE2 N 112.431 0.300 1 81 11 11 LEU H H 8.246 0.030 1 82 11 11 LEU HA H 4.295 0.030 1 83 11 11 LEU HB2 H 1.674 0.030 2 84 11 11 LEU HB3 H 1.589 0.030 2 85 11 11 LEU HG H 1.615 0.030 1 86 11 11 LEU HD1 H 0.908 0.030 1 87 11 11 LEU HD2 H 0.852 0.030 1 88 11 11 LEU C C 178.179 0.300 1 89 11 11 LEU CA C 55.829 0.300 1 90 11 11 LEU CB C 42.318 0.300 1 91 11 11 LEU CG C 26.927 0.300 1 92 11 11 LEU CD1 C 25.110 0.300 2 93 11 11 LEU CD2 C 23.478 0.300 2 94 11 11 LEU N N 122.742 0.300 1 95 12 12 GLY H H 8.423 0.030 1 96 12 12 GLY HA2 H 3.992 0.030 1 97 12 12 GLY HA3 H 3.992 0.030 1 98 12 12 GLY C C 174.565 0.300 1 99 12 12 GLY CA C 45.561 0.300 1 100 12 12 GLY N N 109.190 0.300 1 101 13 13 SER H H 8.198 0.030 1 102 13 13 SER HA H 4.484 0.030 1 103 13 13 SER HB2 H 3.965 0.030 2 104 13 13 SER HB3 H 3.901 0.030 2 105 13 13 SER C C 174.832 0.300 1 106 13 13 SER CA C 58.843 0.300 1 107 13 13 SER CB C 63.861 0.300 1 108 13 13 SER N N 115.246 0.300 1 109 14 14 ARG H H 8.333 0.030 1 110 14 14 ARG HA H 4.531 0.030 1 111 14 14 ARG HB2 H 1.903 0.030 2 112 14 14 ARG HB3 H 2.051 0.030 2 113 14 14 ARG HG2 H 1.799 0.030 2 114 14 14 ARG HG3 H 1.762 0.030 2 115 14 14 ARG HD2 H 3.265 0.030 1 116 14 14 ARG HD3 H 3.265 0.030 1 117 14 14 ARG C C 176.603 0.300 1 118 14 14 ARG CA C 56.211 0.300 1 119 14 14 ARG CB C 31.270 0.300 1 120 14 14 ARG CG C 27.240 0.300 1 121 14 14 ARG CD C 43.600 0.300 1 122 14 14 ARG N N 121.703 0.300 1 123 15 15 GLY H H 8.253 0.030 1 124 15 15 GLY HA2 H 3.765 0.030 2 125 15 15 GLY HA3 H 3.718 0.030 2 126 15 15 GLY C C 172.406 0.300 1 127 15 15 GLY CA C 44.958 0.300 1 128 15 15 GLY N N 108.330 0.300 1 129 16 16 ARG H H 7.999 0.030 1 130 16 16 ARG HA H 4.693 0.030 1 131 16 16 ARG HB2 H 1.724 0.030 2 132 16 16 ARG HB3 H 2.003 0.030 2 133 16 16 ARG HG2 H 1.586 0.030 1 134 16 16 ARG HG3 H 1.586 0.030 1 135 16 16 ARG HD2 H 2.958 0.030 1 136 16 16 ARG HD3 H 2.958 0.030 1 137 16 16 ARG HE H 6.929 0.030 1 138 16 16 ARG C C 174.953 0.300 1 139 16 16 ARG CA C 54.895 0.300 1 140 16 16 ARG CB C 34.542 0.300 1 141 16 16 ARG CG C 26.413 0.300 1 142 16 16 ARG CD C 43.566 0.300 1 143 16 16 ARG N N 117.507 0.300 1 144 16 16 ARG NE N 83.635 0.300 1 145 17 17 LEU H H 9.067 0.030 1 146 17 17 LEU HA H 5.497 0.030 1 147 17 17 LEU HB2 H 1.855 0.030 2 148 17 17 LEU HB3 H 1.424 0.030 2 149 17 17 LEU HG H 2.081 0.030 1 150 17 17 LEU HD1 H 0.896 0.030 1 151 17 17 LEU HD2 H 1.026 0.030 1 152 17 17 LEU C C 176.202 0.300 1 153 17 17 LEU CA C 53.750 0.300 1 154 17 17 LEU CB C 44.442 0.300 1 155 17 17 LEU CG C 27.184 0.300 1 156 17 17 LEU CD1 C 27.159 0.300 2 157 17 17 LEU CD2 C 24.710 0.300 2 158 17 17 LEU N N 123.352 0.300 1 159 18 18 TRP H H 8.849 0.030 1 160 18 18 TRP HA H 5.199 0.030 1 161 18 18 TRP HB2 H 2.114 0.030 2 162 18 18 TRP HB3 H 2.646 0.030 2 163 18 18 TRP HD1 H 6.875 0.030 1 164 18 18 TRP HE1 H 9.658 0.030 1 165 18 18 TRP HE3 H 6.927 0.030 1 166 18 18 TRP HZ2 H 7.353 0.030 1 167 18 18 TRP HZ3 H 6.823 0.030 1 168 18 18 TRP HH2 H 7.079 0.030 1 169 18 18 TRP C C 172.844 0.300 1 170 18 18 TRP CA C 54.488 0.300 1 171 18 18 TRP CB C 31.042 0.300 1 172 18 18 TRP CD1 C 127.642 0.300 1 173 18 18 TRP CE3 C 119.777 0.300 1 174 18 18 TRP CZ2 C 114.662 0.300 1 175 18 18 TRP CZ3 C 120.662 0.300 1 176 18 18 TRP CH2 C 123.854 0.300 1 177 18 18 TRP N N 118.295 0.300 1 178 18 18 TRP NE1 N 130.351 0.300 1 179 19 19 LEU H H 9.023 0.030 1 180 19 19 LEU HA H 4.901 0.030 1 181 19 19 LEU HB2 H 1.259 0.030 2 182 19 19 LEU HB3 H 1.778 0.030 2 183 19 19 LEU HG H 1.404 0.030 1 184 19 19 LEU HD1 H 0.531 0.030 1 185 19 19 LEU HD2 H 0.710 0.030 1 186 19 19 LEU C C 175.827 0.300 1 187 19 19 LEU CA C 52.436 0.300 1 188 19 19 LEU CB C 44.411 0.300 1 189 19 19 LEU CG C 26.215 0.300 1 190 19 19 LEU CD1 C 22.614 0.300 2 191 19 19 LEU CD2 C 27.042 0.300 2 192 19 19 LEU N N 117.168 0.300 1 193 20 20 GLN H H 9.376 0.030 1 194 20 20 GLN HA H 4.809 0.030 1 195 20 20 GLN HB2 H 1.576 0.030 2 196 20 20 GLN HB3 H 1.819 0.030 2 197 20 20 GLN HG2 H 2.665 0.030 2 198 20 20 GLN HG3 H 2.624 0.030 2 199 20 20 GLN HE21 H 7.804 0.030 2 200 20 20 GLN HE22 H 6.952 0.030 2 201 20 20 GLN C C 175.825 0.300 1 202 20 20 GLN CA C 54.552 0.300 1 203 20 20 GLN CB C 31.806 0.300 1 204 20 20 GLN CG C 33.252 0.300 1 205 20 20 GLN N N 127.638 0.300 1 206 20 20 GLN NE2 N 112.149 0.300 1 207 21 21 SER H H 9.492 0.030 1 208 21 21 SER HA H 5.113 0.030 1 209 21 21 SER HB2 H 3.952 0.030 2 210 21 21 SER HB3 H 4.054 0.030 2 211 21 21 SER C C 171.372 0.300 1 212 21 21 SER CA C 58.713 0.300 1 213 21 21 SER CB C 62.813 0.300 1 214 21 21 SER N N 127.920 0.300 1 215 22 22 PRO HA H 4.560 0.030 1 216 22 22 PRO HB2 H 1.931 0.030 2 217 22 22 PRO HB3 H 2.449 0.030 2 218 22 22 PRO HG2 H 2.163 0.030 2 219 22 22 PRO HG3 H 2.010 0.030 2 220 22 22 PRO HD2 H 3.745 0.030 2 221 22 22 PRO HD3 H 4.194 0.030 2 222 22 22 PRO C C 175.426 0.300 1 223 22 22 PRO CA C 62.735 0.300 1 224 22 22 PRO CB C 32.411 0.300 1 225 22 22 PRO CG C 28.134 0.300 1 226 22 22 PRO CD C 50.842 0.300 1 227 23 23 THR H H 8.320 0.030 1 228 23 23 THR HA H 3.992 0.030 1 229 23 23 THR HB H 4.020 0.030 1 230 23 23 THR HG2 H 1.290 0.030 1 231 23 23 THR C C 175.426 0.300 1 232 23 23 THR CA C 65.010 0.300 1 233 23 23 THR CB C 69.045 0.300 1 234 23 23 THR CG2 C 21.801 0.300 1 235 23 23 THR N N 116.949 0.300 1 236 24 24 GLY H H 9.058 0.030 1 237 24 24 GLY HA2 H 4.367 0.030 2 238 24 24 GLY HA3 H 3.769 0.030 2 239 24 24 GLY C C 174.856 0.300 1 240 24 24 GLY CA C 45.117 0.300 1 241 24 24 GLY N N 117.059 0.300 1 242 25 25 GLY H H 8.446 0.030 1 243 25 25 GLY HA2 H 4.435 0.030 2 244 25 25 GLY HA3 H 3.899 0.030 2 245 25 25 GLY C C 171.056 0.300 1 246 25 25 GLY CA C 44.412 0.300 1 247 25 25 GLY N N 109.652 0.300 1 248 26 26 PRO HA H 4.643 0.030 1 249 26 26 PRO HB2 H 2.239 0.030 2 250 26 26 PRO HB3 H 2.140 0.030 2 251 26 26 PRO HG2 H 2.029 0.030 2 252 26 26 PRO HG3 H 1.891 0.030 2 253 26 26 PRO HD2 H 3.718 0.030 2 254 26 26 PRO HD3 H 3.446 0.030 2 255 26 26 PRO CA C 62.170 0.300 1 256 26 26 PRO CB C 31.329 0.300 1 257 26 26 PRO CG C 26.859 0.300 1 258 26 26 PRO CD C 49.848 0.300 1 259 27 27 PRO HA H 4.747 0.030 1 260 27 27 PRO HB2 H 2.470 0.030 2 261 27 27 PRO HB3 H 1.957 0.030 2 262 27 27 PRO HG2 H 2.028 0.030 1 263 27 27 PRO HG3 H 2.028 0.030 1 264 27 27 PRO HD2 H 3.799 0.030 2 265 27 27 PRO HD3 H 3.689 0.030 2 266 27 27 PRO CA C 61.708 0.300 1 267 27 27 PRO CB C 30.535 0.300 1 268 27 27 PRO CG C 27.190 0.300 1 269 27 27 PRO CD C 50.578 0.300 1 270 28 28 PRO HA H 4.300 0.030 1 271 28 28 PRO HB2 H 1.196 0.030 2 272 28 28 PRO HB3 H 1.546 0.030 2 273 28 28 PRO HG2 H 1.648 0.030 2 274 28 28 PRO HG3 H 1.614 0.030 2 275 28 28 PRO HD2 H 3.791 0.030 2 276 28 28 PRO HD3 H 3.502 0.030 2 277 28 28 PRO C C 175.498 0.300 1 278 28 28 PRO CA C 64.178 0.300 1 279 28 28 PRO CB C 33.397 0.300 1 280 28 28 PRO CG C 27.127 0.300 1 281 28 28 PRO CD C 50.450 0.300 1 282 29 29 ILE H H 7.908 0.030 1 283 29 29 ILE HA H 4.306 0.030 1 284 29 29 ILE HB H 1.697 0.030 1 285 29 29 ILE HG12 H 0.920 0.030 2 286 29 29 ILE HG13 H 1.994 0.030 2 287 29 29 ILE HG2 H 0.849 0.030 1 288 29 29 ILE HD1 H 0.789 0.030 1 289 29 29 ILE C C 175.815 0.300 1 290 29 29 ILE CA C 60.244 0.300 1 291 29 29 ILE CB C 40.953 0.300 1 292 29 29 ILE CG1 C 27.420 0.300 1 293 29 29 ILE CG2 C 17.475 0.300 1 294 29 29 ILE CD1 C 14.506 0.300 1 295 29 29 ILE N N 124.007 0.300 1 296 30 30 PHE H H 8.917 0.030 1 297 30 30 PHE HA H 4.601 0.030 1 298 30 30 PHE HB2 H 2.901 0.030 2 299 30 30 PHE HB3 H 2.969 0.030 2 300 30 30 PHE HD1 H 7.104 0.030 1 301 30 30 PHE HD2 H 7.104 0.030 1 302 30 30 PHE HE1 H 6.813 0.030 1 303 30 30 PHE HE2 H 6.813 0.030 1 304 30 30 PHE HZ H 6.623 0.030 1 305 30 30 PHE C C 175.863 0.300 1 306 30 30 PHE CA C 59.089 0.300 1 307 30 30 PHE CB C 39.717 0.300 1 308 30 30 PHE CD1 C 131.239 0.300 1 309 30 30 PHE CD2 C 131.239 0.300 1 310 30 30 PHE CE1 C 131.046 0.300 1 311 30 30 PHE CE2 C 131.046 0.300 1 312 30 30 PHE CZ C 129.277 0.300 1 313 30 30 PHE N N 126.586 0.300 1 314 31 31 LEU H H 8.425 0.030 1 315 31 31 LEU HA H 4.797 0.030 1 316 31 31 LEU HB2 H 1.727 0.030 2 317 31 31 LEU HB3 H 1.531 0.030 2 318 31 31 LEU HG H 1.664 0.030 1 319 31 31 LEU HD1 H 0.819 0.030 1 320 31 31 LEU HD2 H 0.794 0.030 1 321 31 31 LEU C C 175.475 0.300 1 322 31 31 LEU CA C 51.685 0.300 1 323 31 31 LEU CB C 40.232 0.300 1 324 31 31 LEU CG C 28.268 0.300 1 325 31 31 LEU CD1 C 26.607 0.300 2 326 31 31 LEU CD2 C 24.348 0.300 2 327 31 31 LEU N N 123.071 0.300 1 328 32 32 PRO HA H 4.594 0.030 1 329 32 32 PRO HB2 H 2.196 0.030 2 330 32 32 PRO HB3 H 2.617 0.030 2 331 32 32 PRO HG2 H 2.090 0.030 1 332 32 32 PRO HG3 H 2.090 0.030 1 333 32 32 PRO HD2 H 3.817 0.030 2 334 32 32 PRO HD3 H 3.970 0.030 2 335 32 32 PRO C C 178.042 0.300 1 336 32 32 PRO CA C 63.495 0.300 1 337 32 32 PRO CB C 33.139 0.300 1 338 32 32 PRO CG C 27.389 0.300 1 339 32 32 PRO CD C 51.120 0.300 1 340 33 33 SER H H 9.024 0.030 1 341 33 33 SER HA H 4.705 0.030 1 342 33 33 SER HB2 H 4.043 0.030 2 343 33 33 SER HB3 H 4.090 0.030 2 344 33 33 SER C C 173.813 0.300 1 345 33 33 SER CA C 59.106 0.300 1 346 33 33 SER CB C 64.484 0.300 1 347 33 33 SER N N 118.342 0.300 1 348 34 34 ASP H H 8.417 0.030 1 349 34 34 ASP HA H 4.686 0.030 1 350 34 34 ASP HB2 H 3.015 0.030 2 351 34 34 ASP HB3 H 2.714 0.030 2 352 34 34 ASP C C 176.978 0.300 1 353 34 34 ASP CA C 53.679 0.300 1 354 34 34 ASP CB C 40.789 0.300 1 355 34 34 ASP N N 118.914 0.300 1 356 35 35 GLY H H 8.777 0.030 1 357 35 35 GLY HA2 H 3.739 0.030 2 358 35 35 GLY HA3 H 4.201 0.030 2 359 35 35 GLY C C 174.189 0.300 1 360 35 35 GLY CA C 45.539 0.300 1 361 35 35 GLY N N 108.370 0.300 1 362 36 36 GLN H H 7.536 0.030 1 363 36 36 GLN HA H 4.206 0.030 1 364 36 36 GLN HB2 H 2.056 0.030 2 365 36 36 GLN HB3 H 2.101 0.030 2 366 36 36 GLN HG2 H 2.365 0.030 2 367 36 36 GLN HG3 H 2.490 0.030 2 368 36 36 GLN HE21 H 8.077 0.030 2 369 36 36 GLN HE22 H 6.928 0.030 2 370 36 36 GLN C C 174.892 0.300 1 371 36 36 GLN CA C 56.174 0.300 1 372 36 36 GLN CB C 29.912 0.300 1 373 36 36 GLN CG C 34.561 0.300 1 374 36 36 GLN N N 118.549 0.300 1 375 36 36 GLN NE2 N 114.054 0.300 1 376 37 37 ALA H H 8.430 0.030 1 377 37 37 ALA HA H 4.730 0.030 1 378 37 37 ALA HB H 1.242 0.030 1 379 37 37 ALA C C 177.694 0.300 1 380 37 37 ALA CA C 51.742 0.300 1 381 37 37 ALA CB C 20.110 0.300 1 382 37 37 ALA N N 124.364 0.300 1 383 38 38 LEU H H 9.072 0.030 1 384 38 38 LEU HA H 4.742 0.030 1 385 38 38 LEU HB2 H 1.242 0.030 2 386 38 38 LEU HB3 H 1.800 0.030 2 387 38 38 LEU HG H 1.356 0.030 1 388 38 38 LEU HD1 H 1.026 0.030 1 389 38 38 LEU HD2 H 0.873 0.030 1 390 38 38 LEU C C 174.941 0.300 1 391 38 38 LEU CA C 53.847 0.300 1 392 38 38 LEU CB C 45.977 0.300 1 393 38 38 LEU CG C 27.561 0.300 1 394 38 38 LEU CD1 C 23.396 0.300 2 395 38 38 LEU CD2 C 27.092 0.300 2 396 38 38 LEU N N 123.782 0.300 1 397 39 39 VAL H H 8.749 0.030 1 398 39 39 VAL HA H 4.984 0.030 1 399 39 39 VAL HB H 1.959 0.030 1 400 39 39 VAL HG1 H 0.903 0.030 1 401 39 39 VAL HG2 H 0.934 0.030 1 402 39 39 VAL C C 175.656 0.300 1 403 39 39 VAL CA C 61.433 0.300 1 404 39 39 VAL CB C 32.407 0.300 1 405 39 39 VAL CG1 C 21.425 0.300 2 406 39 39 VAL CG2 C 21.761 0.300 2 407 39 39 VAL N N 128.722 0.300 1 408 40 40 LEU H H 8.601 0.030 1 409 40 40 LEU HA H 5.074 0.030 1 410 40 40 LEU HB2 H 1.438 0.030 2 411 40 40 LEU HB3 H 1.223 0.030 2 412 40 40 LEU HG H 1.470 0.030 1 413 40 40 LEU HD1 H 0.692 0.030 1 414 40 40 LEU HD2 H 0.854 0.030 1 415 40 40 LEU C C 176.918 0.300 1 416 40 40 LEU CA C 52.288 0.300 1 417 40 40 LEU CB C 47.340 0.300 1 418 40 40 LEU CG C 26.713 0.300 1 419 40 40 LEU CD1 C 26.526 0.300 2 420 40 40 LEU CD2 C 24.324 0.300 2 421 40 40 LEU N N 123.266 0.300 1 422 41 41 GLY H H 7.473 0.030 1 423 41 41 GLY HA2 H 3.445 0.030 2 424 41 41 GLY HA3 H 4.463 0.030 2 425 41 41 GLY C C 171.618 0.300 1 426 41 41 GLY CA C 46.583 0.300 1 427 41 41 GLY N N 107.639 0.300 1 428 42 42 ARG H H 8.195 0.030 1 429 42 42 ARG HA H 4.031 0.030 1 430 42 42 ARG HB2 H 1.369 0.030 2 431 42 42 ARG HB3 H 1.424 0.030 2 432 42 42 ARG HG2 H 1.306 0.030 2 433 42 42 ARG HG3 H 1.397 0.030 2 434 42 42 ARG HD2 H 2.898 0.030 2 435 42 42 ARG HD3 H 3.192 0.030 2 436 42 42 ARG HE H 7.053 0.030 1 437 42 42 ARG C C 174.784 0.300 1 438 42 42 ARG CA C 56.689 0.300 1 439 42 42 ARG CB C 31.018 0.300 1 440 42 42 ARG CG C 26.892 0.300 1 441 42 42 ARG CD C 43.604 0.300 1 442 42 42 ARG N N 129.099 0.300 1 443 42 42 ARG NE N 82.835 0.300 1 444 43 43 GLY H H 8.142 0.030 1 445 43 43 GLY HA2 H 4.741 0.030 2 446 43 43 GLY HA3 H 3.862 0.030 2 447 43 43 GLY C C 172.343 0.300 1 448 43 43 GLY CA C 45.019 0.300 1 449 43 43 GLY N N 114.763 0.300 1 450 44 44 PRO HA H 4.376 0.030 1 451 44 44 PRO HB2 H 2.057 0.030 2 452 44 44 PRO HB3 H 2.335 0.030 2 453 44 44 PRO HG2 H 2.050 0.030 1 454 44 44 PRO HG3 H 2.050 0.030 1 455 44 44 PRO HD2 H 3.827 0.030 2 456 44 44 PRO HD3 H 3.558 0.030 2 457 44 44 PRO C C 177.727 0.300 1 458 44 44 PRO CA C 64.149 0.300 1 459 44 44 PRO CB C 32.420 0.300 1 460 44 44 PRO CG C 27.010 0.300 1 461 44 44 PRO CD C 49.734 0.300 1 462 45 45 LEU H H 7.987 0.030 1 463 45 45 LEU HA H 4.291 0.030 1 464 45 45 LEU HB2 H 1.799 0.030 2 465 45 45 LEU HB3 H 1.731 0.030 2 466 45 45 LEU HG H 1.642 0.030 1 467 45 45 LEU HD1 H 0.993 0.030 1 468 45 45 LEU HD2 H 1.045 0.030 1 469 45 45 LEU C C 177.476 0.300 1 470 45 45 LEU CA C 57.954 0.300 1 471 45 45 LEU CB C 42.242 0.300 1 472 45 45 LEU CG C 27.256 0.300 1 473 45 45 LEU CD1 C 25.026 0.300 2 474 45 45 LEU CD2 C 24.336 0.300 2 475 45 45 LEU N N 120.353 0.300 1 476 46 46 THR H H 7.817 0.030 1 477 46 46 THR HA H 4.128 0.030 1 478 46 46 THR HB H 4.304 0.030 1 479 46 46 THR HG2 H 1.276 0.030 1 480 46 46 THR C C 175.620 0.300 1 481 46 46 THR CA C 61.609 0.300 1 482 46 46 THR CB C 70.134 0.300 1 483 46 46 THR CG2 C 22.364 0.300 1 484 46 46 THR N N 103.218 0.300 1 485 47 47 GLN H H 8.137 0.030 1 486 47 47 GLN HA H 3.762 0.030 1 487 47 47 GLN HB2 H 2.239 0.030 2 488 47 47 GLN HB3 H 2.400 0.030 2 489 47 47 GLN HG2 H 2.411 0.030 2 490 47 47 GLN HG3 H 2.324 0.030 2 491 47 47 GLN HE21 H 6.947 0.030 2 492 47 47 GLN HE22 H 7.765 0.030 2 493 47 47 GLN C C 174.226 0.300 1 494 47 47 GLN CA C 57.750 0.300 1 495 47 47 GLN CB C 25.620 0.300 1 496 47 47 GLN CG C 34.466 0.300 1 497 47 47 GLN N N 114.570 0.300 1 498 47 47 GLN NE2 N 111.173 0.300 1 499 48 48 VAL H H 7.611 0.030 1 500 48 48 VAL HA H 3.791 0.030 1 501 48 48 VAL HB H 1.695 0.030 1 502 48 48 VAL HG1 H 0.375 0.030 1 503 48 48 VAL HG2 H 0.598 0.030 1 504 48 48 VAL C C 176.603 0.300 1 505 48 48 VAL CA C 62.701 0.300 1 506 48 48 VAL CB C 33.075 0.300 1 507 48 48 VAL CG1 C 20.974 0.300 2 508 48 48 VAL CG2 C 22.412 0.300 2 509 48 48 VAL N N 120.379 0.300 1 510 49 49 THR H H 8.710 0.030 1 511 49 49 THR HA H 4.288 0.030 1 512 49 49 THR HB H 4.363 0.030 1 513 49 49 THR HG2 H 1.063 0.030 1 514 49 49 THR C C 174.274 0.300 1 515 49 49 THR CA C 60.810 0.300 1 516 49 49 THR CB C 69.643 0.300 1 517 49 49 THR CG2 C 21.231 0.300 1 518 49 49 THR N N 116.580 0.300 1 519 50 50 ASP H H 6.600 0.030 1 520 50 50 ASP HA H 4.305 0.030 1 521 50 50 ASP HB2 H 2.800 0.030 2 522 50 50 ASP HB3 H 2.512 0.030 2 523 50 50 ASP C C 177.476 0.300 1 524 50 50 ASP CA C 54.322 0.300 1 525 50 50 ASP CB C 41.369 0.300 1 526 50 50 ASP N N 124.274 0.300 1 527 51 51 ARG H H 8.906 0.030 1 528 51 51 ARG HA H 3.933 0.030 1 529 51 51 ARG HB2 H 1.990 0.030 2 530 51 51 ARG HB3 H 1.826 0.030 2 531 51 51 ARG HG2 H 1.645 0.030 2 532 51 51 ARG HG3 H 1.817 0.030 2 533 51 51 ARG HD2 H 3.218 0.030 1 534 51 51 ARG HD3 H 3.218 0.030 1 535 51 51 ARG C C 177.682 0.300 1 536 51 51 ARG CA C 58.193 0.300 1 537 51 51 ARG CB C 29.401 0.300 1 538 51 51 ARG CG C 28.035 0.300 1 539 51 51 ARG CD C 42.943 0.300 1 540 51 51 ARG N N 127.212 0.300 1 541 52 52 LYS H H 9.023 0.030 1 542 52 52 LYS HA H 4.019 0.030 1 543 52 52 LYS HB2 H 1.768 0.030 2 544 52 52 LYS HB3 H 1.603 0.030 2 545 52 52 LYS HG2 H 1.397 0.030 2 546 52 52 LYS HG3 H 1.544 0.030 2 547 52 52 LYS HD2 H 1.654 0.030 1 548 52 52 LYS HD3 H 1.654 0.030 1 549 52 52 LYS HE2 H 2.992 0.030 1 550 52 52 LYS HE3 H 2.992 0.030 1 551 52 52 LYS C C 177.197 0.300 1 552 52 52 LYS CA C 57.785 0.300 1 553 52 52 LYS CB C 32.117 0.300 1 554 52 52 LYS CG C 25.804 0.300 1 555 52 52 LYS CD C 28.899 0.300 1 556 52 52 LYS CE C 41.988 0.300 1 557 52 52 LYS N N 118.350 0.300 1 558 53 53 CYS H H 8.158 0.030 1 559 53 53 CYS HA H 4.094 0.030 1 560 53 53 CYS HB2 H 3.159 0.030 2 561 53 53 CYS HB3 H 2.106 0.030 2 562 53 53 CYS C C 173.364 0.300 1 563 53 53 CYS CA C 58.457 0.300 1 564 53 53 CYS CB C 27.846 0.300 1 565 53 53 CYS N N 119.682 0.300 1 566 54 54 SER H H 8.432 0.030 1 567 54 54 SER HA H 4.581 0.030 1 568 54 54 SER HB2 H 3.990 0.030 2 569 54 54 SER HB3 H 3.585 0.030 2 570 54 54 SER C C 176.663 0.300 1 571 54 54 SER CA C 59.435 0.300 1 572 54 54 SER CB C 62.994 0.300 1 573 54 54 SER N N 123.855 0.300 1 574 55 55 ARG H H 9.565 0.030 1 575 55 55 ARG HA H 4.195 0.030 1 576 55 55 ARG HB2 H 1.835 0.030 1 577 55 55 ARG HB3 H 1.835 0.030 1 578 55 55 ARG HG2 H 1.661 0.030 2 579 55 55 ARG HG3 H 1.746 0.030 2 580 55 55 ARG HD2 H 3.249 0.030 1 581 55 55 ARG HD3 H 3.249 0.030 1 582 55 55 ARG C C 176.615 0.300 1 583 55 55 ARG CA C 60.688 0.300 1 584 55 55 ARG CB C 29.893 0.300 1 585 55 55 ARG CG C 27.836 0.300 1 586 55 55 ARG CD C 43.436 0.300 1 587 55 55 ARG N N 127.636 0.300 1 588 56 56 ASN H H 8.374 0.030 1 589 56 56 ASN HA H 4.629 0.030 1 590 56 56 ASN HB2 H 2.727 0.030 2 591 56 56 ASN HB3 H 2.300 0.030 2 592 56 56 ASN HD21 H 7.458 0.030 2 593 56 56 ASN HD22 H 6.742 0.030 2 594 56 56 ASN C C 171.885 0.300 1 595 56 56 ASN CA C 50.646 0.300 1 596 56 56 ASN CB C 37.931 0.300 1 597 56 56 ASN N N 117.127 0.300 1 598 56 56 ASN ND2 N 112.835 0.300 1 599 57 57 GLN H H 7.718 0.030 1 600 57 57 GLN HA H 4.267 0.030 1 601 57 57 GLN HB2 H 2.520 0.030 2 602 57 57 GLN HB3 H 2.110 0.030 2 603 57 57 GLN HG2 H 2.806 0.030 2 604 57 57 GLN HG3 H 2.414 0.030 2 605 57 57 GLN HE21 H 7.730 0.030 2 606 57 57 GLN HE22 H 7.799 0.030 2 607 57 57 GLN C C 177.621 0.300 1 608 57 57 GLN CA C 58.173 0.300 1 609 57 57 GLN CB C 29.011 0.300 1 610 57 57 GLN CG C 32.893 0.300 1 611 57 57 GLN N N 120.993 0.300 1 612 57 57 GLN NE2 N 115.640 0.300 1 613 58 58 VAL H H 8.270 0.030 1 614 58 58 VAL HA H 5.337 0.030 1 615 58 58 VAL HB H 1.942 0.030 1 616 58 58 VAL HG1 H 1.006 0.030 1 617 58 58 VAL HG2 H 0.746 0.030 1 618 58 58 VAL C C 172.553 0.300 1 619 58 58 VAL CA C 58.716 0.300 1 620 58 58 VAL CB C 36.803 0.300 1 621 58 58 VAL CG1 C 23.642 0.300 2 622 58 58 VAL CG2 C 19.782 0.300 2 623 58 58 VAL N N 110.626 0.300 1 624 59 59 GLU H H 9.225 0.030 1 625 59 59 GLU HA H 4.849 0.030 1 626 59 59 GLU HB2 H 1.916 0.030 2 627 59 59 GLU HB3 H 2.121 0.030 2 628 59 59 GLU HG2 H 1.826 0.030 2 629 59 59 GLU HG3 H 1.955 0.030 2 630 59 59 GLU C C 174.735 0.300 1 631 59 59 GLU CA C 55.089 0.300 1 632 59 59 GLU CB C 34.031 0.300 1 633 59 59 GLU CG C 38.155 0.300 1 634 59 59 GLU N N 122.008 0.300 1 635 60 60 LEU H H 9.446 0.030 1 636 60 60 LEU HA H 5.518 0.030 1 637 60 60 LEU HB2 H 1.877 0.030 2 638 60 60 LEU HB3 H 1.314 0.030 2 639 60 60 LEU HG H 1.667 0.030 1 640 60 60 LEU HD1 H 0.789 0.030 1 641 60 60 LEU HD2 H 0.783 0.030 1 642 60 60 LEU C C 176.299 0.300 1 643 60 60 LEU CA C 54.306 0.300 1 644 60 60 LEU CB C 44.126 0.300 1 645 60 60 LEU CG C 28.845 0.300 1 646 60 60 LEU CD1 C 26.763 0.300 2 647 60 60 LEU CD2 C 27.133 0.300 2 648 60 60 LEU N N 129.188 0.300 1 649 61 61 ILE H H 8.670 0.030 1 650 61 61 ILE HA H 4.313 0.030 1 651 61 61 ILE HB H 1.692 0.030 1 652 61 61 ILE HG12 H 0.790 0.030 2 653 61 61 ILE HG13 H 1.542 0.030 2 654 61 61 ILE HG2 H 0.817 0.030 1 655 61 61 ILE HD1 H 0.837 0.030 1 656 61 61 ILE C C 176.238 0.300 1 657 61 61 ILE CA C 61.322 0.300 1 658 61 61 ILE CB C 40.886 0.300 1 659 61 61 ILE CG1 C 28.108 0.300 1 660 61 61 ILE CG2 C 17.342 0.300 1 661 61 61 ILE CD1 C 13.646 0.300 1 662 61 61 ILE N N 120.584 0.300 1 663 62 62 ALA H H 9.863 0.030 1 664 62 62 ALA HA H 4.581 0.030 1 665 62 62 ALA HB H 1.496 0.030 1 666 62 62 ALA C C 176.287 0.300 1 667 62 62 ALA CA C 52.390 0.300 1 668 62 62 ALA CB C 21.217 0.300 1 669 62 62 ALA N N 133.404 0.300 1 670 63 63 ASP H H 8.947 0.030 1 671 63 63 ASP HA H 5.289 0.030 1 672 63 63 ASP HB2 H 3.001 0.030 2 673 63 63 ASP HB3 H 2.645 0.030 2 674 63 63 ASP C C 174.601 0.300 1 675 63 63 ASP CA C 50.904 0.300 1 676 63 63 ASP CB C 41.776 0.300 1 677 63 63 ASP N N 119.881 0.300 1 678 64 64 PRO HA H 4.293 0.030 1 679 64 64 PRO HB2 H 2.266 0.030 2 680 64 64 PRO HB3 H 2.583 0.030 2 681 64 64 PRO HG2 H 2.383 0.030 2 682 64 64 PRO HG3 H 2.233 0.030 2 683 64 64 PRO HD2 H 4.166 0.030 2 684 64 64 PRO HD3 H 3.764 0.030 2 685 64 64 PRO C C 177.097 0.300 1 686 64 64 PRO CA C 64.889 0.300 1 687 64 64 PRO CB C 32.694 0.300 1 688 64 64 PRO CG C 27.663 0.300 1 689 64 64 PRO CD C 50.992 0.300 1 690 65 65 GLU H H 8.156 0.030 1 691 65 65 GLU HA H 4.135 0.030 1 692 65 65 GLU HB2 H 2.159 0.030 1 693 65 65 GLU HB3 H 2.159 0.030 1 694 65 65 GLU HG2 H 2.319 0.030 1 695 65 65 GLU HG3 H 2.319 0.030 1 696 65 65 GLU C C 177.512 0.300 1 697 65 65 GLU CA C 59.195 0.300 1 698 65 65 GLU CB C 29.375 0.300 1 699 65 65 GLU CG C 36.373 0.300 1 700 65 65 GLU N N 116.932 0.300 1 701 66 66 SER H H 7.297 0.030 1 702 66 66 SER HA H 4.327 0.030 1 703 66 66 SER HB2 H 3.935 0.030 2 704 66 66 SER HB3 H 3.779 0.030 2 705 66 66 SER C C 174.613 0.300 1 706 66 66 SER CA C 58.560 0.300 1 707 66 66 SER CB C 63.902 0.300 1 708 66 66 SER N N 110.864 0.300 1 709 67 67 ARG H H 8.094 0.030 1 710 67 67 ARG HA H 3.572 0.030 1 711 67 67 ARG HB2 H 1.445 0.030 2 712 67 67 ARG HB3 H 2.165 0.030 2 713 67 67 ARG HG2 H 1.157 0.030 2 714 67 67 ARG HG3 H 0.948 0.030 2 715 67 67 ARG HD2 H 2.137 0.030 2 716 67 67 ARG HD3 H 2.031 0.030 2 717 67 67 ARG HE H 6.319 0.030 1 718 67 67 ARG C C 173.947 0.300 1 719 67 67 ARG CA C 57.708 0.300 1 720 67 67 ARG CB C 26.656 0.300 1 721 67 67 ARG CG C 27.183 0.300 1 722 67 67 ARG CD C 43.130 0.300 1 723 67 67 ARG N N 117.824 0.300 1 724 67 67 ARG NE N 85.064 0.300 1 725 68 68 THR H H 7.473 0.030 1 726 68 68 THR HA H 5.119 0.030 1 727 68 68 THR HB H 3.942 0.030 1 728 68 68 THR HG2 H 1.087 0.030 1 729 68 68 THR C C 173.328 0.300 1 730 68 68 THR CA C 59.201 0.300 1 731 68 68 THR CB C 73.758 0.300 1 732 68 68 THR CG2 C 21.878 0.300 1 733 68 68 THR N N 105.820 0.300 1 734 69 69 VAL H H 8.689 0.030 1 735 69 69 VAL HA H 4.539 0.030 1 736 69 69 VAL HB H 1.851 0.030 1 737 69 69 VAL HG1 H 0.789 0.030 1 738 69 69 VAL HG2 H 0.840 0.030 1 739 69 69 VAL C C 173.886 0.300 1 740 69 69 VAL CA C 60.475 0.300 1 741 69 69 VAL CB C 36.616 0.300 1 742 69 69 VAL CG1 C 22.579 0.300 2 743 69 69 VAL CG2 C 25.077 0.300 2 744 69 69 VAL N N 118.077 0.300 1 745 70 70 ALA H H 8.584 0.030 1 746 70 70 ALA HA H 4.745 0.030 1 747 70 70 ALA HB H 1.463 0.030 1 748 70 70 ALA C C 176.603 0.300 1 749 70 70 ALA CA C 51.795 0.300 1 750 70 70 ALA CB C 19.902 0.300 1 751 70 70 ALA N N 130.886 0.300 1 752 71 71 VAL H H 8.575 0.030 1 753 71 71 VAL HA H 4.823 0.030 1 754 71 71 VAL HB H 1.887 0.030 1 755 71 71 VAL HG1 H 0.699 0.030 1 756 71 71 VAL HG2 H 0.852 0.030 1 757 71 71 VAL C C 173.486 0.300 1 758 71 71 VAL CA C 60.652 0.300 1 759 71 71 VAL CB C 34.032 0.300 1 760 71 71 VAL CG1 C 21.288 0.300 2 761 71 71 VAL CG2 C 21.111 0.300 2 762 71 71 VAL N N 122.998 0.300 1 763 72 72 LYS H H 9.128 0.030 1 764 72 72 LYS HA H 5.149 0.030 1 765 72 72 LYS HB2 H 1.750 0.030 1 766 72 72 LYS HB3 H 1.750 0.030 1 767 72 72 LYS HG2 H 1.005 0.030 2 768 72 72 LYS HG3 H 1.162 0.030 2 769 72 72 LYS HD2 H 1.578 0.030 1 770 72 72 LYS HD3 H 1.578 0.030 1 771 72 72 LYS HE2 H 2.835 0.030 1 772 72 72 LYS HE3 H 2.835 0.030 1 773 72 72 LYS C C 176.554 0.300 1 774 72 72 LYS CA C 54.278 0.300 1 775 72 72 LYS CB C 35.979 0.300 1 776 72 72 LYS CG C 24.758 0.300 1 777 72 72 LYS CD C 29.729 0.300 1 778 72 72 LYS CE C 41.740 0.300 1 779 72 72 LYS N N 127.474 0.300 1 780 73 73 GLN H H 8.671 0.030 1 781 73 73 GLN HA H 4.474 0.030 1 782 73 73 GLN HB2 H 2.151 0.030 2 783 73 73 GLN HB3 H 2.321 0.030 2 784 73 73 GLN HG2 H 2.311 0.030 2 785 73 73 GLN HG3 H 2.088 0.030 2 786 73 73 GLN HE21 H 7.140 0.030 2 787 73 73 GLN HE22 H 6.269 0.030 2 788 73 73 GLN C C 175.063 0.300 1 789 73 73 GLN CA C 57.514 0.300 1 790 73 73 GLN CB C 29.447 0.300 1 791 73 73 GLN CG C 34.669 0.300 1 792 73 73 GLN N N 126.562 0.300 1 793 73 73 GLN NE2 N 112.249 0.300 1 794 74 74 LEU H H 8.410 0.030 1 795 74 74 LEU HA H 4.661 0.030 1 796 74 74 LEU HB2 H 1.564 0.030 2 797 74 74 LEU HB3 H 1.414 0.030 2 798 74 74 LEU HG H 1.499 0.030 1 799 74 74 LEU HD1 H 0.740 0.030 1 800 74 74 LEU HD2 H 0.751 0.030 1 801 74 74 LEU C C 178.482 0.300 1 802 74 74 LEU CA C 54.641 0.300 1 803 74 74 LEU CB C 43.136 0.300 1 804 74 74 LEU CG C 26.957 0.300 1 805 74 74 LEU CD1 C 26.418 0.300 2 806 74 74 LEU CD2 C 21.965 0.300 2 807 74 74 LEU N N 128.068 0.300 1 808 75 75 GLY H H 8.054 0.030 1 809 75 75 GLY HA2 H 3.847 0.030 2 810 75 75 GLY HA3 H 4.401 0.030 2 811 75 75 GLY C C 172.346 0.300 1 812 75 75 GLY CA C 44.693 0.300 1 813 75 75 GLY N N 105.490 0.300 1 814 76 76 VAL H H 7.565 0.030 1 815 76 76 VAL HA H 3.941 0.030 1 816 76 76 VAL HB H 2.056 0.030 1 817 76 76 VAL HG1 H 1.030 0.030 1 818 76 76 VAL HG2 H 0.979 0.030 1 819 76 76 VAL C C 176.760 0.300 1 820 76 76 VAL CA C 64.763 0.300 1 821 76 76 VAL CB C 32.671 0.300 1 822 76 76 VAL CG1 C 21.071 0.300 2 823 76 76 VAL CG2 C 20.830 0.300 2 824 76 76 VAL N N 116.302 0.300 1 825 77 77 ASN H H 9.053 0.030 1 826 77 77 ASN HA H 5.112 0.030 1 827 77 77 ASN HB2 H 2.762 0.030 2 828 77 77 ASN HB3 H 2.692 0.030 2 829 77 77 ASN HD21 H 8.351 0.030 2 830 77 77 ASN HD22 H 7.321 0.030 2 831 77 77 ASN C C 172.999 0.300 1 832 77 77 ASN CA C 51.278 0.300 1 833 77 77 ASN CB C 38.082 0.300 1 834 77 77 ASN N N 121.638 0.300 1 835 77 77 ASN ND2 N 116.726 0.300 1 836 78 78 PRO HA H 4.550 0.030 1 837 78 78 PRO HB2 H 1.757 0.030 2 838 78 78 PRO HB3 H 2.414 0.030 2 839 78 78 PRO HG2 H 2.166 0.030 2 840 78 78 PRO HG3 H 2.090 0.030 2 841 78 78 PRO HD2 H 3.841 0.030 1 842 78 78 PRO HD3 H 3.841 0.030 1 843 78 78 PRO C C 179.569 0.300 1 844 78 78 PRO CA C 64.431 0.300 1 845 78 78 PRO CB C 33.106 0.300 1 846 78 78 PRO CG C 28.242 0.300 1 847 78 78 PRO CD C 50.468 0.300 1 848 79 79 SER H H 8.546 0.030 1 849 79 79 SER HA H 4.690 0.030 1 850 79 79 SER HB2 H 3.493 0.030 2 851 79 79 SER HB3 H 3.901 0.030 2 852 79 79 SER C C 172.540 0.300 1 853 79 79 SER CA C 58.983 0.300 1 854 79 79 SER CB C 65.172 0.300 1 855 79 79 SER N N 123.205 0.300 1 856 80 80 THR H H 8.473 0.030 1 857 80 80 THR HA H 5.124 0.030 1 858 80 80 THR HB H 4.014 0.030 1 859 80 80 THR HG2 H 0.904 0.030 1 860 80 80 THR C C 172.819 0.300 1 861 80 80 THR CA C 61.878 0.300 1 862 80 80 THR CB C 71.030 0.300 1 863 80 80 THR CG2 C 21.096 0.300 1 864 80 80 THR N N 117.757 0.300 1 865 81 81 VAL H H 9.012 0.030 1 866 81 81 VAL HA H 4.366 0.030 1 867 81 81 VAL HB H 2.069 0.030 1 868 81 81 VAL HG1 H 0.839 0.030 1 869 81 81 VAL HG2 H 0.902 0.030 1 870 81 81 VAL C C 175.875 0.300 1 871 81 81 VAL CA C 60.515 0.300 1 872 81 81 VAL CB C 32.494 0.300 1 873 81 81 VAL CG1 C 22.888 0.300 2 874 81 81 VAL CG2 C 21.900 0.300 2 875 81 81 VAL N N 127.136 0.300 1 876 82 82 GLY H H 9.344 0.030 1 877 82 82 GLY HA2 H 3.918 0.030 2 878 82 82 GLY HA3 H 4.355 0.030 2 879 82 82 GLY C C 174.141 0.300 1 880 82 82 GLY CA C 47.513 0.300 1 881 82 82 GLY N N 118.969 0.300 1 882 83 83 VAL H H 8.616 0.030 1 883 83 83 VAL HA H 4.413 0.030 1 884 83 83 VAL HB H 2.475 0.030 1 885 83 83 VAL HG1 H 0.880 0.030 1 886 83 83 VAL HG2 H 0.954 0.030 1 887 83 83 VAL C C 176.008 0.300 1 888 83 83 VAL CA C 60.951 0.300 1 889 83 83 VAL CB C 31.971 0.300 1 890 83 83 VAL CG1 C 18.304 0.300 2 891 83 83 VAL CG2 C 21.157 0.300 2 892 83 83 VAL N N 120.491 0.300 1 893 84 84 GLN H H 8.301 0.030 1 894 84 84 GLN HA H 4.502 0.030 1 895 84 84 GLN HB2 H 2.088 0.030 2 896 84 84 GLN HB3 H 2.319 0.030 2 897 84 84 GLN HG2 H 2.258 0.030 2 898 84 84 GLN HG3 H 2.360 0.030 2 899 84 84 GLN HE21 H 7.613 0.030 2 900 84 84 GLN HE22 H 6.917 0.030 2 901 84 84 GLN C C 173.740 0.300 1 902 84 84 GLN CA C 55.081 0.300 1 903 84 84 GLN CB C 30.364 0.300 1 904 84 84 GLN CG C 33.580 0.300 1 905 84 84 GLN N N 124.136 0.300 1 906 84 84 GLN NE2 N 111.617 0.300 1 907 85 85 GLU H H 8.862 0.030 1 908 85 85 GLU HA H 4.605 0.030 1 909 85 85 GLU HB2 H 1.951 0.030 2 910 85 85 GLU HB3 H 2.012 0.030 2 911 85 85 GLU HG2 H 2.150 0.030 2 912 85 85 GLU HG3 H 2.395 0.030 2 913 85 85 GLU C C 176.760 0.300 1 914 85 85 GLU CA C 56.856 0.300 1 915 85 85 GLU CB C 31.064 0.300 1 916 85 85 GLU CG C 37.897 0.300 1 917 85 85 GLU N N 130.091 0.300 1 918 86 86 LEU H H 8.730 0.030 1 919 86 86 LEU HA H 4.594 0.030 1 920 86 86 LEU HB2 H 2.459 0.030 2 921 86 86 LEU HB3 H 1.276 0.030 2 922 86 86 LEU HG H 1.608 0.030 1 923 86 86 LEU HD1 H 0.805 0.030 1 924 86 86 LEU HD2 H 0.609 0.030 1 925 86 86 LEU C C 173.935 0.300 1 926 86 86 LEU CA C 54.138 0.300 1 927 86 86 LEU CB C 42.679 0.300 1 928 86 86 LEU CG C 27.220 0.300 1 929 86 86 LEU CD1 C 26.148 0.300 2 930 86 86 LEU CD2 C 22.410 0.300 2 931 86 86 LEU N N 127.123 0.300 1 932 87 87 LYS H H 6.830 0.030 1 933 87 87 LYS HA H 4.694 0.030 1 934 87 87 LYS HB2 H 1.451 0.030 2 935 87 87 LYS HB3 H 1.988 0.030 2 936 87 87 LYS HG2 H 1.489 0.030 1 937 87 87 LYS HG3 H 1.489 0.030 1 938 87 87 LYS HD2 H 1.776 0.030 2 939 87 87 LYS HD3 H 1.682 0.030 2 940 87 87 LYS HE2 H 3.039 0.030 1 941 87 87 LYS HE3 H 3.039 0.030 1 942 87 87 LYS C C 173.727 0.300 1 943 87 87 LYS CA C 53.988 0.300 1 944 87 87 LYS CB C 33.851 0.300 1 945 87 87 LYS CG C 25.489 0.300 1 946 87 87 LYS CD C 29.178 0.300 1 947 87 87 LYS CE C 42.403 0.300 1 948 87 87 LYS N N 114.835 0.300 1 949 88 88 PRO HA H 3.956 0.030 1 950 88 88 PRO HB2 H 2.225 0.030 2 951 88 88 PRO HB3 H 1.912 0.030 2 952 88 88 PRO HG2 H 2.185 0.030 2 953 88 88 PRO HG3 H 2.286 0.030 2 954 88 88 PRO HD2 H 3.606 0.030 2 955 88 88 PRO HD3 H 3.984 0.030 2 956 88 88 PRO C C 177.897 0.300 1 957 88 88 PRO CA C 65.487 0.300 1 958 88 88 PRO CB C 31.198 0.300 1 959 88 88 PRO CG C 28.042 0.300 1 960 88 88 PRO CD C 50.297 0.300 1 961 89 89 GLY H H 9.058 0.030 1 962 89 89 GLY HA2 H 3.648 0.030 2 963 89 89 GLY HA3 H 4.367 0.030 2 964 89 89 GLY C C 174.007 0.300 1 965 89 89 GLY CA C 45.487 0.300 1 966 89 89 GLY N N 112.593 0.300 1 967 90 90 LEU H H 8.343 0.030 1 968 90 90 LEU HA H 4.688 0.030 1 969 90 90 LEU HB2 H 1.809 0.030 2 970 90 90 LEU HB3 H 1.838 0.030 2 971 90 90 LEU HG H 1.647 0.030 1 972 90 90 LEU HD1 H 0.938 0.030 1 973 90 90 LEU HD2 H 0.998 0.030 1 974 90 90 LEU C C 175.584 0.300 1 975 90 90 LEU CA C 54.437 0.300 1 976 90 90 LEU CB C 43.587 0.300 1 977 90 90 LEU CG C 27.188 0.300 1 978 90 90 LEU CD1 C 23.067 0.300 2 979 90 90 LEU CD2 C 25.367 0.300 2 980 90 90 LEU N N 122.273 0.300 1 981 91 91 SER H H 8.176 0.030 1 982 91 91 SER HA H 6.081 0.030 1 983 91 91 SER HB2 H 3.718 0.030 2 984 91 91 SER HB3 H 3.775 0.030 2 985 91 91 SER C C 174.322 0.300 1 986 91 91 SER CA C 57.258 0.300 1 987 91 91 SER CB C 66.855 0.300 1 988 91 91 SER N N 113.643 0.300 1 989 92 92 GLY H H 9.222 0.030 1 990 92 92 GLY HA2 H 4.608 0.030 2 991 92 92 GLY HA3 H 3.614 0.030 2 992 92 92 GLY C C 172.601 0.300 1 993 92 92 GLY CA C 44.323 0.300 1 994 92 92 GLY N N 109.319 0.300 1 995 93 93 SER H H 8.777 0.030 1 996 93 93 SER HA H 5.357 0.030 1 997 93 93 SER HB2 H 3.624 0.030 1 998 93 93 SER HB3 H 3.624 0.030 1 999 93 93 SER C C 173.013 0.300 1 1000 93 93 SER CA C 57.302 0.300 1 1001 93 93 SER CB C 64.788 0.300 1 1002 93 93 SER N N 116.459 0.300 1 1003 94 94 LEU H H 9.293 0.030 1 1004 94 94 LEU HA H 4.589 0.030 1 1005 94 94 LEU HB2 H 1.512 0.030 2 1006 94 94 LEU HB3 H 1.652 0.030 2 1007 94 94 LEU HG H 1.595 0.030 1 1008 94 94 LEU HD1 H 0.758 0.030 1 1009 94 94 LEU HD2 H 0.758 0.030 1 1010 94 94 LEU C C 175.401 0.300 1 1011 94 94 LEU CA C 53.785 0.300 1 1012 94 94 LEU CB C 46.309 0.300 1 1013 94 94 LEU CG C 26.049 0.300 1 1014 94 94 LEU CD1 C 25.975 0.300 1 1015 94 94 LEU CD2 C 25.975 0.300 1 1016 94 94 LEU N N 127.312 0.300 1 1017 95 95 SER H H 9.117 0.030 1 1018 95 95 SER HA H 4.809 0.030 1 1019 95 95 SER HB2 H 3.765 0.030 2 1020 95 95 SER HB3 H 3.930 0.030 2 1021 95 95 SER C C 174.007 0.300 1 1022 95 95 SER CA C 57.186 0.300 1 1023 95 95 SER CB C 64.503 0.300 1 1024 95 95 SER N N 119.309 0.300 1 1025 96 96 LEU H H 8.493 0.030 1 1026 96 96 LEU HA H 3.591 0.030 1 1027 96 96 LEU HB2 H 1.712 0.030 2 1028 96 96 LEU HB3 H 1.381 0.030 2 1029 96 96 LEU HG H 1.853 0.030 1 1030 96 96 LEU HD1 H 0.837 0.030 1 1031 96 96 LEU HD2 H 0.739 0.030 1 1032 96 96 LEU C C 178.398 0.300 1 1033 96 96 LEU CA C 57.697 0.300 1 1034 96 96 LEU CB C 41.126 0.300 1 1035 96 96 LEU CG C 26.272 0.300 1 1036 96 96 LEU CD1 C 25.759 0.300 2 1037 96 96 LEU CD2 C 24.734 0.300 2 1038 96 96 LEU N N 121.218 0.300 1 1039 97 97 GLY H H 8.989 0.030 1 1040 97 97 GLY HA2 H 3.294 0.030 2 1041 97 97 GLY HA3 H 4.296 0.030 2 1042 97 97 GLY C C 173.656 0.300 1 1043 97 97 GLY CA C 45.134 0.300 1 1044 97 97 GLY N N 112.215 0.300 1 1045 98 98 ASP H H 8.313 0.030 1 1046 98 98 ASP HA H 4.768 0.030 1 1047 98 98 ASP HB2 H 3.096 0.030 2 1048 98 98 ASP HB3 H 2.573 0.030 2 1049 98 98 ASP C C 174.165 0.300 1 1050 98 98 ASP CA C 53.997 0.300 1 1051 98 98 ASP CB C 42.920 0.300 1 1052 98 98 ASP N N 121.433 0.300 1 1053 99 99 VAL H H 8.065 0.030 1 1054 99 99 VAL HA H 4.342 0.030 1 1055 99 99 VAL HB H 1.651 0.030 1 1056 99 99 VAL HG1 H -0.014 0.030 1 1057 99 99 VAL HG2 H 0.801 0.030 1 1058 99 99 VAL C C 174.092 0.300 1 1059 99 99 VAL CA C 61.269 0.300 1 1060 99 99 VAL CB C 34.137 0.300 1 1061 99 99 VAL CG1 C 21.861 0.300 2 1062 99 99 VAL CG2 C 21.625 0.300 2 1063 99 99 VAL N N 118.631 0.300 1 1064 100 100 LEU H H 9.007 0.030 1 1065 100 100 LEU HA H 5.047 0.030 1 1066 100 100 LEU HB2 H 1.360 0.030 2 1067 100 100 LEU HB3 H 1.920 0.030 2 1068 100 100 LEU HG H 1.432 0.030 1 1069 100 100 LEU HD1 H 0.895 0.030 1 1070 100 100 LEU HD2 H 0.800 0.030 1 1071 100 100 LEU C C 174.238 0.300 1 1072 100 100 LEU CA C 52.225 0.300 1 1073 100 100 LEU CB C 45.073 0.300 1 1074 100 100 LEU CG C 27.928 0.300 1 1075 100 100 LEU CD1 C 25.005 0.300 2 1076 100 100 LEU CD2 C 24.874 0.300 2 1077 100 100 LEU N N 128.586 0.300 1 1078 101 101 TYR H H 9.409 0.030 1 1079 101 101 TYR HA H 4.531 0.030 1 1080 101 101 TYR HB2 H 2.692 0.030 2 1081 101 101 TYR HB3 H 2.790 0.030 2 1082 101 101 TYR HD1 H 6.630 0.030 1 1083 101 101 TYR HD2 H 6.630 0.030 1 1084 101 101 TYR HE1 H 6.768 0.030 1 1085 101 101 TYR HE2 H 6.768 0.030 1 1086 101 101 TYR C C 176.821 0.300 1 1087 101 101 TYR CA C 57.232 0.300 1 1088 101 101 TYR CB C 36.848 0.300 1 1089 101 101 TYR CD1 C 133.200 0.300 1 1090 101 101 TYR CD2 C 133.200 0.300 1 1091 101 101 TYR CE1 C 118.316 0.300 1 1092 101 101 TYR CE2 C 118.316 0.300 1 1093 101 101 TYR N N 125.255 0.300 1 1094 102 102 LEU H H 8.255 0.030 1 1095 102 102 LEU HA H 3.854 0.030 1 1096 102 102 LEU HB2 H 2.076 0.030 2 1097 102 102 LEU HB3 H 1.724 0.030 2 1098 102 102 LEU HG H 1.942 0.030 1 1099 102 102 LEU HD1 H 0.878 0.030 1 1100 102 102 LEU HD2 H 0.743 0.030 1 1101 102 102 LEU C C 178.082 0.300 1 1102 102 102 LEU CA C 59.410 0.300 1 1103 102 102 LEU CB C 43.525 0.300 1 1104 102 102 LEU CG C 27.195 0.300 1 1105 102 102 LEU CD1 C 25.346 0.300 2 1106 102 102 LEU CD2 C 24.986 0.300 2 1107 102 102 LEU N N 124.657 0.300 1 1108 103 103 VAL H H 7.616 0.030 1 1109 103 103 VAL HA H 4.583 0.030 1 1110 103 103 VAL HB H 2.025 0.030 1 1111 103 103 VAL HG1 H 0.804 0.030 1 1112 103 103 VAL HG2 H 0.788 0.030 1 1113 103 103 VAL C C 172.565 0.300 1 1114 103 103 VAL CA C 61.672 0.300 1 1115 103 103 VAL CB C 33.922 0.300 1 1116 103 103 VAL CG1 C 19.700 0.300 2 1117 103 103 VAL CG2 C 22.492 0.300 2 1118 103 103 VAL N N 110.474 0.300 1 1119 104 104 ASN H H 8.515 0.030 1 1120 104 104 ASN HA H 4.293 0.030 1 1121 104 104 ASN HB2 H 3.009 0.030 2 1122 104 104 ASN HB3 H 2.681 0.030 2 1123 104 104 ASN HD21 H 7.815 0.030 2 1124 104 104 ASN HD22 H 6.438 0.030 2 1125 104 104 ASN C C 174.432 0.300 1 1126 104 104 ASN CA C 54.358 0.300 1 1127 104 104 ASN CB C 37.839 0.300 1 1128 104 104 ASN N N 122.223 0.300 1 1129 104 104 ASN ND2 N 109.609 0.300 1 1130 105 105 GLY H H 8.838 0.030 1 1131 105 105 GLY HA2 H 2.975 0.030 2 1132 105 105 GLY HA3 H 3.678 0.030 2 1133 105 105 GLY C C 172.418 0.300 1 1134 105 105 GLY CA C 46.050 0.300 1 1135 105 105 GLY N N 103.928 0.300 1 1136 106 106 LEU H H 8.277 0.030 1 1137 106 106 LEU HA H 4.360 0.030 1 1138 106 106 LEU HB2 H 1.498 0.030 2 1139 106 106 LEU HB3 H 0.074 0.030 2 1140 106 106 LEU HG H 1.398 0.030 1 1141 106 106 LEU HD1 H 0.729 0.030 1 1142 106 106 LEU HD2 H 0.686 0.030 1 1143 106 106 LEU C C 174.844 0.300 1 1144 106 106 LEU CA C 53.081 0.300 1 1145 106 106 LEU CB C 44.814 0.300 1 1146 106 106 LEU CG C 25.696 0.300 1 1147 106 106 LEU CD1 C 25.785 0.300 2 1148 106 106 LEU CD2 C 22.183 0.300 2 1149 106 106 LEU N N 122.315 0.300 1 1150 107 107 TYR H H 8.116 0.030 1 1151 107 107 TYR HA H 4.336 0.030 1 1152 107 107 TYR HB2 H 3.643 0.030 2 1153 107 107 TYR HB3 H 2.929 0.030 2 1154 107 107 TYR HD1 H 7.115 0.030 1 1155 107 107 TYR HD2 H 7.115 0.030 1 1156 107 107 TYR HE1 H 6.791 0.030 1 1157 107 107 TYR HE2 H 6.791 0.030 1 1158 107 107 TYR C C 171.590 0.300 1 1159 107 107 TYR CA C 56.786 0.300 1 1160 107 107 TYR CB C 35.279 0.300 1 1161 107 107 TYR CD1 C 133.623 0.300 1 1162 107 107 TYR CD2 C 133.623 0.300 1 1163 107 107 TYR CE1 C 117.931 0.300 1 1164 107 107 TYR CE2 C 117.931 0.300 1 1165 107 107 TYR N N 111.126 0.300 1 1166 108 108 PRO HA H 4.646 0.030 1 1167 108 108 PRO HB2 H 1.507 0.030 2 1168 108 108 PRO HB3 H 1.621 0.030 2 1169 108 108 PRO HG2 H 2.103 0.030 2 1170 108 108 PRO HG3 H 2.037 0.030 2 1171 108 108 PRO HD2 H 3.711 0.030 2 1172 108 108 PRO HD3 H 3.772 0.030 2 1173 108 108 PRO C C 178.648 0.300 1 1174 108 108 PRO CA C 61.886 0.300 1 1175 108 108 PRO CB C 33.278 0.300 1 1176 108 108 PRO CG C 26.973 0.300 1 1177 108 108 PRO CD C 50.329 0.300 1 1178 109 109 LEU H H 9.072 0.030 1 1179 109 109 LEU HA H 4.783 0.030 1 1180 109 109 LEU HB2 H 1.654 0.030 2 1181 109 109 LEU HB3 H 1.172 0.030 2 1182 109 109 LEU HG H 1.694 0.030 1 1183 109 109 LEU HD1 H 0.798 0.030 1 1184 109 109 LEU HD2 H 0.784 0.030 1 1185 109 109 LEU C C 175.305 0.300 1 1186 109 109 LEU CA C 53.468 0.300 1 1187 109 109 LEU CB C 46.557 0.300 1 1188 109 109 LEU CG C 26.819 0.300 1 1189 109 109 LEU CD1 C 25.113 0.300 2 1190 109 109 LEU CD2 C 27.227 0.300 2 1191 109 109 LEU N N 123.780 0.300 1 1192 110 110 THR H H 8.905 0.030 1 1193 110 110 THR HA H 4.809 0.030 1 1194 110 110 THR HB H 3.648 0.030 1 1195 110 110 THR HG2 H 0.851 0.030 1 1196 110 110 THR C C 174.856 0.300 1 1197 110 110 THR CA C 62.221 0.300 1 1198 110 110 THR CB C 70.287 0.300 1 1199 110 110 THR CG2 C 20.328 0.300 1 1200 110 110 THR N N 118.785 0.300 1 1201 111 111 LEU H H 8.251 0.030 1 1202 111 111 LEU HA H 4.374 0.030 1 1203 111 111 LEU HB2 H 0.961 0.030 2 1204 111 111 LEU HB3 H 2.073 0.030 2 1205 111 111 LEU HG H 1.428 0.030 1 1206 111 111 LEU HD1 H 0.801 0.030 1 1207 111 111 LEU HD2 H 0.560 0.030 1 1208 111 111 LEU C C 174.589 0.300 1 1209 111 111 LEU CA C 56.244 0.300 1 1210 111 111 LEU CB C 41.489 0.300 1 1211 111 111 LEU CG C 26.911 0.300 1 1212 111 111 LEU CD1 C 24.887 0.300 2 1213 111 111 LEU CD2 C 26.169 0.300 2 1214 111 111 LEU N N 127.669 0.300 1 1215 112 112 ARG H H 9.047 0.030 1 1216 112 112 ARG HA H 4.336 0.030 1 1217 112 112 ARG HB2 H -0.772 0.030 2 1218 112 112 ARG HB3 H 0.920 0.030 2 1219 112 112 ARG HG2 H 0.877 0.030 2 1220 112 112 ARG HG3 H 0.326 0.030 2 1221 112 112 ARG HD2 H 2.708 0.030 2 1222 112 112 ARG HD3 H 2.984 0.030 2 1223 112 112 ARG HE H 6.880 0.030 1 1224 112 112 ARG C C 173.183 0.300 1 1225 112 112 ARG CA C 52.957 0.300 1 1226 112 112 ARG CB C 32.918 0.300 1 1227 112 112 ARG CG C 25.354 0.300 1 1228 112 112 ARG CD C 42.677 0.300 1 1229 112 112 ARG N N 128.209 0.300 1 1230 112 112 ARG NE N 84.435 0.300 1 1231 113 113 TRP H H 8.243 0.030 1 1232 113 113 TRP HA H 5.579 0.030 1 1233 113 113 TRP HB2 H 3.142 0.030 2 1234 113 113 TRP HB3 H 3.078 0.030 2 1235 113 113 TRP HD1 H 7.034 0.030 1 1236 113 113 TRP HE1 H 10.263 0.030 1 1237 113 113 TRP HE3 H 7.417 0.030 1 1238 113 113 TRP HZ2 H 7.460 0.030 1 1239 113 113 TRP HZ3 H 6.980 0.030 1 1240 113 113 TRP HH2 H 7.206 0.030 1 1241 113 113 TRP C C 176.287 0.300 1 1242 113 113 TRP CA C 55.917 0.300 1 1243 113 113 TRP CB C 34.061 0.300 1 1244 113 113 TRP CD1 C 126.936 0.300 1 1245 113 113 TRP CE3 C 120.700 0.300 1 1246 113 113 TRP CZ2 C 114.124 0.300 1 1247 113 113 TRP CZ3 C 121.508 0.300 1 1248 113 113 TRP CH2 C 124.893 0.300 1 1249 113 113 TRP N N 118.674 0.300 1 1250 113 113 TRP NE1 N 129.546 0.300 1 1251 114 114 SER H H 8.525 0.030 1 1252 114 114 SER HA H 4.690 0.030 1 1253 114 114 SER HB2 H 3.658 0.030 2 1254 114 114 SER HB3 H 3.898 0.030 2 1255 114 114 SER C C 172.430 0.300 1 1256 114 114 SER CA C 57.221 0.300 1 1257 114 114 SER CB C 65.432 0.300 1 1258 114 114 SER N N 122.574 0.300 1 1259 115 115 GLY H H 7.812 0.030 1 1260 115 115 GLY HA2 H 3.670 0.030 2 1261 115 115 GLY HA3 H 3.772 0.030 2 1262 115 115 GLY C C 171.080 0.300 1 1263 115 115 GLY CA C 44.891 0.300 1 1264 115 115 GLY N N 110.488 0.300 1 1265 116 116 PRO HA H 4.404 0.030 1 1266 116 116 PRO HB2 H 2.260 0.030 2 1267 116 116 PRO HB3 H 2.029 0.030 2 1268 116 116 PRO HG2 H 2.092 0.030 1 1269 116 116 PRO HG3 H 2.092 0.030 1 1270 116 116 PRO HD2 H 3.480 0.030 2 1271 116 116 PRO HD3 H 3.675 0.030 2 1272 116 116 PRO C C 177.267 0.300 1 1273 116 116 PRO CA C 63.118 0.300 1 1274 116 116 PRO CB C 32.364 0.300 1 1275 116 116 PRO CG C 27.339 0.300 1 1276 116 116 PRO CD C 49.731 0.300 1 1277 117 117 SER H H 8.543 0.030 1 1278 117 117 SER HA H 4.519 0.030 1 1279 117 117 SER HB2 H 3.939 0.030 1 1280 117 117 SER HB3 H 3.939 0.030 1 1281 117 117 SER C C 174.625 0.300 1 1282 117 117 SER CA C 58.472 0.300 1 1283 117 117 SER CB C 63.862 0.300 1 1284 117 117 SER N N 116.449 0.300 1 1285 118 118 SER H H 8.306 0.030 1 1286 118 118 SER HA H 4.519 0.030 1 1287 118 118 SER HB2 H 3.900 0.030 1 1288 118 118 SER HB3 H 3.900 0.030 1 1289 118 118 SER C C 173.910 0.300 1 1290 118 118 SER CA C 58.455 0.300 1 1291 118 118 SER CB C 64.067 0.300 1 1292 118 118 SER N N 117.552 0.300 1 1293 119 119 GLY H H 8.053 0.030 1 1294 119 119 GLY HA2 H 3.816 0.030 2 1295 119 119 GLY HA3 H 3.758 0.030 2 1296 119 119 GLY C C 178.948 0.300 1 1297 119 119 GLY CA C 46.232 0.300 1 1298 119 119 GLY N N 116.817 0.300 1 stop_ save_