data_25139 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the MANEC-type domain from Hepatocyte Growth Factor Inhibitor 1 reveals an unexpected PAN/apple domain-type fold ; _BMRB_accession_number 25139 _BMRB_flat_file_name bmr25139.str _Entry_type original _Submission_date 2014-08-09 _Accession_date 2014-08-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hong Zebin . . 2 Nowakowski Michal E. . 3 Spronk Chris . . 4 Petersen Steen V. . 5 Petersen Jan S. . 6 Kozminski Wiktor . . 7 Mulder Frans . . 8 Jensen Jan K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1005 "13C chemical shifts" 713 "15N chemical shifts" 205 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-02 update BMRB 'update entry citation' 2015-09-02 original author 'original release' stop_ _Original_release_date 2015-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the MANEC-type domain from Hepatocyte Growth Factor Activator Inhibitor 1 reveals an unexpected PAN/apple domain-type fold ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25510835 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hong Zebin . . 2 Nowakowski Michal E. . 3 Spronk Chris . . 4 Petersen Steen V. . 5 Petersen Jan S. . 6 Kozminski Wiktor . . 7 Mulder Frans . . 8 Jensen Jan K. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'Biochemical Journal' _Journal_volume 466 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 299 _Page_last 309 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MANEC-type domain from Hepatocyte Growth Factor Inhibitor 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $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 entity_1 _Molecular_mass 12837.496 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GADCLNSFTAGVPGFVLDTQ ASVSNGATFLESPTVRRGWD CVRACCTTQNCNLALVELQP DRGEDAIAACFLINCLYEQN FVCKFAPREGFINYLTREVY RSYRQLVDHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 47 GLY 2 48 ALA 3 49 ASP 4 50 CYS 5 51 LEU 6 52 ASN 7 53 SER 8 54 PHE 9 55 THR 10 56 ALA 11 57 GLY 12 58 VAL 13 59 PRO 14 60 GLY 15 61 PHE 16 62 VAL 17 63 LEU 18 64 ASP 19 65 THR 20 66 GLN 21 67 ALA 22 68 SER 23 69 VAL 24 70 SER 25 71 ASN 26 72 GLY 27 73 ALA 28 74 THR 29 75 PHE 30 76 LEU 31 77 GLU 32 78 SER 33 79 PRO 34 80 THR 35 81 VAL 36 82 ARG 37 83 ARG 38 84 GLY 39 85 TRP 40 86 ASP 41 87 CYS 42 88 VAL 43 89 ARG 44 90 ALA 45 91 CYS 46 92 CYS 47 93 THR 48 94 THR 49 95 GLN 50 96 ASN 51 97 CYS 52 98 ASN 53 99 LEU 54 100 ALA 55 101 LEU 56 102 VAL 57 103 GLU 58 104 LEU 59 105 GLN 60 106 PRO 61 107 ASP 62 108 ARG 63 109 GLY 64 110 GLU 65 111 ASP 66 112 ALA 67 113 ILE 68 114 ALA 69 115 ALA 70 116 CYS 71 117 PHE 72 118 LEU 73 119 ILE 74 120 ASN 75 121 CYS 76 122 LEU 77 123 TYR 78 124 GLU 79 125 GLN 80 126 ASN 81 127 PHE 82 128 VAL 83 129 CYS 84 130 LYS 85 131 PHE 86 132 ALA 87 133 PRO 88 134 ARG 89 135 GLU 90 136 GLY 91 137 PHE 92 138 ILE 93 139 ASN 94 140 TYR 95 141 LEU 96 142 THR 97 143 ARG 98 144 GLU 99 145 VAL 100 146 TYR 101 147 ARG 102 148 SER 103 149 TYR 104 150 ARG 105 151 GLN 106 152 LEU 107 153 VAL 108 154 ASP 109 155 HIS 110 156 HIS 111 157 HIS 112 158 HIS 113 159 HIS 114 160 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MSX "The Solution Structure Of The Manec-type Domain From Hepatocyte Growth Factor Inhibitor 1 Reveals An Unexpected Pan/apple Domai" 100.00 114 100.00 100.00 1.13e-78 DBJ BAA25014 "hepatocyte growth factor activator inhibitor [Homo sapiens]" 92.98 513 99.06 99.06 9.09e-66 DBJ BAG37346 "unnamed protein product [Homo sapiens]" 92.98 513 99.06 99.06 8.44e-66 DBJ BAG61968 "unnamed protein product [Homo sapiens]" 92.11 496 99.05 99.05 3.78e-65 GB AAH04140 "Serine peptidase inhibitor, Kunitz type 1 [Homo sapiens]" 92.98 513 99.06 99.06 9.09e-66 GB AAH18702 "Serine peptidase inhibitor, Kunitz type 1 [Homo sapiens]" 92.98 513 99.06 99.06 9.09e-66 GB AAP36093 "serine protease inhibitor, Kunitz type 1 [Homo sapiens]" 92.98 513 99.06 99.06 9.09e-66 GB AAP44001 "hepatocyte growth factor activator inhibitor 1B [Homo sapiens]" 92.98 529 99.06 99.06 1.03e-65 GB AAP88884 "serine protease inhibitor, Kunitz type 1 [synthetic construct]" 92.98 514 99.06 99.06 9.58e-66 REF NP_001027539 "kunitz-type protease inhibitor 1 isoform 2 precursor [Homo sapiens]" 92.98 513 99.06 99.06 9.09e-66 REF NP_003701 "kunitz-type protease inhibitor 1 isoform 2 precursor [Homo sapiens]" 92.98 513 99.06 99.06 9.09e-66 REF NP_857593 "kunitz-type protease inhibitor 1 isoform 1 precursor [Homo sapiens]" 92.98 529 99.06 99.06 1.15e-65 REF XP_003266791 "PREDICTED: kunitz-type protease inhibitor 1 isoform X1 [Nomascus leucogenys]" 92.98 531 97.17 97.17 3.67e-64 REF XP_003314674 "PREDICTED: kunitz-type protease inhibitor 1 isoform X1 [Pan troglodytes]" 92.98 529 99.06 99.06 1.15e-65 SP O43278 "RecName: Full=Kunitz-type protease inhibitor 1; AltName: Full=Hepatocyte growth factor activator inhibitor type 1; Short=HAI-1;" 92.98 529 99.06 99.06 1.15e-65 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 'recombinant technology' . Pichia pastoris . 'pPICZ A' 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 mM '[U-99% 13C; U-99% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' 'NaH2PO4 pH 6.5' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_YASARA2 _Saveframe_category software _Name YASARA2 _Version . loop_ _Vendor _Address _Electronic_address YASARA2-Krieger . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SSA_software_package _Saveframe_category software _Name SSA_software_package _Version . loop_ _Vendor _Address _Electronic_address 'Stanek, Kosinski, Kozminski' . http://nmr.cent3.uw.edu.pl/software stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Plus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DDR2 _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DDR2 _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_4D_HabCab(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HabCab(CO)NH' _Sample_label $sample_1 save_ save_4D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_HBCB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCB(CGCD)HD' _Sample_label $sample_1 save_ save_3D_HBCB(CGCDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY HSQC' _Sample_label $sample_1 save_ save_4D_13Cali,13Caro-edited_HMQC-NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13Cali,13Caro-edited HMQC-NOESY-HSQC' _Sample_label $sample_1 save_ save_4D_13Cali,13Cali-edited_HMQC-NOESY-HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13Cali,13Cali-edited HMQC-NOESY-HMQC' _Sample_label $sample_1 save_ save_4D_15N,13C_edited_HMQC-NOESY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N,13C edited HMQC-NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 48 2 ALA CA C 52.904 0.300 1 2 48 2 ALA CB C 19.222 0.300 1 3 49 3 ASP H H 8.462 0.003 1 4 49 3 ASP CA C 54.277 0.300 1 5 49 3 ASP CB C 41.062 0.300 1 6 49 3 ASP N N 119.661 0.061 1 7 51 5 LEU HA H 4.052 0.020 1 8 51 5 LEU HB2 H 1.667 0.020 1 9 51 5 LEU HB3 H 1.514 0.020 1 10 51 5 LEU HD1 H 0.683 0.020 2 11 51 5 LEU HD2 H 0.683 0.020 2 12 51 5 LEU C C 178.514 0.300 1 13 51 5 LEU CA C 58.049 0.300 1 14 51 5 LEU CB C 41.193 0.300 1 15 51 5 LEU CD1 C 23.622 0.300 2 16 51 5 LEU CD2 C 23.622 0.300 2 17 52 6 ASN H H 7.853 0.005 1 18 52 6 ASN HA H 4.835 0.020 1 19 52 6 ASN HB2 H 2.968 0.020 2 20 52 6 ASN HB3 H 2.968 0.020 2 21 52 6 ASN C C 175.964 0.300 1 22 52 6 ASN CA C 54.096 0.300 1 23 52 6 ASN CB C 38.883 0.300 1 24 52 6 ASN N N 113.819 0.023 1 25 53 7 SER H H 8.023 0.003 1 26 53 7 SER CA C 59.908 0.300 1 27 53 7 SER CB C 64.395 0.300 1 28 53 7 SER N N 114.357 0.045 1 29 54 8 PHE H H 7.731 0.007 1 30 54 8 PHE HB2 H 2.716 0.020 1 31 54 8 PHE HB3 H 3.091 0.020 1 32 54 8 PHE HD1 H 6.976 0.020 3 33 54 8 PHE HD2 H 6.976 0.020 3 34 54 8 PHE C C 175.522 0.300 1 35 54 8 PHE CA C 58.064 0.300 1 36 54 8 PHE CB C 43.053 0.300 1 37 54 8 PHE N N 121.037 0.094 1 38 55 9 THR H H 8.929 0.006 1 39 55 9 THR HA H 4.654 0.020 1 40 55 9 THR HB H 4.061 0.020 1 41 55 9 THR HG2 H 1.217 0.020 1 42 55 9 THR C C 173.301 0.300 1 43 55 9 THR CA C 61.420 0.300 1 44 55 9 THR CB C 71.388 0.300 1 45 55 9 THR CG2 C 22.067 0.300 1 46 55 9 THR N N 116.535 0.060 1 47 56 10 ALA H H 8.907 0.003 1 48 56 10 ALA HA H 4.315 0.020 1 49 56 10 ALA HB H 1.377 0.020 1 50 56 10 ALA C C 178.305 0.300 1 51 56 10 ALA CA C 52.871 0.300 1 52 56 10 ALA CB C 19.324 0.300 1 53 56 10 ALA N N 129.359 0.081 1 54 57 11 GLY H H 7.978 0.005 1 55 57 11 GLY CA C 44.611 0.300 1 56 57 11 GLY N N 106.331 0.091 1 57 59 13 PRO HA H 4.324 0.020 1 58 59 13 PRO HG2 H 2.328 0.020 1 59 59 13 PRO HG3 H 2.163 0.020 1 60 59 13 PRO HD2 H 4.036 0.020 1 61 59 13 PRO HD3 H 3.781 0.020 1 62 59 13 PRO C C 177.466 0.300 1 63 59 13 PRO CA C 64.484 0.300 1 64 59 13 PRO CB C 31.735 0.300 1 65 59 13 PRO CG C 27.557 0.300 1 66 59 13 PRO CD C 51.343 0.300 1 67 60 14 GLY H H 8.402 0.004 1 68 60 14 GLY HA2 H 4.308 0.020 1 69 60 14 GLY HA3 H 4.183 0.020 1 70 60 14 GLY C C 173.555 0.300 1 71 60 14 GLY CA C 45.541 0.300 1 72 60 14 GLY N N 109.688 0.023 1 73 61 15 PHE H H 7.957 0.004 1 74 61 15 PHE HB2 H 2.717 0.020 1 75 61 15 PHE HB3 H 2.728 0.020 1 76 61 15 PHE C C 175.146 0.300 1 77 61 15 PHE CA C 58.282 0.300 1 78 61 15 PHE CB C 38.699 0.300 1 79 61 15 PHE N N 122.491 0.114 1 80 62 16 VAL H H 7.994 0.008 1 81 62 16 VAL HA H 5.085 0.020 1 82 62 16 VAL HB H 1.964 0.020 1 83 62 16 VAL HG1 H 0.854 0.020 1 84 62 16 VAL HG2 H 0.837 0.020 1 85 62 16 VAL C C 174.937 0.300 1 86 62 16 VAL CA C 59.708 0.300 1 87 62 16 VAL CB C 36.432 0.300 1 88 62 16 VAL CG1 C 21.739 0.300 1 89 62 16 VAL CG2 C 20.177 0.300 1 90 62 16 VAL N N 121.128 0.086 1 91 63 17 LEU H H 7.572 0.004 1 92 63 17 LEU HA H 3.316 0.020 1 93 63 17 LEU HB2 H 1.635 0.020 2 94 63 17 LEU HB3 H 1.635 0.020 2 95 63 17 LEU HG H 1.604 0.020 1 96 63 17 LEU HD1 H 1.211 0.020 1 97 63 17 LEU HD2 H 0.818 0.020 1 98 63 17 LEU C C 175.278 0.300 1 99 63 17 LEU CA C 56.288 0.300 1 100 63 17 LEU CB C 44.118 0.300 1 101 63 17 LEU CG C 27.558 0.300 1 102 63 17 LEU CD1 C 26.309 0.300 1 103 63 17 LEU CD2 C 25.578 0.300 1 104 63 17 LEU N N 124.386 0.079 1 105 64 18 ASP H H 8.552 0.007 1 106 64 18 ASP C C 177.801 0.300 1 107 64 18 ASP CA C 51.721 0.300 1 108 64 18 ASP CB C 40.398 0.300 1 109 64 18 ASP N N 126.746 0.125 1 110 65 19 THR C C 175.002 0.300 1 111 65 19 THR CB C 67.919 0.300 1 112 65 19 THR CG2 C 22.239 0.300 1 113 66 20 GLN H H 8.447 0.005 1 114 66 20 GLN HA H 3.877 0.020 1 115 66 20 GLN HB2 H 1.992 0.020 1 116 66 20 GLN HB3 H 2.285 0.020 1 117 66 20 GLN C C 178.901 0.300 1 118 66 20 GLN CA C 59.416 0.300 1 119 66 20 GLN CB C 27.924 0.300 1 120 66 20 GLN N N 120.804 0.053 1 121 67 21 ALA H H 7.791 0.003 1 122 67 21 ALA HA H 3.957 0.020 1 123 67 21 ALA HB H 1.117 0.020 1 124 67 21 ALA C C 176.777 0.300 1 125 67 21 ALA CA C 54.324 0.300 1 126 67 21 ALA CB C 18.620 0.300 1 127 67 21 ALA N N 121.267 0.052 1 128 68 22 SER H H 7.785 0.007 1 129 68 22 SER HA H 4.061 0.020 1 130 68 22 SER C C 175.875 0.300 1 131 68 22 SER CA C 62.970 0.300 1 132 68 22 SER CB C 61.330 0.300 1 133 68 22 SER N N 113.339 0.113 1 134 69 23 VAL H H 8.572 0.005 1 135 69 23 VAL HA H 4.076 0.020 1 136 69 23 VAL HB H 2.037 0.020 1 137 69 23 VAL HG1 H 0.934 0.020 1 138 69 23 VAL HG2 H 0.928 0.020 1 139 69 23 VAL C C 176.384 0.300 1 140 69 23 VAL CA C 65.731 0.300 1 141 69 23 VAL CB C 31.489 0.300 1 142 69 23 VAL CG1 C 21.812 0.300 1 143 69 23 VAL CG2 C 20.684 0.300 1 144 69 23 VAL N N 125.140 0.076 1 145 70 24 SER H H 7.951 0.003 1 146 70 24 SER HA H 4.229 0.020 1 147 70 24 SER HB2 H 3.895 0.020 1 148 70 24 SER HB3 H 4.200 0.020 1 149 70 24 SER C C 174.101 0.300 1 150 70 24 SER CA C 61.627 0.300 1 151 70 24 SER N N 116.704 0.054 1 152 71 25 ASN H H 7.131 0.004 1 153 71 25 ASN HA H 4.802 0.020 1 154 71 25 ASN HB2 H 3.034 0.020 1 155 71 25 ASN HB3 H 2.657 0.020 1 156 71 25 ASN C C 174.332 0.300 1 157 71 25 ASN CA C 52.439 0.300 1 158 71 25 ASN CB C 40.467 0.300 1 159 71 25 ASN N N 117.576 0.091 1 160 72 26 GLY H H 7.338 0.005 1 161 72 26 GLY HA2 H 3.926 0.020 1 162 72 26 GLY HA3 H 3.212 0.020 1 163 72 26 GLY C C 174.710 0.300 1 164 72 26 GLY CA C 44.549 0.300 1 165 72 26 GLY N N 103.925 0.066 1 166 73 27 ALA H H 8.032 0.003 1 167 73 27 ALA HA H 4.172 0.020 1 168 73 27 ALA HB H 0.942 0.020 1 169 73 27 ALA C C 175.896 0.300 1 170 73 27 ALA CA C 52.673 0.300 1 171 73 27 ALA CB C 20.056 0.300 1 172 73 27 ALA N N 124.942 0.032 1 173 74 28 THR H H 8.530 0.004 1 174 74 28 THR HA H 4.678 0.020 1 175 74 28 THR HG2 H 1.200 0.020 1 176 74 28 THR C C 173.339 0.300 1 177 74 28 THR CA C 61.545 0.300 1 178 74 28 THR CB C 71.319 0.300 1 179 74 28 THR CG2 C 21.800 0.300 1 180 74 28 THR N N 113.423 0.025 1 181 75 29 PHE H H 9.146 0.012 1 182 75 29 PHE HA H 4.604 0.020 1 183 75 29 PHE HB2 H 3.143 0.020 1 184 75 29 PHE HB3 H 3.556 0.020 1 185 75 29 PHE HD1 H 7.283 0.020 3 186 75 29 PHE HD2 H 7.283 0.020 3 187 75 29 PHE C C 174.623 0.300 1 188 75 29 PHE CA C 57.616 0.300 1 189 75 29 PHE CB C 38.675 0.300 1 190 75 29 PHE N N 128.180 0.116 1 191 76 30 LEU H H 8.635 0.005 1 192 76 30 LEU HA H 4.351 0.020 1 193 76 30 LEU HB2 H 1.656 0.020 2 194 76 30 LEU HB3 H 1.656 0.020 2 195 76 30 LEU HD1 H 0.949 0.020 1 196 76 30 LEU HD2 H 0.615 0.020 1 197 76 30 LEU C C 176.339 0.300 1 198 76 30 LEU CA C 55.983 0.300 1 199 76 30 LEU CB C 42.330 0.300 1 200 76 30 LEU CD1 C 22.421 0.300 1 201 76 30 LEU CD2 C 26.399 0.300 1 202 76 30 LEU N N 127.849 0.044 1 203 77 31 GLU H H 7.252 0.004 1 204 77 31 GLU HA H 4.408 0.020 1 205 77 31 GLU HB2 H 2.156 0.020 2 206 77 31 GLU HB3 H 2.156 0.020 2 207 77 31 GLU C C 174.734 0.300 1 208 77 31 GLU CA C 56.353 0.300 1 209 77 31 GLU CB C 33.207 0.300 1 210 77 31 GLU N N 115.131 0.025 1 211 78 32 SER H H 9.033 0.004 1 212 78 32 SER HA H 5.561 0.020 1 213 78 32 SER HB2 H 3.956 0.020 2 214 78 32 SER HB3 H 3.956 0.020 2 215 78 32 SER C C 171.968 0.300 1 216 78 32 SER CA C 54.061 0.300 1 217 78 32 SER CB C 64.074 0.300 1 218 78 32 SER N N 118.016 0.052 1 219 79 33 PRO HB2 H 2.310 0.020 2 220 79 33 PRO HB3 H 2.310 0.020 2 221 79 33 PRO HD2 H 3.691 0.020 2 222 79 33 PRO HD3 H 3.691 0.020 2 223 79 33 PRO CA C 62.600 0.300 1 224 79 33 PRO CB C 32.410 0.300 1 225 79 33 PRO CD C 50.700 0.300 1 226 80 34 THR H H 8.670 0.006 1 227 80 34 THR HA H 4.342 0.020 1 228 80 34 THR HG2 H 1.207 0.020 1 229 80 34 THR C C 174.494 0.300 1 230 80 34 THR CA C 61.453 0.300 1 231 80 34 THR CB C 67.797 0.300 1 232 80 34 THR CG2 C 21.613 0.300 1 233 80 34 THR N N 118.079 0.067 1 234 81 35 VAL H H 7.448 0.004 1 235 81 35 VAL HA H 4.607 0.020 1 236 81 35 VAL C C 175.518 0.300 1 237 81 35 VAL CA C 59.114 0.300 1 238 81 35 VAL CB C 34.595 0.300 1 239 81 35 VAL N N 117.395 0.069 1 240 82 36 ARG H H 8.710 0.019 1 241 82 36 ARG HA H 4.521 0.020 1 242 82 36 ARG HB2 H 2.069 0.020 2 243 82 36 ARG HB3 H 2.069 0.020 2 244 82 36 ARG HG2 H 1.750 0.020 2 245 82 36 ARG HG3 H 1.750 0.020 2 246 82 36 ARG HD2 H 3.196 0.020 2 247 82 36 ARG HD3 H 3.196 0.020 2 248 82 36 ARG C C 176.992 0.300 1 249 82 36 ARG CA C 56.385 0.300 1 250 82 36 ARG CB C 31.602 0.300 1 251 82 36 ARG CG C 26.894 0.300 1 252 82 36 ARG CD C 43.026 0.300 1 253 82 36 ARG N N 117.852 0.273 1 254 83 37 ARG H H 7.292 0.020 1 255 83 37 ARG HA H 5.322 0.020 1 256 83 37 ARG HB2 H 2.122 0.020 2 257 83 37 ARG HB3 H 2.122 0.020 2 258 83 37 ARG HG2 H 1.671 0.020 1 259 83 37 ARG HG3 H 1.764 0.020 1 260 83 37 ARG HD2 H 3.262 0.020 2 261 83 37 ARG HD3 H 3.262 0.020 2 262 83 37 ARG C C 177.379 0.300 1 263 83 37 ARG CA C 53.684 0.300 1 264 83 37 ARG CB C 33.041 0.300 1 265 83 37 ARG CG C 26.789 0.300 1 266 83 37 ARG CD C 43.399 0.300 1 267 83 37 ARG N N 117.035 0.300 1 268 84 38 GLY H H 9.255 0.004 1 269 84 38 GLY HA2 H 3.490 0.020 1 270 84 38 GLY HA3 H 4.167 0.020 1 271 84 38 GLY C C 176.940 0.300 1 272 84 38 GLY CA C 48.672 0.300 1 273 84 38 GLY N N 114.911 0.086 1 274 85 39 TRP H H 9.963 0.007 1 275 85 39 TRP HA H 4.167 0.020 1 276 85 39 TRP HB2 H 3.042 0.020 1 277 85 39 TRP HB3 H 3.129 0.020 1 278 85 39 TRP HD1 H 7.094 0.020 1 279 85 39 TRP HE1 H 9.969 0.003 1 280 85 39 TRP HZ2 H 7.392 0.020 1 281 85 39 TRP C C 178.272 0.300 1 282 85 39 TRP CA C 60.045 0.300 1 283 85 39 TRP CB C 29.217 0.300 1 284 85 39 TRP N N 121.810 0.060 1 285 85 39 TRP NE1 N 128.338 0.071 1 286 86 40 ASP H H 6.934 0.004 1 287 86 40 ASP HA H 4.393 0.020 1 288 86 40 ASP HB2 H 2.833 0.020 2 289 86 40 ASP HB3 H 2.833 0.020 2 290 86 40 ASP C C 178.803 0.300 1 291 86 40 ASP CA C 57.054 0.300 1 292 86 40 ASP CB C 40.733 0.300 1 293 86 40 ASP N N 116.400 0.079 1 294 87 41 CYS H H 7.603 0.005 1 295 87 41 CYS HA H 4.250 0.020 1 296 87 41 CYS HB2 H 2.635 0.020 1 297 87 41 CYS HB3 H 3.111 0.020 1 298 87 41 CYS C C 174.956 0.300 1 299 87 41 CYS CA C 57.147 0.300 1 300 87 41 CYS CB C 37.485 0.300 1 301 87 41 CYS N N 122.454 0.096 1 302 88 42 VAL H H 7.192 0.005 1 303 88 42 VAL HA H 2.458 0.020 1 304 88 42 VAL HB H 1.392 0.020 1 305 88 42 VAL HG1 H -0.297 0.020 1 306 88 42 VAL HG2 H -0.313 0.020 1 307 88 42 VAL C C 177.413 0.300 1 308 88 42 VAL CA C 66.976 0.300 1 309 88 42 VAL CB C 30.242 0.300 1 310 88 42 VAL CG1 C 21.782 0.300 1 311 88 42 VAL CG2 C 20.763 0.300 1 312 88 42 VAL N N 119.192 0.084 1 313 89 43 ARG H H 7.971 0.004 1 314 89 43 ARG HA H 3.680 0.020 1 315 89 43 ARG HG2 H 1.498 0.020 2 316 89 43 ARG HG3 H 1.498 0.020 2 317 89 43 ARG HD2 H 3.143 0.020 2 318 89 43 ARG HD3 H 3.143 0.020 2 319 89 43 ARG C C 178.677 0.300 1 320 89 43 ARG CA C 59.955 0.300 1 321 89 43 ARG CB C 29.791 0.300 1 322 89 43 ARG CG C 28.530 0.300 1 323 89 43 ARG CD C 43.250 0.300 1 324 89 43 ARG N N 118.185 0.105 1 325 90 44 ALA H H 7.453 0.003 1 326 90 44 ALA HA H 4.075 0.020 1 327 90 44 ALA HB H 1.438 0.020 1 328 90 44 ALA C C 177.416 0.300 1 329 90 44 ALA CA C 54.254 0.300 1 330 90 44 ALA CB C 17.436 0.300 1 331 90 44 ALA N N 120.815 0.050 1 332 91 45 CYS H H 7.944 0.005 1 333 91 45 CYS HA H 4.371 0.020 1 334 91 45 CYS HB2 H 3.115 0.020 1 335 91 45 CYS HB3 H 2.999 0.020 1 336 91 45 CYS C C 176.654 0.300 1 337 91 45 CYS CA C 57.695 0.300 1 338 91 45 CYS CB C 37.704 0.300 1 339 91 45 CYS N N 120.380 0.040 1 340 92 46 CYS H H 8.315 0.004 1 341 92 46 CYS HA H 4.404 0.020 1 342 92 46 CYS HB2 H 3.456 0.020 1 343 92 46 CYS HB3 H 3.374 0.020 1 344 92 46 CYS C C 175.628 0.300 1 345 92 46 CYS CA C 58.706 0.300 1 346 92 46 CYS CB C 42.149 0.300 1 347 92 46 CYS N N 116.270 0.062 1 348 93 47 THR H H 7.445 0.004 1 349 93 47 THR HA H 4.481 0.020 1 350 93 47 THR HG2 H 1.232 0.020 1 351 93 47 THR C C 173.606 0.300 1 352 93 47 THR CA C 61.402 0.300 1 353 93 47 THR CB C 69.046 0.300 1 354 93 47 THR CG2 C 21.509 0.300 1 355 93 47 THR N N 107.283 0.065 1 356 94 48 THR H H 7.553 0.007 1 357 94 48 THR HA H 4.398 0.020 1 358 94 48 THR HB H 4.040 0.020 1 359 94 48 THR HG2 H 1.182 0.020 1 360 94 48 THR C C 173.493 0.300 1 361 94 48 THR CA C 62.726 0.300 1 362 94 48 THR CB C 69.704 0.300 1 363 94 48 THR CG2 C 21.561 0.300 1 364 94 48 THR N N 121.432 0.049 1 365 95 49 GLN H H 8.812 0.005 1 366 95 49 GLN HA H 3.944 0.020 1 367 95 49 GLN HB2 H 2.030 0.020 2 368 95 49 GLN HB3 H 2.030 0.020 2 369 95 49 GLN HG2 H 2.402 0.020 2 370 95 49 GLN HG3 H 2.402 0.020 2 371 95 49 GLN C C 176.293 0.300 1 372 95 49 GLN CA C 58.040 0.300 1 373 95 49 GLN CB C 28.256 0.300 1 374 95 49 GLN CG C 33.649 0.300 1 375 95 49 GLN N N 129.410 0.073 1 376 96 50 ASN H H 8.791 0.006 1 377 96 50 ASN HA H 4.199 0.020 1 378 96 50 ASN HB2 H 3.166 0.020 1 379 96 50 ASN HB3 H 3.293 0.020 1 380 96 50 ASN C C 172.260 0.300 1 381 96 50 ASN CA C 55.567 0.300 1 382 96 50 ASN CB C 36.837 0.300 1 383 96 50 ASN N N 115.015 0.054 1 384 97 51 CYS H H 7.651 0.007 1 385 97 51 CYS HA H 4.101 0.020 1 386 97 51 CYS HB2 H 2.832 0.020 2 387 97 51 CYS HB3 H 2.832 0.020 2 388 97 51 CYS C C 175.025 0.300 1 389 97 51 CYS CA C 58.148 0.300 1 390 97 51 CYS CB C 43.234 0.300 1 391 97 51 CYS N N 115.830 0.071 1 392 98 52 ASN H H 8.736 0.006 1 393 98 52 ASN HA H 5.133 0.020 1 394 98 52 ASN HB2 H 3.311 0.020 1 395 98 52 ASN HB3 H 2.811 0.020 1 396 98 52 ASN C C 171.892 0.300 1 397 98 52 ASN CA C 53.194 0.300 1 398 98 52 ASN CB C 39.948 0.300 1 399 98 52 ASN N N 125.148 0.070 1 400 99 53 LEU H H 8.200 0.006 1 401 99 53 LEU C C 173.084 0.300 1 402 99 53 LEU CA C 56.120 0.300 1 403 99 53 LEU CB C 44.328 0.300 1 404 99 53 LEU N N 120.898 0.063 1 405 100 54 ALA H H 9.156 0.020 1 406 100 54 ALA HB H 1.251 0.020 1 407 100 54 ALA C C 174.938 0.300 1 408 100 54 ALA CA C 49.747 0.300 1 409 100 54 ALA CB C 20.714 0.300 1 410 100 54 ALA N N 128.085 0.300 1 411 101 55 LEU H H 9.578 0.008 1 412 101 55 LEU HA H 5.142 0.020 1 413 101 55 LEU HB2 H 1.360 0.020 1 414 101 55 LEU HB3 H 1.360 0.020 1 415 101 55 LEU HD1 H 1.177 0.020 1 416 101 55 LEU HD2 H 0.742 0.020 1 417 101 55 LEU C C 174.379 0.300 1 418 101 55 LEU CA C 53.853 0.300 1 419 101 55 LEU CB C 45.307 0.300 1 420 101 55 LEU CD1 C 24.556 0.300 1 421 101 55 LEU CD2 C 25.978 0.300 1 422 101 55 LEU N N 128.723 0.079 1 423 102 56 VAL H H 9.297 0.006 1 424 102 56 VAL HA H 5.528 0.020 1 425 102 56 VAL HB H 2.217 0.020 1 426 102 56 VAL HG1 H 0.951 0.020 1 427 102 56 VAL HG2 H 1.070 0.020 1 428 102 56 VAL C C 173.660 0.300 1 429 102 56 VAL CA C 58.620 0.300 1 430 102 56 VAL CB C 34.273 0.300 1 431 102 56 VAL CG1 C 20.665 0.300 1 432 102 56 VAL CG2 C 23.399 0.300 1 433 102 56 VAL N N 119.417 0.062 1 434 103 57 GLU H H 7.749 0.006 1 435 103 57 GLU HA H 3.865 0.020 1 436 103 57 GLU C C 176.319 0.300 1 437 103 57 GLU CA C 54.101 0.300 1 438 103 57 GLU CB C 32.201 0.300 1 439 103 57 GLU N N 124.427 0.078 1 440 104 58 LEU H H 8.323 0.004 1 441 104 58 LEU HA H 4.320 0.020 1 442 104 58 LEU HB2 H 1.490 0.020 2 443 104 58 LEU HB3 H 1.490 0.020 2 444 104 58 LEU HD1 H 0.840 0.020 2 445 104 58 LEU HD2 H 0.840 0.020 2 446 104 58 LEU C C 176.593 0.300 1 447 104 58 LEU CA C 56.084 0.300 1 448 104 58 LEU CB C 42.391 0.300 1 449 104 58 LEU CG C 24.828 0.300 1 450 104 58 LEU CD1 C 22.402 0.300 2 451 104 58 LEU CD2 C 22.402 0.300 2 452 104 58 LEU N N 127.294 0.057 1 453 105 59 GLN H H 8.095 0.006 1 454 105 59 GLN C C 172.868 0.300 1 455 105 59 GLN CA C 53.406 0.300 1 456 105 59 GLN CB C 29.729 0.300 1 457 105 59 GLN N N 121.361 0.071 1 458 106 60 PRO HA H 4.409 0.020 1 459 106 60 PRO HB2 H 2.340 0.020 2 460 106 60 PRO HB3 H 2.340 0.020 2 461 106 60 PRO HG2 H 2.025 0.020 2 462 106 60 PRO HG3 H 2.025 0.020 2 463 106 60 PRO HD2 H 3.539 0.020 1 464 106 60 PRO HD3 H 3.729 0.020 1 465 106 60 PRO C C 177.770 0.300 1 466 106 60 PRO CA C 64.485 0.300 1 467 106 60 PRO CB C 31.768 0.300 1 468 106 60 PRO CG C 27.245 0.300 1 469 106 60 PRO CD C 50.504 0.300 1 470 107 61 ASP H H 8.638 0.005 1 471 107 61 ASP HA H 4.440 0.020 1 472 107 61 ASP HB2 H 2.712 0.020 2 473 107 61 ASP HB3 H 2.712 0.020 2 474 107 61 ASP C C 176.749 0.300 1 475 107 61 ASP CA C 55.455 0.300 1 476 107 61 ASP CB C 39.888 0.300 1 477 107 61 ASP N N 116.484 0.032 1 478 108 62 ARG H H 7.905 0.004 1 479 108 62 ARG HA H 4.490 0.020 1 480 108 62 ARG HB2 H 2.038 0.020 2 481 108 62 ARG HB3 H 2.038 0.020 2 482 108 62 ARG HG2 H 1.629 0.020 2 483 108 62 ARG HG3 H 1.629 0.020 2 484 108 62 ARG HD2 H 3.203 0.020 2 485 108 62 ARG HD3 H 3.203 0.020 2 486 108 62 ARG C C 176.111 0.300 1 487 108 62 ARG CA C 55.265 0.300 1 488 108 62 ARG CB C 31.076 0.300 1 489 108 62 ARG CG C 27.415 0.300 1 490 108 62 ARG CD C 42.965 0.300 1 491 108 62 ARG N N 117.895 0.061 1 492 109 63 GLY H H 7.753 0.003 1 493 109 63 GLY HA2 H 4.400 0.020 1 494 109 63 GLY HA3 H 3.570 0.020 1 495 109 63 GLY C C 173.949 0.300 1 496 109 63 GLY CA C 44.551 0.300 1 497 109 63 GLY N N 108.307 0.046 1 498 110 64 GLU H H 8.509 0.019 1 499 110 64 GLU HA H 4.091 0.020 1 500 110 64 GLU C C 177.045 0.300 1 501 110 64 GLU CA C 58.282 0.300 1 502 110 64 GLU CB C 29.673 0.300 1 503 110 64 GLU N N 120.035 0.150 1 504 111 65 ASP H H 8.916 0.004 1 505 111 65 ASP HA H 4.570 0.020 1 506 111 65 ASP HB2 H 2.537 0.020 1 507 111 65 ASP HB3 H 2.871 0.020 1 508 111 65 ASP C C 175.089 0.300 1 509 111 65 ASP CA C 54.591 0.300 1 510 111 65 ASP CB C 42.432 0.300 1 511 111 65 ASP N N 121.160 0.038 1 512 112 66 ALA H H 7.361 0.004 1 513 112 66 ALA HB H 1.377 0.020 1 514 112 66 ALA C C 178.120 0.300 1 515 112 66 ALA CA C 53.259 0.300 1 516 112 66 ALA CB C 19.770 0.300 1 517 112 66 ALA N N 122.130 0.079 1 518 113 67 ILE H H 7.667 0.004 1 519 113 67 ILE HA H 4.886 0.020 1 520 113 67 ILE C C 174.258 0.300 1 521 113 67 ILE CA C 59.512 0.300 1 522 113 67 ILE CB C 41.848 0.300 1 523 113 67 ILE CG1 C 24.412 0.300 1 524 113 67 ILE CG2 C 17.944 0.300 1 525 113 67 ILE N N 113.780 0.114 1 526 114 68 ALA H H 8.904 0.006 1 527 114 68 ALA HB H 1.159 0.020 1 528 114 68 ALA C C 176.984 0.300 1 529 114 68 ALA CA C 51.564 0.300 1 530 114 68 ALA CB C 20.582 0.300 1 531 114 68 ALA N N 122.673 0.074 1 532 115 69 ALA H H 7.182 0.005 1 533 115 69 ALA HA H 4.355 0.020 1 534 115 69 ALA HB H 1.308 0.020 1 535 115 69 ALA C C 174.138 0.300 1 536 115 69 ALA CA C 52.320 0.300 1 537 115 69 ALA CB C 22.983 0.300 1 538 115 69 ALA N N 116.486 0.044 1 539 116 70 CYS H H 8.298 0.009 1 540 116 70 CYS HA H 5.331 0.020 1 541 116 70 CYS HB2 H 2.610 0.020 1 542 116 70 CYS HB3 H 2.874 0.020 1 543 116 70 CYS C C 176.609 0.300 1 544 116 70 CYS CA C 53.949 0.300 1 545 116 70 CYS CB C 40.384 0.300 1 546 116 70 CYS N N 120.099 0.115 1 547 117 71 PHE H H 9.712 0.007 1 548 117 71 PHE HA H 5.199 0.020 1 549 117 71 PHE HB2 H 3.019 0.020 2 550 117 71 PHE HB3 H 3.019 0.020 2 551 117 71 PHE HD1 H 7.238 0.020 3 552 117 71 PHE HD2 H 7.238 0.020 3 553 117 71 PHE C C 173.385 0.300 1 554 117 71 PHE CA C 56.254 0.300 1 555 117 71 PHE CB C 41.681 0.300 1 556 117 71 PHE N N 126.406 0.057 1 557 118 72 LEU H H 8.719 0.005 1 558 118 72 LEU HA H 5.166 0.020 1 559 118 72 LEU HB2 H 1.968 0.020 2 560 118 72 LEU HB3 H 1.968 0.020 2 561 118 72 LEU HG H 1.675 0.020 1 562 118 72 LEU HD1 H 0.858 0.020 2 563 118 72 LEU HD2 H 0.858 0.020 2 564 118 72 LEU C C 175.097 0.300 1 565 118 72 LEU CA C 53.904 0.300 1 566 118 72 LEU CB C 42.298 0.300 1 567 118 72 LEU CG C 26.483 0.300 1 568 118 72 LEU CD1 C 23.191 0.300 2 569 118 72 LEU CD2 C 23.191 0.300 2 570 118 72 LEU N N 122.119 0.134 1 571 119 73 ILE H H 8.986 0.005 1 572 119 73 ILE HA H 4.877 0.020 1 573 119 73 ILE HB H 2.076 0.020 1 574 119 73 ILE HG12 H 1.188 0.020 2 575 119 73 ILE HG13 H 1.188 0.020 2 576 119 73 ILE HG2 H 0.714 0.020 1 577 119 73 ILE HD1 H 0.573 0.020 1 578 119 73 ILE C C 173.825 0.300 1 579 119 73 ILE CA C 59.107 0.300 1 580 119 73 ILE CB C 41.510 0.300 1 581 119 73 ILE CG1 C 27.635 0.300 1 582 119 73 ILE CG2 C 18.409 0.300 1 583 119 73 ILE CD1 C 12.247 0.300 1 584 119 73 ILE N N 125.324 0.094 1 585 120 74 ASN H H 8.694 0.006 1 586 120 74 ASN HA H 5.390 0.020 1 587 120 74 ASN HB2 H 2.970 0.020 1 588 120 74 ASN HB3 H 3.165 0.020 1 589 120 74 ASN C C 176.098 0.300 1 590 120 74 ASN CA C 51.457 0.300 1 591 120 74 ASN CB C 39.918 0.300 1 592 120 74 ASN N N 121.534 0.092 1 593 121 75 CYS H H 10.668 0.006 1 594 121 75 CYS HA H 4.483 0.020 1 595 121 75 CYS HB2 H 3.007 0.020 2 596 121 75 CYS HB3 H 3.007 0.020 2 597 121 75 CYS C C 173.195 0.300 1 598 121 75 CYS CA C 55.764 0.300 1 599 121 75 CYS CB C 41.707 0.300 1 600 121 75 CYS N N 122.779 0.056 1 601 122 76 LEU H H 8.256 0.008 1 602 122 76 LEU HA H 5.365 0.020 1 603 122 76 LEU HB2 H 2.030 0.020 2 604 122 76 LEU HB3 H 2.030 0.020 2 605 122 76 LEU HG H 1.614 0.020 1 606 122 76 LEU HD1 H 0.793 0.020 2 607 122 76 LEU HD2 H 0.793 0.020 2 608 122 76 LEU C C 176.743 0.300 1 609 122 76 LEU CA C 53.664 0.300 1 610 122 76 LEU CB C 44.234 0.300 1 611 122 76 LEU CG C 26.929 0.300 1 612 122 76 LEU CD1 C 23.169 0.300 2 613 122 76 LEU CD2 C 23.169 0.300 2 614 122 76 LEU N N 121.063 0.086 1 615 123 77 TYR H H 8.990 0.020 1 616 123 77 TYR HA H 4.043 0.020 1 617 123 77 TYR HB2 H 2.843 0.020 2 618 123 77 TYR HB3 H 2.843 0.020 2 619 123 77 TYR C C 173.633 0.300 1 620 123 77 TYR CA C 57.888 0.300 1 621 123 77 TYR CB C 41.081 0.300 1 622 123 77 TYR N N 123.081 0.300 1 623 124 78 GLU H H 9.135 0.020 1 624 124 78 GLU HA H 3.550 0.020 1 625 124 78 GLU HB2 H 1.522 0.020 1 626 124 78 GLU HB3 H 1.756 0.020 1 627 124 78 GLU HG2 H 1.856 0.020 2 628 124 78 GLU HG3 H 1.856 0.020 2 629 124 78 GLU C C 174.835 0.300 1 630 124 78 GLU CA C 57.632 0.300 1 631 124 78 GLU CB C 26.895 0.300 1 632 124 78 GLU CG C 35.706 0.300 1 633 124 78 GLU N N 128.742 0.300 1 634 125 79 GLN H H 8.390 0.005 1 635 125 79 GLN HA H 3.721 0.020 1 636 125 79 GLN HB2 H 2.336 0.020 2 637 125 79 GLN HB3 H 2.336 0.020 2 638 125 79 GLN C C 174.627 0.300 1 639 125 79 GLN CA C 58.039 0.300 1 640 125 79 GLN CB C 27.328 0.300 1 641 125 79 GLN N N 108.066 0.075 1 642 126 80 ASN H H 8.092 0.005 1 643 126 80 ASN HB2 H 2.930 0.020 1 644 126 80 ASN HB3 H 2.709 0.020 1 645 126 80 ASN C C 173.713 0.300 1 646 126 80 ASN CA C 52.189 0.300 1 647 126 80 ASN CB C 40.801 0.300 1 648 126 80 ASN N N 118.528 0.040 1 649 127 81 PHE H H 9.026 0.005 1 650 127 81 PHE HA H 5.037 0.020 1 651 127 81 PHE HB2 H 3.079 0.020 1 652 127 81 PHE HB3 H 3.280 0.020 1 653 127 81 PHE C C 177.125 0.300 1 654 127 81 PHE CA C 58.413 0.300 1 655 127 81 PHE CB C 39.244 0.300 1 656 127 81 PHE N N 124.680 0.109 1 657 128 82 VAL H H 8.364 0.006 1 658 128 82 VAL C C 175.886 0.300 1 659 128 82 VAL CA C 60.919 0.300 1 660 128 82 VAL CB C 33.194 0.300 1 661 128 82 VAL N N 119.455 0.045 1 662 129 83 CYS H H 5.390 0.020 1 663 129 83 CYS HA H 3.477 0.020 1 664 129 83 CYS HB2 H 1.938 0.020 1 665 129 83 CYS HB3 H 3.011 0.020 1 666 129 83 CYS C C 170.569 0.300 1 667 129 83 CYS CA C 56.150 0.300 1 668 129 83 CYS CB C 44.617 0.300 1 669 129 83 CYS N N 116.130 0.300 1 670 130 84 LYS H H 8.066 0.005 1 671 130 84 LYS HA H 4.561 0.020 1 672 130 84 LYS HB2 H 1.884 0.020 2 673 130 84 LYS HB3 H 1.884 0.020 2 674 130 84 LYS HG2 H 1.221 0.020 2 675 130 84 LYS HG3 H 1.221 0.020 2 676 130 84 LYS HD2 H 1.549 0.020 2 677 130 84 LYS HD3 H 1.549 0.020 2 678 130 84 LYS C C 176.853 0.300 1 679 130 84 LYS CA C 53.887 0.300 1 680 130 84 LYS CB C 35.642 0.300 1 681 130 84 LYS CG C 24.276 0.300 1 682 130 84 LYS CD C 28.686 0.300 1 683 130 84 LYS N N 120.071 0.113 1 684 131 85 PHE H H 8.714 0.007 1 685 131 85 PHE HA H 4.607 0.020 1 686 131 85 PHE HB2 H 2.504 0.020 1 687 131 85 PHE HB3 H 2.165 0.020 1 688 131 85 PHE HD1 H 6.992 0.020 3 689 131 85 PHE HD2 H 6.992 0.020 3 690 131 85 PHE C C 174.013 0.300 1 691 131 85 PHE CA C 57.711 0.300 1 692 131 85 PHE CB C 44.080 0.300 1 693 131 85 PHE N N 118.415 0.064 1 694 132 86 ALA H H 9.295 0.007 1 695 132 86 ALA HA H 4.617 0.020 1 696 132 86 ALA HB H 1.347 0.020 1 697 132 86 ALA C C 174.352 0.300 1 698 132 86 ALA CA C 51.441 0.300 1 699 132 86 ALA CB C 20.464 0.300 1 700 132 86 ALA N N 124.209 0.081 1 701 133 87 PRO HA H 4.883 0.020 1 702 133 87 PRO HB2 H 2.265 0.020 2 703 133 87 PRO HB3 H 2.265 0.020 2 704 133 87 PRO HG2 H 1.999 0.020 2 705 133 87 PRO HG3 H 1.999 0.020 2 706 133 87 PRO HD2 H 3.709 0.020 2 707 133 87 PRO HD3 H 3.709 0.020 2 708 133 87 PRO C C 173.923 0.300 1 709 133 87 PRO CA C 63.071 0.300 1 710 133 87 PRO CB C 31.603 0.300 1 711 133 87 PRO CG C 27.757 0.300 1 712 133 87 PRO CD C 50.666 0.300 1 713 134 88 ARG H H 8.672 0.011 1 714 134 88 ARG HA H 4.255 0.020 1 715 134 88 ARG HB2 H 1.668 0.020 1 716 134 88 ARG HB3 H 2.301 0.020 1 717 134 88 ARG HG2 H 1.466 0.020 2 718 134 88 ARG HG3 H 1.466 0.020 2 719 134 88 ARG HD2 H 2.698 0.020 1 720 134 88 ARG HD3 H 2.156 0.020 1 721 134 88 ARG C C 177.065 0.300 1 722 134 88 ARG CA C 57.164 0.300 1 723 134 88 ARG CB C 32.183 0.300 1 724 134 88 ARG CG C 26.958 0.300 1 725 134 88 ARG CD C 43.607 0.300 1 726 134 88 ARG N N 126.071 0.087 1 727 135 89 GLU H H 8.603 0.004 1 728 135 89 GLU HA H 4.353 0.020 1 729 135 89 GLU HB2 H 2.048 0.020 2 730 135 89 GLU HB3 H 2.048 0.020 2 731 135 89 GLU HG2 H 2.358 0.020 2 732 135 89 GLU HG3 H 2.358 0.020 2 733 135 89 GLU C C 178.081 0.300 1 734 135 89 GLU CA C 57.651 0.300 1 735 135 89 GLU CB C 29.996 0.300 1 736 135 89 GLU CG C 36.253 0.300 1 737 135 89 GLU N N 125.683 0.093 1 738 136 90 GLY H H 9.036 0.007 1 739 136 90 GLY HA2 H 3.721 0.020 1 740 136 90 GLY HA3 H 4.328 0.020 1 741 136 90 GLY C C 173.079 0.300 1 742 136 90 GLY CA C 45.778 0.300 1 743 136 90 GLY N N 110.031 0.054 1 744 137 91 PHE HA H 5.675 0.020 1 745 137 91 PHE HB2 H 2.931 0.020 2 746 137 91 PHE HB3 H 2.931 0.020 2 747 137 91 PHE C C 174.936 0.300 1 748 137 91 PHE CA C 56.084 0.300 1 749 137 91 PHE CB C 44.696 0.300 1 750 138 92 ILE H H 8.777 0.009 1 751 138 92 ILE HA H 4.507 0.020 1 752 138 92 ILE HB H 1.620 0.020 1 753 138 92 ILE HG2 H 0.599 0.020 1 754 138 92 ILE HD1 H 0.806 0.020 1 755 138 92 ILE C C 173.858 0.300 1 756 138 92 ILE CA C 60.620 0.300 1 757 138 92 ILE CB C 42.597 0.300 1 758 138 92 ILE CG2 C 16.894 0.300 1 759 138 92 ILE CD1 C 13.673 0.300 1 760 138 92 ILE N N 117.417 0.101 1 761 139 93 ASN H H 8.872 0.005 1 762 139 93 ASN HA H 6.059 0.020 1 763 139 93 ASN HB2 H 2.792 0.020 1 764 139 93 ASN HB3 H 2.959 0.020 1 765 139 93 ASN C C 173.721 0.300 1 766 139 93 ASN CA C 50.230 0.300 1 767 139 93 ASN CB C 43.861 0.300 1 768 139 93 ASN N N 117.201 0.050 1 769 140 94 TYR H H 9.526 0.007 1 770 140 94 TYR HA H 5.178 0.020 1 771 140 94 TYR HB2 H 2.900 0.020 1 772 140 94 TYR HB3 H 2.827 0.020 1 773 140 94 TYR HD1 H 6.618 0.006 3 774 140 94 TYR HD2 H 6.618 0.006 3 775 140 94 TYR HE1 H 6.430 0.003 3 776 140 94 TYR HE2 H 6.430 0.003 3 777 140 94 TYR C C 174.791 0.300 1 778 140 94 TYR CA C 57.072 0.300 1 779 140 94 TYR CB C 41.670 0.300 1 780 140 94 TYR N N 123.991 0.096 1 781 141 95 LEU H H 9.010 0.008 1 782 141 95 LEU C C 175.404 0.300 1 783 141 95 LEU CA C 55.103 0.300 1 784 141 95 LEU CB C 45.161 0.300 1 785 141 95 LEU N N 122.779 0.064 1 786 142 96 THR H H 7.737 0.007 1 787 142 96 THR HA H 4.061 0.020 1 788 142 96 THR HG2 H 0.803 0.020 1 789 142 96 THR C C 175.940 0.300 1 790 142 96 THR CA C 61.389 0.300 1 791 142 96 THR CB C 69.779 0.300 1 792 142 96 THR CG2 C 23.556 0.300 1 793 142 96 THR N N 113.189 0.071 1 794 143 97 ARG H H 8.149 0.006 1 795 143 97 ARG HA H 3.938 0.020 1 796 143 97 ARG HB2 H 1.900 0.020 2 797 143 97 ARG HB3 H 1.900 0.020 2 798 143 97 ARG HG2 H 1.672 0.020 2 799 143 97 ARG HG3 H 1.672 0.020 2 800 143 97 ARG HD2 H 3.221 0.020 2 801 143 97 ARG HD3 H 3.221 0.020 2 802 143 97 ARG C C 178.690 0.300 1 803 143 97 ARG CA C 59.748 0.300 1 804 143 97 ARG CB C 30.145 0.300 1 805 143 97 ARG CG C 27.218 0.300 1 806 143 97 ARG CD C 43.219 0.300 1 807 143 97 ARG N N 120.975 0.120 1 808 144 98 GLU H H 8.622 0.007 1 809 144 98 GLU HA H 4.109 0.020 1 810 144 98 GLU HB2 H 2.058 0.020 2 811 144 98 GLU HB3 H 2.058 0.020 2 812 144 98 GLU HG2 H 2.345 0.020 1 813 144 98 GLU HG3 H 2.341 0.020 1 814 144 98 GLU C C 178.442 0.300 1 815 144 98 GLU CA C 59.863 0.300 1 816 144 98 GLU CB C 29.582 0.300 1 817 144 98 GLU CG C 36.663 0.300 1 818 144 98 GLU N N 116.997 0.161 1 819 145 99 VAL H H 7.227 0.004 1 820 145 99 VAL HA H 4.411 0.020 1 821 145 99 VAL HB H 2.475 0.020 1 822 145 99 VAL HG1 H 1.190 0.020 2 823 145 99 VAL HG2 H 1.190 0.020 2 824 145 99 VAL C C 176.965 0.300 1 825 145 99 VAL CA C 62.594 0.300 1 826 145 99 VAL CB C 32.082 0.300 1 827 145 99 VAL CG1 C 21.221 0.300 2 828 145 99 VAL CG2 C 21.221 0.300 2 829 145 99 VAL N N 111.213 0.073 1 830 146 100 TYR H H 8.492 0.006 1 831 146 100 TYR HA H 3.880 0.020 1 832 146 100 TYR HB2 H 3.044 0.020 2 833 146 100 TYR HB3 H 3.044 0.020 2 834 146 100 TYR HD1 H 6.898 0.001 3 835 146 100 TYR HD2 H 6.898 0.001 3 836 146 100 TYR HE1 H 6.690 0.020 3 837 146 100 TYR HE2 H 6.690 0.020 3 838 146 100 TYR C C 176.377 0.300 1 839 146 100 TYR CA C 62.537 0.300 1 840 146 100 TYR CB C 38.339 0.300 1 841 146 100 TYR N N 123.512 0.063 1 842 147 101 ARG H H 8.053 0.006 1 843 147 101 ARG HA H 3.814 0.020 1 844 147 101 ARG HB2 H 1.899 0.020 2 845 147 101 ARG HB3 H 1.899 0.020 2 846 147 101 ARG HG2 H 1.604 0.020 2 847 147 101 ARG HG3 H 1.604 0.020 2 848 147 101 ARG HD2 H 3.239 0.020 2 849 147 101 ARG HD3 H 3.239 0.020 2 850 147 101 ARG C C 178.858 0.300 1 851 147 101 ARG CA C 59.696 0.300 1 852 147 101 ARG CB C 29.665 0.300 1 853 147 101 ARG CG C 27.055 0.300 1 854 147 101 ARG CD C 43.404 0.300 1 855 147 101 ARG N N 116.680 0.084 1 856 148 102 SER H H 7.139 0.007 1 857 148 102 SER HA H 3.998 0.020 1 858 148 102 SER C C 175.786 0.300 1 859 148 102 SER CA C 62.006 0.300 1 860 148 102 SER N N 115.306 0.089 1 861 149 103 TYR H H 7.253 0.004 1 862 149 103 TYR HB2 H 2.365 0.020 1 863 149 103 TYR HB3 H 2.780 0.020 1 864 149 103 TYR HD1 H 5.830 0.012 3 865 149 103 TYR HD2 H 5.830 0.012 3 866 149 103 TYR HE1 H 6.337 0.020 3 867 149 103 TYR HE2 H 6.337 0.012 3 868 149 103 TYR C C 175.831 0.300 1 869 149 103 TYR CA C 60.600 0.300 1 870 149 103 TYR CB C 38.781 0.300 1 871 149 103 TYR N N 123.207 0.088 1 872 150 104 ARG H H 8.441 0.004 1 873 150 104 ARG HA H 3.346 0.020 1 874 150 104 ARG HB2 H 1.667 0.020 1 875 150 104 ARG HB3 H 1.458 0.020 1 876 150 104 ARG HG2 H 1.169 0.020 2 877 150 104 ARG HG3 H 1.169 0.020 2 878 150 104 ARG HD2 H 3.129 0.020 1 879 150 104 ARG HD3 H 2.939 0.020 1 880 150 104 ARG C C 177.644 0.300 1 881 150 104 ARG CA C 57.323 0.300 1 882 150 104 ARG CB C 28.854 0.300 1 883 150 104 ARG CG C 26.082 0.300 1 884 150 104 ARG CD C 42.080 0.300 1 885 150 104 ARG N N 118.708 0.070 1 886 151 105 GLN H H 7.332 0.005 1 887 151 105 GLN HA H 3.957 0.020 1 888 151 105 GLN HB2 H 2.096 0.020 2 889 151 105 GLN HB3 H 2.096 0.020 2 890 151 105 GLN HG2 H 2.445 0.020 2 891 151 105 GLN HG3 H 2.445 0.020 2 892 151 105 GLN C C 177.987 0.300 1 893 151 105 GLN CA C 58.341 0.300 1 894 151 105 GLN CB C 28.464 0.300 1 895 151 105 GLN CG C 33.971 0.300 1 896 151 105 GLN N N 116.551 0.091 1 897 152 106 LEU H H 7.106 0.005 1 898 152 106 LEU HA H 4.179 0.020 1 899 152 106 LEU HB2 H 1.810 0.020 2 900 152 106 LEU HB3 H 1.810 0.020 2 901 152 106 LEU HD1 H 1.166 0.020 1 902 152 106 LEU HD2 H 1.007 0.020 1 903 152 106 LEU C C 179.070 0.300 1 904 152 106 LEU CA C 57.082 0.300 1 905 152 106 LEU CB C 41.688 0.300 1 906 152 106 LEU CD1 C 26.443 0.300 1 907 152 106 LEU CD2 C 26.443 0.300 1 908 152 106 LEU N N 118.877 0.069 1 909 153 107 VAL H H 7.427 0.004 1 910 153 107 VAL HA H 2.860 0.020 1 911 153 107 VAL HB H 1.491 0.020 1 912 153 107 VAL HG1 H 0.343 0.020 1 913 153 107 VAL HG2 H -0.008 0.020 1 914 153 107 VAL C C 177.421 0.300 1 915 153 107 VAL CA C 64.583 0.300 1 916 153 107 VAL CB C 31.518 0.300 1 917 153 107 VAL CG1 C 20.875 0.300 1 918 153 107 VAL CG2 C 20.760 0.300 1 919 153 107 VAL N N 119.076 0.052 1 920 154 108 ASP H H 7.930 0.005 1 921 154 108 ASP C C 177.422 0.300 1 922 154 108 ASP CA C 56.071 0.300 1 923 154 108 ASP CB C 40.349 0.300 1 924 154 108 ASP N N 119.888 0.068 1 925 155 109 HIS H H 7.680 0.008 1 926 155 109 HIS CA C 57.756 0.300 1 927 155 109 HIS CB C 30.180 0.300 1 928 155 109 HIS N N 117.821 0.093 1 929 156 110 HIS H H 7.868 0.020 1 930 156 110 HIS CA C 57.931 0.300 1 931 156 110 HIS CB C 30.300 0.300 1 932 156 110 HIS N N 119.180 0.068 1 stop_ save_ save_Assigned_chemical_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY $NMRPipe $SSA_software_package stop_ loop_ _Experiment_label '4D HabCab(CO)NH' '4D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D HBCB(CGCD)HD' '3D HBCB(CGCDCE)HE' '3D 13C-edited NOESY HSQC' '4D 13Cali,13Caro-edited HMQC-NOESY-HSQC' '4D 13Cali,13Cali-edited HMQC-NOESY-HMQC' '4D 15N,13C edited HMQC-NOESY-HSQC' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 48 2 ALA HA H 4.331 0.004 1 2 48 2 ALA HB H 1.377 0.005 1 3 48 2 ALA CA C 52.910 0.018 1 4 48 2 ALA CB C 19.204 0.012 1 5 49 3 ASP H H 8.498 0.002 1 6 49 3 ASP N N 119.624 0.011 1 7 51 5 LEU HA H 4.045 0.003 1 8 51 5 LEU HB2 H 1.655 0.003 1 9 51 5 LEU HB3 H 1.514 0.012 1 10 51 5 LEU HG H 1.623 0.006 1 11 51 5 LEU HD1 H 0.689 0.004 1 12 51 5 LEU HD2 H 0.624 0.004 1 13 51 5 LEU CA C 58.201 0.026 1 14 51 5 LEU CB C 41.151 0.033 1 15 51 5 LEU CG C 27.259 0.084 1 16 51 5 LEU CD1 C 24.747 0.021 1 17 51 5 LEU CD2 C 23.694 0.021 1 18 52 6 ASN H H 7.888 0.020 1 19 52 6 ASN HA H 4.833 0.004 1 20 52 6 ASN HB2 H 2.848 0.001 2 21 52 6 ASN HB3 H 2.848 0.001 2 22 52 6 ASN HD21 H 7.933 0.020 1 23 52 6 ASN HD22 H 6.957 0.020 1 24 52 6 ASN CA C 54.132 0.009 1 25 52 6 ASN CB C 38.883 0.004 1 26 52 6 ASN N N 113.833 0.300 1 27 52 6 ASN ND2 N 113.668 0.007 1 28 53 7 SER H H 8.061 0.020 1 29 53 7 SER HA H 4.518 0.004 1 30 53 7 SER HB2 H 4.099 0.003 1 31 53 7 SER HB3 H 3.949 0.003 1 32 53 7 SER CA C 59.513 0.011 1 33 53 7 SER CB C 64.419 0.010 1 34 53 7 SER N N 114.188 0.300 1 35 54 8 PHE H H 7.767 0.020 1 36 54 8 PHE HA H 4.962 0.004 1 37 54 8 PHE HB2 H 3.068 0.002 1 38 54 8 PHE HB3 H 2.680 0.002 1 39 54 8 PHE HD1 H 7.037 0.020 3 40 54 8 PHE HD2 H 7.040 0.020 3 41 54 8 PHE CA C 57.934 0.076 1 42 54 8 PHE CB C 42.816 0.096 1 43 54 8 PHE CD1 C 131.600 0.300 3 44 54 8 PHE CD2 C 131.587 0.300 3 45 54 8 PHE N N 120.932 0.300 1 46 55 9 THR H H 8.966 0.020 1 47 55 9 THR HA H 4.611 0.004 1 48 55 9 THR HB H 3.284 0.003 1 49 55 9 THR HG2 H 0.822 0.001 1 50 55 9 THR CA C 61.302 0.028 1 51 55 9 THR CB C 71.495 0.026 1 52 55 9 THR CG2 C 20.895 0.021 1 53 55 9 THR N N 116.435 0.300 1 54 56 10 ALA H H 8.930 0.020 1 55 56 10 ALA HA H 4.242 0.006 1 56 56 10 ALA HB H 1.382 0.002 1 57 56 10 ALA CA C 52.784 0.058 1 58 56 10 ALA CB C 19.335 0.017 1 59 56 10 ALA N N 129.336 0.008 1 60 57 11 GLY H H 8.014 0.002 1 61 57 11 GLY N N 106.258 0.004 1 62 59 13 PRO HA H 4.308 0.002 1 63 59 13 PRO HB2 H 2.368 0.020 1 64 59 13 PRO HB3 H 1.994 0.004 1 65 59 13 PRO HG2 H 2.204 0.020 1 66 59 13 PRO HG3 H 2.060 0.020 1 67 59 13 PRO HD2 H 3.651 0.020 2 68 59 13 PRO HD3 H 3.651 0.020 2 69 59 13 PRO CA C 64.730 0.010 1 70 59 13 PRO CB C 31.704 0.007 1 71 59 13 PRO CG C 27.834 0.005 1 72 59 13 PRO CD C 50.718 0.300 1 73 60 14 GLY H H 8.446 0.002 1 74 60 14 GLY HA2 H 4.225 0.001 1 75 60 14 GLY HA3 H 4.002 0.002 1 76 60 14 GLY CA C 45.573 0.007 1 77 60 14 GLY N N 109.613 0.008 1 78 61 15 PHE H H 7.990 0.020 1 79 61 15 PHE HA H 4.751 0.009 1 80 61 15 PHE HB2 H 2.857 0.020 1 81 61 15 PHE HB3 H 2.784 0.016 1 82 61 15 PHE HD1 H 6.781 0.020 3 83 61 15 PHE HD2 H 6.784 0.020 3 84 61 15 PHE HE1 H 6.857 0.020 3 85 61 15 PHE HE2 H 6.857 0.020 3 86 61 15 PHE CA C 58.223 0.002 1 87 61 15 PHE CB C 38.743 0.012 1 88 61 15 PHE CD1 C 131.400 0.300 3 89 61 15 PHE CD2 C 131.393 0.300 3 90 61 15 PHE CE1 C 131.233 0.300 3 91 61 15 PHE CE2 C 131.220 0.300 3 92 61 15 PHE N N 122.355 0.300 1 93 62 16 VAL H H 8.054 0.020 1 94 62 16 VAL HA H 5.130 0.005 1 95 62 16 VAL HB H 1.961 0.002 1 96 62 16 VAL HG1 H 0.838 0.002 1 97 62 16 VAL HG2 H 0.841 0.020 1 98 62 16 VAL CA C 59.709 0.047 1 99 62 16 VAL CB C 36.292 0.016 1 100 62 16 VAL CG1 C 21.841 0.027 1 101 62 16 VAL CG2 C 19.977 0.036 1 102 62 16 VAL N N 121.108 0.300 1 103 63 17 LEU H H 7.611 0.020 1 104 63 17 LEU HA H 3.299 0.002 1 105 63 17 LEU HB2 H 1.633 0.003 1 106 63 17 LEU HB3 H 1.228 0.003 1 107 63 17 LEU HG H 0.919 0.020 1 108 63 17 LEU HD1 H 0.796 0.001 1 109 63 17 LEU HD2 H 0.659 0.005 1 110 63 17 LEU CA C 56.304 0.009 1 111 63 17 LEU CB C 44.067 0.030 1 112 63 17 LEU CG C 26.439 0.003 1 113 63 17 LEU CD1 C 27.588 0.026 1 114 63 17 LEU CD2 C 26.370 0.049 1 115 63 17 LEU N N 124.431 0.007 1 116 64 18 ASP H H 8.588 0.020 1 117 64 18 ASP N N 126.713 0.300 1 118 65 19 THR HA H 3.882 0.003 1 119 65 19 THR HB H 3.259 0.020 1 120 65 19 THR HG2 H 0.866 0.020 1 121 65 19 THR CA C 67.785 0.035 1 122 65 19 THR CB C 67.984 0.300 1 123 65 19 THR CG2 C 22.023 0.300 1 124 66 20 GLN H H 8.478 0.020 1 125 66 20 GLN HA H 3.875 0.002 1 126 66 20 GLN HB2 H 1.999 0.001 2 127 66 20 GLN HB3 H 1.999 0.001 2 128 66 20 GLN HG2 H 2.295 0.002 2 129 66 20 GLN HG3 H 2.295 0.002 2 130 66 20 GLN CA C 59.325 0.032 1 131 66 20 GLN CB C 27.871 0.014 1 132 66 20 GLN CG C 33.853 0.300 1 133 66 20 GLN N N 120.787 0.300 1 134 67 21 ALA H H 7.828 0.002 1 135 67 21 ALA HA H 3.962 0.005 1 136 67 21 ALA HB H 1.119 0.002 1 137 67 21 ALA CA C 54.381 0.079 1 138 67 21 ALA CB C 18.591 0.058 1 139 67 21 ALA N N 121.215 0.003 1 140 68 22 SER H H 7.822 0.020 1 141 68 22 SER HA H 4.058 0.004 1 142 68 22 SER HB2 H 3.922 0.003 1 143 68 22 SER HB3 H 3.514 0.002 1 144 68 22 SER CA C 62.995 0.300 1 145 68 22 SER CB C 61.452 0.021 1 146 68 22 SER N N 113.290 0.300 1 147 69 23 VAL H H 8.608 0.020 1 148 69 23 VAL HA H 4.092 0.002 1 149 69 23 VAL HB H 2.048 0.007 1 150 69 23 VAL HG1 H 0.930 0.002 1 151 69 23 VAL HG2 H 0.922 0.020 1 152 69 23 VAL CA C 65.828 0.041 1 153 69 23 VAL CB C 31.605 0.044 1 154 69 23 VAL CG1 C 20.680 0.005 1 155 69 23 VAL CG2 C 21.831 0.300 1 156 69 23 VAL N N 124.997 0.300 1 157 70 24 SER H H 7.980 0.020 1 158 70 24 SER HA H 4.205 0.001 1 159 70 24 SER HB2 H 3.890 0.002 2 160 70 24 SER HB3 H 3.890 0.002 2 161 70 24 SER CA C 61.635 0.026 1 162 70 24 SER CB C 62.873 0.008 1 163 70 24 SER N N 116.755 0.073 1 164 71 25 ASN H H 7.167 0.020 1 165 71 25 ASN HA H 4.795 0.020 1 166 71 25 ASN HB2 H 3.034 0.020 1 167 71 25 ASN HB3 H 2.609 0.001 1 168 71 25 ASN HD21 H 7.112 0.020 1 169 71 25 ASN HD22 H 7.977 0.020 1 170 71 25 ASN CA C 52.505 0.003 1 171 71 25 ASN CB C 40.608 0.010 1 172 71 25 ASN N N 117.521 0.300 1 173 71 25 ASN ND2 N 113.095 0.004 1 174 72 26 GLY H H 7.376 0.002 1 175 72 26 GLY HA2 H 3.950 0.001 1 176 72 26 GLY HA3 H 3.234 0.001 1 177 72 26 GLY CA C 44.321 0.013 1 178 72 26 GLY N N 103.890 0.007 1 179 73 27 ALA H H 8.067 0.002 1 180 73 27 ALA HA H 4.175 0.001 1 181 73 27 ALA HB H 0.940 0.002 1 182 73 27 ALA CA C 52.632 0.015 1 183 73 27 ALA CB C 19.982 0.014 1 184 73 27 ALA N N 124.882 0.003 1 185 74 28 THR H H 8.564 0.002 1 186 74 28 THR HA H 4.683 0.020 1 187 74 28 THR HB H 4.062 0.020 1 188 74 28 THR HG2 H 1.211 0.020 1 189 74 28 THR CA C 61.546 0.004 1 190 74 28 THR CB C 71.278 0.032 1 191 74 28 THR CG2 C 22.122 0.300 1 192 74 28 THR N N 113.383 0.008 1 193 75 29 PHE H H 9.175 0.001 1 194 75 29 PHE HA H 4.597 0.001 1 195 75 29 PHE HB2 H 3.150 0.001 1 196 75 29 PHE HB3 H 2.813 0.002 1 197 75 29 PHE HD1 H 7.127 0.020 3 198 75 29 PHE HD2 H 7.127 0.020 3 199 75 29 PHE CA C 57.491 0.013 1 200 75 29 PHE CB C 38.733 0.018 1 201 75 29 PHE CD1 C 131.138 0.300 3 202 75 29 PHE CD2 C 131.131 0.300 3 203 75 29 PHE N N 128.338 0.014 1 204 76 30 LEU H H 8.678 0.002 1 205 76 30 LEU HA H 4.332 0.009 1 206 76 30 LEU HB2 H 1.475 0.004 2 207 76 30 LEU HB3 H 1.475 0.004 2 208 76 30 LEU HG H 1.582 0.003 1 209 76 30 LEU HD1 H 0.612 0.020 1 210 76 30 LEU HD2 H 0.852 0.001 1 211 76 30 LEU CA C 55.974 0.021 1 212 76 30 LEU CB C 42.169 0.024 1 213 76 30 LEU CG C 26.535 0.015 1 214 76 30 LEU CD1 C 26.289 0.008 1 215 76 30 LEU CD2 C 22.249 0.058 1 216 76 30 LEU N N 127.823 0.009 1 217 77 31 GLU H H 7.285 0.001 1 218 77 31 GLU HA H 4.296 0.002 1 219 77 31 GLU HB2 H 1.966 0.003 2 220 77 31 GLU HB3 H 1.966 0.003 2 221 77 31 GLU HG2 H 2.144 0.009 2 222 77 31 GLU HG3 H 2.144 0.009 2 223 77 31 GLU CA C 56.377 0.019 1 224 77 31 GLU CB C 33.262 0.036 1 225 77 31 GLU CG C 36.384 0.028 1 226 77 31 GLU N N 115.057 0.007 1 227 78 32 SER H H 9.066 0.002 1 228 78 32 SER N N 117.910 0.003 1 229 79 33 PRO HA H 4.579 0.001 1 230 79 33 PRO HB2 H 2.272 0.020 1 231 79 33 PRO HB3 H 1.715 0.002 1 232 79 33 PRO HG2 H 1.851 0.003 1 233 79 33 PRO HG3 H 1.742 0.004 1 234 79 33 PRO HD2 H 3.542 0.002 1 235 79 33 PRO HD3 H 3.407 0.001 1 236 79 33 PRO CA C 62.535 0.009 1 237 79 33 PRO CB C 32.480 0.012 1 238 79 33 PRO CG C 26.977 0.014 1 239 79 33 PRO CD C 50.285 0.014 1 240 80 34 THR H H 8.712 0.001 1 241 80 34 THR HA H 4.321 0.001 1 242 80 34 THR HB H 4.202 0.020 1 243 80 34 THR HG2 H 1.181 0.020 1 244 80 34 THR CA C 61.578 0.009 1 245 80 34 THR CB C 67.983 0.001 1 246 80 34 THR CG2 C 21.639 0.300 1 247 80 34 THR N N 118.073 0.006 1 248 81 35 VAL H H 7.490 0.002 1 249 81 35 VAL HA H 4.621 0.001 1 250 81 35 VAL HB H 2.199 0.001 1 251 81 35 VAL HG1 H 0.576 0.001 1 252 81 35 VAL HG2 H 0.755 0.002 1 253 81 35 VAL CA C 59.002 0.037 1 254 81 35 VAL CB C 34.628 0.030 1 255 81 35 VAL CG1 C 18.368 0.010 1 256 81 35 VAL CG2 C 22.104 0.009 1 257 81 35 VAL N N 117.343 0.001 1 258 82 36 ARG H H 8.757 0.002 1 259 82 36 ARG HA H 4.510 0.002 1 260 82 36 ARG HB2 H 2.094 0.001 1 261 82 36 ARG HB3 H 1.753 0.001 1 262 82 36 ARG HG2 H 1.693 0.020 1 263 82 36 ARG HG3 H 1.567 0.002 1 264 82 36 ARG HD2 H 3.184 0.001 2 265 82 36 ARG HD3 H 3.184 0.001 2 266 82 36 ARG CA C 56.551 0.012 1 267 82 36 ARG CB C 31.753 0.015 1 268 82 36 ARG CG C 27.075 0.007 1 269 82 36 ARG CD C 42.996 0.300 1 270 82 36 ARG N N 117.661 0.004 1 271 83 37 ARG H H 7.350 0.002 1 272 83 37 ARG HA H 5.326 0.005 1 273 83 37 ARG HB2 H 2.130 0.001 1 274 83 37 ARG HB3 H 1.690 0.020 1 275 83 37 ARG HG2 H 1.589 0.006 2 276 83 37 ARG HG3 H 1.589 0.006 2 277 83 37 ARG HD2 H 3.249 0.003 2 278 83 37 ARG HD3 H 3.249 0.003 2 279 83 37 ARG CA C 53.693 0.013 1 280 83 37 ARG CB C 33.010 0.009 1 281 83 37 ARG CG C 27.177 0.007 1 282 83 37 ARG CD C 43.345 0.009 1 283 83 37 ARG N N 116.988 0.012 1 284 84 38 GLY H H 9.294 0.002 1 285 84 38 GLY HA2 H 4.166 0.007 1 286 84 38 GLY HA3 H 3.489 0.020 1 287 84 38 GLY CA C 48.577 0.031 1 288 84 38 GLY N N 114.814 0.004 1 289 85 39 TRP H H 9.966 0.020 1 290 85 39 TRP HA H 4.184 0.003 1 291 85 39 TRP HB2 H 3.153 0.003 1 292 85 39 TRP HB3 H 3.042 0.003 1 293 85 39 TRP HD1 H 7.166 0.020 1 294 85 39 TRP HE1 H 10.005 0.020 1 295 85 39 TRP HE3 H 7.252 0.020 1 296 85 39 TRP HZ2 H 7.470 0.020 1 297 85 39 TRP HZ3 H 6.868 0.020 1 298 85 39 TRP HH2 H 7.196 0.020 1 299 85 39 TRP CA C 59.910 0.003 1 300 85 39 TRP CB C 29.066 0.013 1 301 85 39 TRP CD1 C 127.478 0.300 1 302 85 39 TRP CE3 C 120.376 0.300 1 303 85 39 TRP CZ2 C 114.670 0.300 1 304 85 39 TRP CZ3 C 121.718 0.300 1 305 85 39 TRP CH2 C 124.592 0.300 1 306 85 39 TRP N N 121.706 0.018 1 307 85 39 TRP NE1 N 128.269 0.300 1 308 86 40 ASP H H 6.970 0.002 1 309 86 40 ASP HA H 4.401 0.001 1 310 86 40 ASP HB2 H 2.830 0.020 1 311 86 40 ASP HB3 H 2.641 0.020 1 312 86 40 ASP CA C 56.998 0.004 1 313 86 40 ASP CB C 40.737 0.004 1 314 86 40 ASP N N 116.350 0.003 1 315 87 41 CYS H H 7.637 0.002 1 316 87 41 CYS HA H 4.239 0.020 1 317 87 41 CYS HB2 H 3.091 0.002 1 318 87 41 CYS HB3 H 2.601 0.001 1 319 87 41 CYS CA C 57.195 0.300 1 320 87 41 CYS CB C 37.404 0.020 1 321 87 41 CYS N N 122.377 0.006 1 322 88 42 VAL H H 7.228 0.001 1 323 88 42 VAL HA H 2.461 0.020 1 324 88 42 VAL HB H 1.375 0.003 1 325 88 42 VAL HG1 H -0.297 0.020 1 326 88 42 VAL HG2 H -0.301 0.020 1 327 88 42 VAL CA C 67.060 0.049 1 328 88 42 VAL CB C 30.385 0.006 1 329 88 42 VAL CG1 C 21.872 0.010 1 330 88 42 VAL CG2 C 20.760 0.300 1 331 88 42 VAL N N 119.107 0.010 1 332 89 43 ARG H H 8.009 0.002 1 333 89 43 ARG HA H 3.679 0.002 1 334 89 43 ARG HB2 H 1.690 0.009 2 335 89 43 ARG HB3 H 1.690 0.009 2 336 89 43 ARG HG2 H 1.567 0.020 1 337 89 43 ARG HG3 H 1.431 0.020 1 338 89 43 ARG HD2 H 3.107 0.020 2 339 89 43 ARG HD3 H 3.107 0.020 2 340 89 43 ARG CA C 59.992 0.031 1 341 89 43 ARG CB C 29.743 0.062 1 342 89 43 ARG CG C 28.557 0.001 1 343 89 43 ARG CD C 43.219 0.024 1 344 89 43 ARG N N 118.096 0.008 1 345 90 44 ALA H H 7.491 0.020 1 346 90 44 ALA HA H 4.073 0.001 1 347 90 44 ALA HB H 1.437 0.001 1 348 90 44 ALA CA C 54.483 0.033 1 349 90 44 ALA CB C 17.395 0.025 1 350 90 44 ALA N N 120.786 0.300 1 351 91 45 CYS H H 7.981 0.002 1 352 91 45 CYS HA H 4.360 0.013 1 353 91 45 CYS HB2 H 3.069 0.003 2 354 91 45 CYS HB3 H 3.069 0.003 2 355 91 45 CYS CA C 57.719 0.012 1 356 91 45 CYS CB C 37.694 0.010 1 357 91 45 CYS N N 120.302 0.002 1 358 92 46 CYS H H 8.354 0.002 1 359 92 46 CYS HA H 4.405 0.003 1 360 92 46 CYS HB2 H 3.453 0.020 1 361 92 46 CYS HB3 H 3.386 0.001 1 362 92 46 CYS CA C 58.784 0.028 1 363 92 46 CYS CB C 42.145 0.006 1 364 92 46 CYS N N 116.226 0.009 1 365 93 47 THR H H 7.482 0.001 1 366 93 47 THR HA H 4.478 0.005 1 367 93 47 THR HB H 4.553 0.001 1 368 93 47 THR HG2 H 1.215 0.020 1 369 93 47 THR CA C 61.473 0.016 1 370 93 47 THR CB C 69.039 0.020 1 371 93 47 THR CG2 C 21.536 0.300 1 372 93 47 THR N N 107.184 0.003 1 373 94 48 THR H H 7.590 0.020 1 374 94 48 THR HA H 4.403 0.002 1 375 94 48 THR HB H 4.024 0.006 1 376 94 48 THR HG2 H 1.178 0.020 1 377 94 48 THR CA C 62.645 0.009 1 378 94 48 THR CB C 69.810 0.065 1 379 94 48 THR CG2 C 20.868 0.300 1 380 94 48 THR N N 121.386 0.300 1 381 95 49 GLN H H 8.836 0.020 1 382 95 49 GLN HA H 3.934 0.020 1 383 95 49 GLN HB2 H 2.038 0.020 1 384 95 49 GLN HB3 H 1.946 0.001 1 385 95 49 GLN HG2 H 2.381 0.004 2 386 95 49 GLN HG3 H 2.381 0.004 2 387 95 49 GLN HE21 H 6.885 0.020 1 388 95 49 GLN HE22 H 7.506 0.020 1 389 95 49 GLN CA C 58.035 0.012 1 390 95 49 GLN CB C 28.379 0.003 1 391 95 49 GLN CG C 33.564 0.010 1 392 95 49 GLN N N 129.334 0.300 1 393 95 49 GLN NE2 N 112.364 0.023 1 394 96 50 ASN H H 8.823 0.001 1 395 96 50 ASN HA H 4.208 0.020 1 396 96 50 ASN HB2 H 3.303 0.020 1 397 96 50 ASN HB3 H 3.170 0.002 1 398 96 50 ASN HD21 H 7.051 0.020 1 399 96 50 ASN HD22 H 7.526 0.020 1 400 96 50 ASN CA C 55.579 0.300 1 401 96 50 ASN CB C 36.858 0.025 1 402 96 50 ASN N N 114.957 0.002 1 403 96 50 ASN ND2 N 113.849 0.001 1 404 97 51 CYS H H 7.687 0.002 1 405 97 51 CYS HA H 4.083 0.004 1 406 97 51 CYS HB2 H 4.061 0.020 1 407 97 51 CYS HB3 H 2.813 0.008 1 408 97 51 CYS CA C 58.304 0.016 1 409 97 51 CYS CB C 43.336 0.036 1 410 97 51 CYS N N 115.745 0.002 1 411 98 52 ASN H H 8.771 0.002 1 412 98 52 ASN HA H 5.071 0.002 1 413 98 52 ASN HB2 H 3.316 0.002 1 414 98 52 ASN HB3 H 2.744 0.003 1 415 98 52 ASN CA C 53.044 0.012 1 416 98 52 ASN CB C 39.943 0.006 1 417 98 52 ASN N N 125.030 0.006 1 418 99 53 LEU H H 8.236 0.020 1 419 99 53 LEU HA H 5.486 0.001 1 420 99 53 LEU HB2 H 1.910 0.010 1 421 99 53 LEU HB3 H 1.643 0.002 1 422 99 53 LEU HG H 1.840 0.020 1 423 99 53 LEU HD1 H 1.200 0.020 1 424 99 53 LEU HD2 H 0.983 0.020 1 425 99 53 LEU CA C 56.062 0.003 1 426 99 53 LEU CB C 44.505 0.016 1 427 99 53 LEU CG C 28.458 0.300 1 428 99 53 LEU CD1 C 28.789 0.300 1 429 99 53 LEU CD2 C 27.299 0.300 1 430 99 53 LEU N N 120.842 0.300 1 431 100 54 ALA H H 9.213 0.002 1 432 100 54 ALA HA H 5.440 0.001 1 433 100 54 ALA HB H 1.138 0.001 1 434 100 54 ALA CA C 49.805 0.032 1 435 100 54 ALA CB C 20.734 0.022 1 436 100 54 ALA N N 128.103 0.010 1 437 101 55 LEU H H 9.615 0.002 1 438 101 55 LEU HA H 5.126 0.007 1 439 101 55 LEU HB2 H 2.281 0.001 1 440 101 55 LEU HB3 H 1.336 0.001 1 441 101 55 LEU HG H 1.772 0.020 1 442 101 55 LEU HD1 H 0.732 0.020 1 443 101 55 LEU HD2 H 1.169 0.020 1 444 101 55 LEU CA C 53.861 0.063 1 445 101 55 LEU CB C 45.377 0.045 1 446 101 55 LEU CG C 27.676 0.300 1 447 101 55 LEU CD1 C 26.107 0.300 1 448 101 55 LEU CD2 C 24.596 0.300 1 449 101 55 LEU N N 128.640 0.006 1 450 102 56 VAL H H 9.336 0.002 1 451 102 56 VAL HA H 5.498 0.002 1 452 102 56 VAL HB H 2.146 0.005 1 453 102 56 VAL HG1 H 1.064 0.002 1 454 102 56 VAL HG2 H 0.976 0.002 1 455 102 56 VAL CA C 58.591 0.015 1 456 102 56 VAL CB C 34.424 0.097 1 457 102 56 VAL CG1 C 23.475 0.015 1 458 102 56 VAL CG2 C 20.666 0.008 1 459 102 56 VAL N N 119.455 0.016 1 460 103 57 GLU H H 7.799 0.020 1 461 103 57 GLU HA H 3.870 0.002 1 462 103 57 GLU HB2 H 1.772 0.020 1 463 103 57 GLU HB3 H 1.595 0.020 1 464 103 57 GLU HG2 H 1.762 0.020 1 465 103 57 GLU HG3 H 1.271 0.020 1 466 103 57 GLU CA C 54.137 0.024 1 467 103 57 GLU CB C 32.069 0.013 1 468 103 57 GLU CG C 35.367 0.300 1 469 103 57 GLU N N 124.411 0.300 1 470 104 58 LEU H H 8.356 0.002 1 471 104 58 LEU HA H 4.255 0.003 1 472 104 58 LEU HB2 H 1.664 0.002 1 473 104 58 LEU HB3 H 1.445 0.003 1 474 104 58 LEU HD1 H 0.829 0.020 1 475 104 58 LEU HD2 H 0.807 0.020 1 476 104 58 LEU CA C 56.059 0.026 1 477 104 58 LEU CB C 42.522 0.007 1 478 104 58 LEU CD1 C 25.232 0.300 1 479 104 58 LEU CD2 C 22.378 0.300 1 480 104 58 LEU N N 127.254 0.002 1 481 105 59 GLN H H 8.143 0.001 1 482 105 59 GLN N N 121.287 0.001 1 483 106 60 PRO HA H 4.413 0.005 1 484 106 60 PRO HB2 H 2.336 0.005 1 485 106 60 PRO HB3 H 1.962 0.003 1 486 106 60 PRO HG2 H 2.004 0.020 2 487 106 60 PRO HG3 H 2.004 0.020 2 488 106 60 PRO HD2 H 3.712 0.006 1 489 106 60 PRO HD3 H 3.442 0.003 1 490 106 60 PRO CA C 64.679 0.031 1 491 106 60 PRO CB C 31.951 0.018 1 492 106 60 PRO CG C 27.451 0.012 1 493 106 60 PRO CD C 50.496 0.010 1 494 107 61 ASP H H 8.667 0.001 1 495 107 61 ASP HA H 4.435 0.001 1 496 107 61 ASP HB2 H 2.702 0.004 2 497 107 61 ASP HB3 H 2.702 0.004 2 498 107 61 ASP CA C 55.438 0.006 1 499 107 61 ASP CB C 39.906 0.017 1 500 107 61 ASP N N 116.411 0.005 1 501 108 62 ARG H H 7.935 0.001 1 502 108 62 ARG HA H 4.486 0.020 1 503 108 62 ARG HB2 H 2.018 0.020 1 504 108 62 ARG HB3 H 1.624 0.004 1 505 108 62 ARG HG2 H 1.576 0.020 2 506 108 62 ARG HG3 H 1.576 0.020 2 507 108 62 ARG HD2 H 3.133 0.020 2 508 108 62 ARG HD3 H 3.133 0.020 2 509 108 62 ARG CA C 55.214 0.002 1 510 108 62 ARG CB C 30.939 0.036 1 511 108 62 ARG CG C 27.322 0.300 1 512 108 62 ARG CD C 42.925 0.300 1 513 108 62 ARG N N 117.832 0.002 1 514 109 63 GLY H H 7.791 0.002 1 515 109 63 GLY HA2 H 4.308 0.002 1 516 109 63 GLY HA3 H 3.918 0.002 1 517 109 63 GLY CA C 44.517 0.033 1 518 109 63 GLY N N 108.238 0.004 1 519 110 64 GLU H H 8.553 0.001 1 520 110 64 GLU HA H 4.055 0.001 1 521 110 64 GLU HB2 H 2.019 0.005 2 522 110 64 GLU HB3 H 2.019 0.005 2 523 110 64 GLU HG2 H 2.310 0.020 2 524 110 64 GLU HG3 H 2.310 0.020 2 525 110 64 GLU CA C 58.215 0.002 1 526 110 64 GLU CB C 29.743 0.026 1 527 110 64 GLU CG C 36.499 0.300 1 528 110 64 GLU N N 120.039 0.002 1 529 111 65 ASP H H 8.938 0.001 1 530 111 65 ASP HA H 4.577 0.002 1 531 111 65 ASP HB2 H 2.933 0.001 1 532 111 65 ASP HB3 H 2.546 0.002 1 533 111 65 ASP CA C 54.668 0.300 1 534 111 65 ASP CB C 42.321 0.008 1 535 111 65 ASP N N 120.988 0.001 1 536 112 66 ALA H H 7.395 0.002 1 537 112 66 ALA HA H 4.527 0.001 1 538 112 66 ALA HB H 1.361 0.003 1 539 112 66 ALA CA C 53.171 0.072 1 540 112 66 ALA CB C 19.822 0.003 1 541 112 66 ALA N N 122.084 0.006 1 542 113 67 ILE H H 7.709 0.002 1 543 113 67 ILE HA H 4.894 0.002 1 544 113 67 ILE HB H 1.989 0.001 1 545 113 67 ILE HG12 H 1.088 0.020 1 546 113 67 ILE HG13 H 0.421 0.020 1 547 113 67 ILE HG2 H 0.688 0.020 1 548 113 67 ILE HD1 H 0.561 0.020 1 549 113 67 ILE CA C 59.515 0.004 1 550 113 67 ILE CB C 41.752 0.039 1 551 113 67 ILE CG1 C 24.697 0.008 1 552 113 67 ILE CG2 C 17.816 0.300 1 553 113 67 ILE CD1 C 14.787 0.300 1 554 113 67 ILE N N 113.739 0.005 1 555 114 68 ALA H H 8.939 0.002 1 556 114 68 ALA HA H 4.403 0.003 1 557 114 68 ALA HB H 1.157 0.006 1 558 114 68 ALA CA C 51.691 0.029 1 559 114 68 ALA CB C 20.709 0.031 1 560 114 68 ALA N N 122.637 0.003 1 561 115 69 ALA H H 7.224 0.020 1 562 115 69 ALA HA H 4.358 0.003 1 563 115 69 ALA HB H 1.300 0.020 1 564 115 69 ALA CA C 52.426 0.023 1 565 115 69 ALA CB C 22.964 0.053 1 566 115 69 ALA N N 116.403 0.300 1 567 116 70 CYS H H 8.331 0.020 1 568 116 70 CYS HA H 5.318 0.005 1 569 116 70 CYS HB2 H 2.820 0.003 1 570 116 70 CYS HB3 H 2.603 0.002 1 571 116 70 CYS CA C 53.847 0.009 1 572 116 70 CYS CB C 40.272 0.016 1 573 116 70 CYS N N 120.083 0.300 1 574 117 71 PHE H H 9.749 0.002 1 575 117 71 PHE HA H 5.217 0.001 1 576 117 71 PHE HB2 H 3.021 0.009 2 577 117 71 PHE HB3 H 3.021 0.009 2 578 117 71 PHE HD1 H 7.313 0.020 3 579 117 71 PHE HD2 H 7.314 0.020 3 580 117 71 PHE HE1 H 7.438 0.020 3 581 117 71 PHE HE2 H 7.436 0.020 3 582 117 71 PHE HZ H 7.082 0.020 1 583 117 71 PHE CA C 56.284 0.032 1 584 117 71 PHE CB C 41.675 0.012 1 585 117 71 PHE CD1 C 132.009 0.300 3 586 117 71 PHE CD2 C 132.012 0.300 3 587 117 71 PHE CE1 C 131.419 0.300 3 588 117 71 PHE CE2 C 131.419 0.300 3 589 117 71 PHE CZ C 128.872 0.300 1 590 117 71 PHE N N 126.359 0.001 1 591 118 72 LEU H H 8.749 0.002 1 592 118 72 LEU HA H 5.140 0.003 1 593 118 72 LEU HB2 H 1.958 0.001 1 594 118 72 LEU HB3 H 1.613 0.006 1 595 118 72 LEU HG H 1.614 0.020 1 596 118 72 LEU HD1 H 0.848 0.020 1 597 118 72 LEU HD2 H 0.815 0.020 1 598 118 72 LEU CA C 53.880 0.007 1 599 118 72 LEU CB C 42.255 0.006 1 600 118 72 LEU CG C 26.981 0.300 1 601 118 72 LEU CD1 C 23.226 0.300 1 602 118 72 LEU CD2 C 26.465 0.300 1 603 118 72 LEU N N 122.072 0.002 1 604 119 73 ILE H H 9.025 0.002 1 605 119 73 ILE HA H 4.877 0.001 1 606 119 73 ILE HB H 2.083 0.001 1 607 119 73 ILE HG12 H 1.215 0.020 1 608 119 73 ILE HG13 H 1.117 0.020 1 609 119 73 ILE HG2 H 0.708 0.020 1 610 119 73 ILE HD1 H 0.576 0.020 1 611 119 73 ILE CA C 59.058 0.003 1 612 119 73 ILE CB C 41.579 0.024 1 613 119 73 ILE CG1 C 27.773 0.004 1 614 119 73 ILE CG2 C 18.411 0.300 1 615 119 73 ILE CD1 C 12.318 0.300 1 616 119 73 ILE N N 125.288 0.005 1 617 120 74 ASN H H 8.733 0.002 1 618 120 74 ASN HA H 5.390 0.004 1 619 120 74 ASN HB2 H 3.170 0.004 1 620 120 74 ASN HB3 H 2.981 0.003 1 621 120 74 ASN CA C 51.453 0.021 1 622 120 74 ASN CB C 39.900 0.009 1 623 120 74 ASN N N 121.433 0.002 1 624 121 75 CYS H H 10.699 0.001 1 625 121 75 CYS HA H 4.480 0.003 1 626 121 75 CYS HB2 H 2.986 0.002 1 627 121 75 CYS HB3 H 2.746 0.003 1 628 121 75 CYS CA C 55.686 0.008 1 629 121 75 CYS CB C 41.703 0.020 1 630 121 75 CYS N N 122.726 0.007 1 631 122 76 LEU H H 8.294 0.002 1 632 122 76 LEU HA H 5.356 0.001 1 633 122 76 LEU HB2 H 2.034 0.001 1 634 122 76 LEU HB3 H 1.095 0.002 1 635 122 76 LEU HG H 1.498 0.020 1 636 122 76 LEU HD1 H 0.786 0.020 1 637 122 76 LEU HD2 H 0.837 0.020 1 638 122 76 LEU CA C 53.531 0.034 1 639 122 76 LEU CB C 44.209 0.020 1 640 122 76 LEU CG C 27.121 0.300 1 641 122 76 LEU CD1 C 23.068 0.300 1 642 122 76 LEU CD2 C 25.519 0.300 1 643 122 76 LEU N N 121.007 0.010 1 644 123 77 TYR H H 9.036 0.002 1 645 123 77 TYR HA H 4.613 0.020 1 646 123 77 TYR HB2 H 2.785 0.002 2 647 123 77 TYR HB3 H 2.785 0.002 2 648 123 77 TYR HD1 H 7.197 0.020 3 649 123 77 TYR HD2 H 7.199 0.020 3 650 123 77 TYR HE1 H 6.841 0.020 3 651 123 77 TYR HE2 H 6.838 0.020 3 652 123 77 TYR CA C 57.673 0.008 1 653 123 77 TYR CB C 41.076 0.036 1 654 123 77 TYR CD1 C 133.194 0.300 3 655 123 77 TYR CD2 C 133.187 0.300 3 656 123 77 TYR CE1 C 118.427 0.300 3 657 123 77 TYR CE2 C 118.441 0.300 3 658 123 77 TYR N N 123.059 0.010 1 659 124 78 GLU H H 9.174 0.001 1 660 124 78 GLU HA H 3.567 0.020 1 661 124 78 GLU HB2 H 1.859 0.008 1 662 124 78 GLU HB3 H 1.727 0.005 1 663 124 78 GLU HG2 H 1.500 0.020 2 664 124 78 GLU HG3 H 1.500 0.020 2 665 124 78 GLU CA C 57.582 0.023 1 666 124 78 GLU CB C 26.830 0.010 1 667 124 78 GLU CG C 35.569 0.300 1 668 124 78 GLU N N 128.709 0.019 1 669 125 79 GLN H H 8.423 0.001 1 670 125 79 GLN HA H 3.729 0.002 1 671 125 79 GLN HB2 H 2.340 0.020 2 672 125 79 GLN HB3 H 2.340 0.020 2 673 125 79 GLN HG2 H 2.279 0.020 2 674 125 79 GLN HG3 H 2.279 0.020 2 675 125 79 GLN CA C 57.813 0.036 1 676 125 79 GLN CB C 27.285 0.024 1 677 125 79 GLN CG C 34.623 0.300 1 678 125 79 GLN N N 108.027 0.001 1 679 126 80 ASN H H 8.127 0.001 1 680 126 80 ASN HA H 5.034 0.002 1 681 126 80 ASN HB2 H 2.909 0.002 1 682 126 80 ASN HB3 H 2.687 0.003 1 683 126 80 ASN HD21 H 7.575 0.020 1 684 126 80 ASN HD22 H 6.983 0.020 1 685 126 80 ASN CA C 52.197 0.030 1 686 126 80 ASN CB C 40.737 0.017 1 687 126 80 ASN N N 118.469 0.006 1 688 126 80 ASN ND2 N 115.185 0.001 1 689 127 81 PHE H H 9.057 0.001 1 690 127 81 PHE HA H 5.028 0.020 1 691 127 81 PHE HB2 H 3.272 0.002 1 692 127 81 PHE HB3 H 3.070 0.001 1 693 127 81 PHE HD1 H 7.338 0.020 3 694 127 81 PHE HD2 H 7.338 0.020 3 695 127 81 PHE CA C 58.489 0.001 1 696 127 81 PHE CB C 39.255 0.017 1 697 127 81 PHE CD1 C 132.860 0.300 3 698 127 81 PHE CD2 C 132.860 0.300 3 699 127 81 PHE N N 124.609 0.003 1 700 128 82 VAL H H 8.399 0.001 1 701 128 82 VAL HA H 4.569 0.004 1 702 128 82 VAL HB H 2.484 0.001 1 703 128 82 VAL HG1 H 0.403 0.020 1 704 128 82 VAL HG2 H 0.981 0.020 1 705 128 82 VAL CA C 61.145 0.016 1 706 128 82 VAL CB C 33.013 0.027 1 707 128 82 VAL CG1 C 17.851 0.300 1 708 128 82 VAL CG2 C 21.930 0.300 1 709 128 82 VAL N N 119.384 0.006 1 710 129 83 CYS H H 5.437 0.002 1 711 129 83 CYS HA H 3.484 0.001 1 712 129 83 CYS HB2 H 3.035 0.004 1 713 129 83 CYS HB3 H 1.934 0.010 1 714 129 83 CYS CA C 56.190 0.023 1 715 129 83 CYS CB C 44.460 0.018 1 716 129 83 CYS N N 116.138 0.004 1 717 130 84 LYS H H 8.098 0.001 1 718 130 84 LYS HA H 4.548 0.005 1 719 130 84 LYS HB2 H 1.877 0.001 1 720 130 84 LYS HB3 H 1.177 0.001 1 721 130 84 LYS HG2 H 1.231 0.020 2 722 130 84 LYS HG3 H 1.231 0.020 2 723 130 84 LYS HD2 H 1.548 0.020 2 724 130 84 LYS HD3 H 1.548 0.020 2 725 130 84 LYS HE2 H 2.879 0.020 1 726 130 84 LYS HE3 H 2.826 0.020 1 727 130 84 LYS CA C 54.014 0.300 1 728 130 84 LYS CB C 35.708 0.032 1 729 130 84 LYS CG C 24.329 0.300 1 730 130 84 LYS CD C 28.749 0.300 1 731 130 84 LYS CE C 42.042 0.005 1 732 130 84 LYS N N 120.084 0.010 1 733 131 85 PHE H H 8.753 0.001 1 734 131 85 PHE HA H 4.665 0.002 1 735 131 85 PHE HB2 H 2.465 0.002 1 736 131 85 PHE HB3 H 2.146 0.004 1 737 131 85 PHE HD1 H 7.039 0.020 3 738 131 85 PHE HD2 H 7.041 0.020 3 739 131 85 PHE CA C 57.699 0.009 1 740 131 85 PHE CB C 44.092 0.044 1 741 131 85 PHE CD1 C 132.273 0.300 3 742 131 85 PHE CD2 C 132.282 0.300 3 743 131 85 PHE N N 118.423 0.010 1 744 132 86 ALA H H 9.351 0.002 1 745 132 86 ALA N N 124.179 0.012 1 746 133 87 PRO HA H 4.759 0.003 1 747 133 87 PRO HB2 H 2.258 0.020 1 748 133 87 PRO HB3 H 1.961 0.003 1 749 133 87 PRO HG2 H 2.205 0.020 1 750 133 87 PRO HG3 H 1.955 0.020 1 751 133 87 PRO HD2 H 3.647 0.020 2 752 133 87 PRO HD3 H 3.647 0.020 2 753 133 87 PRO CA C 63.214 0.300 1 754 133 87 PRO CB C 31.654 0.014 1 755 133 87 PRO CG C 28.172 0.300 1 756 133 87 PRO CD C 50.704 0.300 1 757 134 88 ARG H H 8.697 0.001 1 758 134 88 ARG HA H 4.235 0.004 1 759 134 88 ARG HB2 H 1.567 0.005 2 760 134 88 ARG HB3 H 1.567 0.005 2 761 134 88 ARG HG2 H 1.463 0.020 1 762 134 88 ARG HG3 H 1.338 0.020 1 763 134 88 ARG HD2 H 2.708 0.020 1 764 134 88 ARG HD3 H 2.213 0.020 1 765 134 88 ARG CA C 57.062 0.037 1 766 134 88 ARG CB C 32.201 0.012 1 767 134 88 ARG CG C 26.889 0.005 1 768 134 88 ARG CD C 43.692 0.035 1 769 134 88 ARG N N 126.012 0.011 1 770 135 89 GLU H H 8.635 0.001 1 771 135 89 GLU HA H 4.338 0.001 1 772 135 89 GLU HB2 H 2.059 0.001 2 773 135 89 GLU HB3 H 2.059 0.001 2 774 135 89 GLU HG2 H 2.371 0.020 2 775 135 89 GLU HG3 H 2.371 0.020 2 776 135 89 GLU CA C 57.770 0.001 1 777 135 89 GLU CB C 30.216 0.013 1 778 135 89 GLU CG C 36.339 0.300 1 779 135 89 GLU N N 125.645 0.002 1 780 136 90 GLY H H 9.067 0.001 1 781 136 90 GLY N N 109.976 0.006 1 782 137 91 PHE HA H 5.670 0.003 1 783 137 91 PHE HB2 H 2.935 0.005 2 784 137 91 PHE HB3 H 2.935 0.005 2 785 137 91 PHE HD1 H 7.053 0.020 3 786 137 91 PHE HD2 H 7.056 0.020 3 787 137 91 PHE CA C 56.044 0.018 1 788 137 91 PHE CB C 44.682 0.300 1 789 137 91 PHE CD1 C 131.335 0.300 3 790 137 91 PHE CD2 C 131.363 0.300 3 791 138 92 ILE H H 8.819 0.020 1 792 138 92 ILE HA H 4.512 0.004 1 793 138 92 ILE HB H 1.618 0.004 1 794 138 92 ILE HG12 H 1.314 0.020 1 795 138 92 ILE HG13 H 0.922 0.020 1 796 138 92 ILE HG2 H 0.603 0.020 1 797 138 92 ILE HD1 H 0.795 0.020 1 798 138 92 ILE CA C 60.663 0.014 1 799 138 92 ILE CB C 42.757 0.017 1 800 138 92 ILE CG1 C 27.756 0.022 1 801 138 92 ILE CG2 C 16.958 0.300 1 802 138 92 ILE CD1 C 13.684 0.300 1 803 138 92 ILE N N 117.338 0.300 1 804 139 93 ASN H H 8.907 0.002 1 805 139 93 ASN HA H 6.049 0.001 1 806 139 93 ASN HB2 H 2.941 0.008 1 807 139 93 ASN HB3 H 2.812 0.016 1 808 139 93 ASN CA C 50.385 0.021 1 809 139 93 ASN CB C 43.876 0.017 1 810 139 93 ASN N N 117.173 0.008 1 811 140 94 TYR H H 9.552 0.020 1 812 140 94 TYR HA H 5.149 0.001 1 813 140 94 TYR HB2 H 2.855 0.002 1 814 140 94 TYR HB3 H 2.767 0.007 1 815 140 94 TYR HD1 H 6.681 0.020 3 816 140 94 TYR HD2 H 6.697 0.020 3 817 140 94 TYR HE1 H 6.501 0.020 3 818 140 94 TYR HE2 H 6.508 0.020 3 819 140 94 TYR CA C 57.032 0.008 1 820 140 94 TYR CB C 41.736 0.004 1 821 140 94 TYR CD1 C 132.376 0.300 3 822 140 94 TYR CD2 C 132.376 0.300 3 823 140 94 TYR CE1 C 118.150 0.300 3 824 140 94 TYR CE2 C 118.181 0.300 3 825 140 94 TYR N N 123.938 0.300 1 826 141 95 LEU H H 9.048 0.020 1 827 141 95 LEU HA H 5.537 0.002 1 828 141 95 LEU HB2 H 1.948 0.002 1 829 141 95 LEU HB3 H 1.657 0.006 1 830 141 95 LEU HG H 1.649 0.020 1 831 141 95 LEU HD1 H 0.651 0.020 1 832 141 95 LEU HD2 H 0.491 0.020 1 833 141 95 LEU CA C 54.949 0.008 1 834 141 95 LEU CB C 45.427 0.020 1 835 141 95 LEU CG C 28.872 0.300 1 836 141 95 LEU CD1 C 27.489 0.300 1 837 141 95 LEU CD2 C 25.099 0.300 1 838 141 95 LEU N N 122.751 0.300 1 839 142 96 THR H H 7.773 0.001 1 840 142 96 THR HA H 4.064 0.006 1 841 142 96 THR HB H 4.270 0.001 1 842 142 96 THR HG2 H 0.811 0.020 1 843 142 96 THR CA C 61.276 0.032 1 844 142 96 THR CB C 69.776 0.014 1 845 142 96 THR CG2 C 23.690 0.300 1 846 142 96 THR N N 113.108 0.021 1 847 143 97 ARG H H 8.191 0.002 1 848 143 97 ARG HA H 3.955 0.002 1 849 143 97 ARG HB2 H 1.865 0.020 2 850 143 97 ARG HB3 H 1.865 0.020 2 851 143 97 ARG HG2 H 1.664 0.020 2 852 143 97 ARG HG3 H 1.664 0.020 2 853 143 97 ARG HD2 H 3.200 0.020 2 854 143 97 ARG HD3 H 3.200 0.020 2 855 143 97 ARG CA C 59.704 0.027 1 856 143 97 ARG CB C 29.934 0.013 1 857 143 97 ARG CG C 27.419 0.300 1 858 143 97 ARG CD C 43.299 0.300 1 859 143 97 ARG N N 120.964 0.009 1 860 144 98 GLU H H 8.655 0.002 1 861 144 98 GLU HA H 4.112 0.002 1 862 144 98 GLU HB2 H 2.037 0.001 2 863 144 98 GLU HB3 H 2.037 0.001 2 864 144 98 GLU HG2 H 2.373 0.020 1 865 144 98 GLU HG3 H 2.312 0.020 1 866 144 98 GLU CA C 59.897 0.027 1 867 144 98 GLU CB C 29.694 0.027 1 868 144 98 GLU CG C 36.755 0.004 1 869 144 98 GLU N N 117.028 0.005 1 870 145 99 VAL H H 7.267 0.002 1 871 145 99 VAL HA H 4.420 0.003 1 872 145 99 VAL HB H 2.486 0.003 1 873 145 99 VAL HG1 H 1.051 0.020 1 874 145 99 VAL HG2 H 1.176 0.020 1 875 145 99 VAL CA C 62.537 0.023 1 876 145 99 VAL CB C 32.309 0.013 1 877 145 99 VAL CG1 C 21.676 0.300 1 878 145 99 VAL CG2 C 20.958 0.300 1 879 145 99 VAL N N 111.215 0.010 1 880 146 100 TYR H H 8.538 0.020 1 881 146 100 TYR HA H 3.893 0.001 1 882 146 100 TYR HB2 H 3.071 0.020 1 883 146 100 TYR HB3 H 2.999 0.013 1 884 146 100 TYR HD1 H 6.951 0.020 3 885 146 100 TYR HD2 H 6.955 0.020 3 886 146 100 TYR HE1 H 6.760 0.020 3 887 146 100 TYR HE2 H 6.771 0.020 3 888 146 100 TYR CA C 62.531 0.008 1 889 146 100 TYR CB C 38.341 0.008 1 890 146 100 TYR CD1 C 132.998 0.300 3 891 146 100 TYR CD2 C 133.018 0.300 3 892 146 100 TYR CE1 C 118.237 0.300 3 893 146 100 TYR CE2 C 118.237 0.300 3 894 146 100 TYR N N 123.463 0.300 1 895 147 101 ARG H H 8.084 0.001 1 896 147 101 ARG HA H 3.813 0.002 1 897 147 101 ARG HB2 H 1.867 0.001 2 898 147 101 ARG HB3 H 1.867 0.001 2 899 147 101 ARG HG2 H 1.787 0.020 1 900 147 101 ARG HG3 H 1.585 0.020 1 901 147 101 ARG HD2 H 3.209 0.020 2 902 147 101 ARG HD3 H 3.209 0.020 2 903 147 101 ARG CA C 59.770 0.040 1 904 147 101 ARG CB C 29.496 0.024 1 905 147 101 ARG CG C 27.437 0.017 1 906 147 101 ARG CD C 43.404 0.300 1 907 147 101 ARG N N 116.639 0.004 1 908 148 102 SER H H 7.178 0.001 1 909 148 102 SER HA H 3.988 0.020 1 910 148 102 SER HB2 H 3.087 0.002 1 911 148 102 SER HB3 H 2.890 0.002 1 912 148 102 SER CA C 62.023 0.300 1 913 148 102 SER CB C 61.996 0.023 1 914 148 102 SER N N 115.200 0.008 1 915 149 103 TYR H H 7.299 0.020 1 916 149 103 TYR HA H 3.623 0.002 1 917 149 103 TYR HB2 H 2.788 0.006 1 918 149 103 TYR HB3 H 2.373 0.001 1 919 149 103 TYR HD1 H 5.904 0.020 3 920 149 103 TYR HD2 H 5.904 0.020 3 921 149 103 TYR HE1 H 6.416 0.020 3 922 149 103 TYR HE2 H 6.406 0.020 3 923 149 103 TYR CA C 60.696 0.014 1 924 149 103 TYR CB C 38.856 0.031 1 925 149 103 TYR CD1 C 133.429 0.300 3 926 149 103 TYR CD2 C 133.443 0.300 3 927 149 103 TYR CE1 C 117.165 0.300 3 928 149 103 TYR CE2 C 117.145 0.300 3 929 149 103 TYR N N 123.119 0.300 1 930 150 104 ARG H H 8.473 0.002 1 931 150 104 ARG HA H 3.357 0.002 1 932 150 104 ARG HB2 H 1.651 0.004 1 933 150 104 ARG HB3 H 1.454 0.006 1 934 150 104 ARG HG2 H 1.432 0.020 1 935 150 104 ARG HG3 H 1.333 0.020 1 936 150 104 ARG HD2 H 3.135 0.020 1 937 150 104 ARG HD3 H 2.909 0.020 1 938 150 104 ARG CA C 57.448 0.008 1 939 150 104 ARG CB C 28.681 0.017 1 940 150 104 ARG CG C 26.194 0.009 1 941 150 104 ARG CD C 42.029 0.019 1 942 150 104 ARG N N 118.625 0.002 1 943 151 105 GLN H H 7.367 0.002 1 944 151 105 GLN HA H 3.998 0.001 1 945 151 105 GLN HB2 H 2.046 0.002 2 946 151 105 GLN HB3 H 2.046 0.002 2 947 151 105 GLN HG2 H 2.459 0.020 1 948 151 105 GLN HG3 H 2.340 0.020 1 949 151 105 GLN CA C 58.522 0.010 1 950 151 105 GLN CB C 28.524 0.013 1 951 151 105 GLN CG C 34.035 0.001 1 952 151 105 GLN N N 116.398 0.003 1 953 152 106 LEU H H 7.157 0.002 1 954 152 106 LEU HA H 4.123 0.001 1 955 152 106 LEU HB2 H 1.802 0.004 1 956 152 106 LEU HB3 H 1.604 0.002 1 957 152 106 LEU HG H 1.811 0.020 1 958 152 106 LEU HD1 H 1.004 0.020 1 959 152 106 LEU HD2 H 1.160 0.020 1 960 152 106 LEU CA C 57.105 0.064 1 961 152 106 LEU CB C 41.702 0.040 1 962 152 106 LEU CG C 26.773 0.300 1 963 152 106 LEU CD1 C 23.474 0.300 1 964 152 106 LEU CD2 C 26.312 0.300 1 965 152 106 LEU N N 118.787 0.011 1 966 153 107 VAL H H 7.435 0.002 1 967 153 107 VAL HA H 2.915 0.003 1 968 153 107 VAL HB H 1.485 0.006 1 969 153 107 VAL HG1 H 0.352 0.020 1 970 153 107 VAL HG2 H 0.034 0.020 1 971 153 107 VAL CA C 64.573 0.038 1 972 153 107 VAL CB C 31.602 0.017 1 973 153 107 VAL CG1 C 20.992 0.300 1 974 153 107 VAL CG2 C 20.932 0.300 1 975 153 107 VAL N N 118.800 0.007 1 976 154 108 ASP H H 7.953 0.001 1 977 154 108 ASP HA H 4.331 0.005 1 978 154 108 ASP HB2 H 2.508 0.002 2 979 154 108 ASP HB3 H 2.508 0.002 2 980 154 108 ASP CA C 56.032 0.032 1 981 154 108 ASP CB C 40.366 0.034 1 982 154 108 ASP N N 119.908 0.005 1 983 155 109 HIS H H 7.729 0.003 1 984 155 109 HIS HA H 4.420 0.006 1 985 155 109 HIS HB2 H 3.121 0.020 2 986 155 109 HIS HB3 H 3.121 0.020 2 987 155 109 HIS CA C 57.232 0.009 1 988 155 109 HIS CB C 29.875 0.022 1 989 155 109 HIS N N 117.700 0.016 1 990 156 110 HIS H H 7.967 0.001 1 991 156 110 HIS N N 119.112 0.015 1 stop_ save_