data_15789 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for human MCFD2 ; _BMRB_accession_number 15789 _BMRB_flat_file_name bmr15789.str _Entry_type original _Submission_date 2008-05-30 _Accession_date 2008-05-30 _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 Guy Jodie E. . 2 Wigren Edvard . . 3 Hard Torleif . . 4 Lindqvist Ylva . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 956 "13C chemical shifts" 703 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-28 original author . stop_ _Original_release_date 2008-08-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'New insights into multiple coagulation factor deficiency from the solution structure of human MCFD2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18590741 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guy Jodie E. . 2 Wigren Edvard . . 3 Svard Maria . . 4 Hard Torleif . . 5 Lindqvist Ylva . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 381 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 941 _Page_last 955 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca-bound MCFD2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Chain A' $MCFD2 'Calcium ion 1' $CA 'Calcium ion 2' $CA 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_MCFD2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MCFD2 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; GSHMEEPAASFSQPGSMGLD KNTVHDQEHIMEHLEGVINK PEAEMSPQELQLHYFKMHDY DGNNLLDGLELSTAITHVHK EEGSEQAPLMSEDELINIID GVLRDDDKNNDGYIDYAEFA KSLQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 GLY 2 24 SER 3 25 HIS 4 26 MET 5 27 GLU 6 28 GLU 7 29 PRO 8 30 ALA 9 31 ALA 10 32 SER 11 33 PHE 12 34 SER 13 35 GLN 14 36 PRO 15 37 GLY 16 38 SER 17 39 MET 18 40 GLY 19 41 LEU 20 42 ASP 21 43 LYS 22 44 ASN 23 45 THR 24 46 VAL 25 47 HIS 26 48 ASP 27 49 GLN 28 50 GLU 29 51 HIS 30 52 ILE 31 53 MET 32 54 GLU 33 55 HIS 34 56 LEU 35 57 GLU 36 58 GLY 37 59 VAL 38 60 ILE 39 61 ASN 40 62 LYS 41 63 PRO 42 64 GLU 43 65 ALA 44 66 GLU 45 67 MET 46 68 SER 47 69 PRO 48 70 GLN 49 71 GLU 50 72 LEU 51 73 GLN 52 74 LEU 53 75 HIS 54 76 TYR 55 77 PHE 56 78 LYS 57 79 MET 58 80 HIS 59 81 ASP 60 82 TYR 61 83 ASP 62 84 GLY 63 85 ASN 64 86 ASN 65 87 LEU 66 88 LEU 67 89 ASP 68 90 GLY 69 91 LEU 70 92 GLU 71 93 LEU 72 94 SER 73 95 THR 74 96 ALA 75 97 ILE 76 98 THR 77 99 HIS 78 100 VAL 79 101 HIS 80 102 LYS 81 103 GLU 82 104 GLU 83 105 GLY 84 106 SER 85 107 GLU 86 108 GLN 87 109 ALA 88 110 PRO 89 111 LEU 90 112 MET 91 113 SER 92 114 GLU 93 115 ASP 94 116 GLU 95 117 LEU 96 118 ILE 97 119 ASN 98 120 ILE 99 121 ILE 100 122 ASP 101 123 GLY 102 124 VAL 103 125 LEU 104 126 ARG 105 127 ASP 106 128 ASP 107 129 ASP 108 130 LYS 109 131 ASN 110 132 ASN 111 133 ASP 112 134 GLY 113 135 TYR 114 136 ILE 115 137 ASP 116 138 TYR 117 139 ALA 118 140 GLU 119 141 PHE 120 142 ALA 121 143 LYS 122 144 SER 123 145 LEU 124 146 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2VRG "Structure Of Human Mcfd2" 100.00 124 100.00 100.00 1.31e-83 PDB 3A4U "Crystal Structure Of Mcfd2 In Complex With Carbohydrate Recognition Domain Of Ergic-53" 100.81 143 98.40 98.40 1.08e-80 PDB 3LCP "Crystal Structure Of The Carbohydrate Recognition Domain Of Complex With Mcfd2" 71.77 93 100.00 100.00 3.91e-56 PDB 3WHT "Crystal Structure Of Ergic-53/mcfd2, Calcium-free Form" 65.32 104 100.00 100.00 1.24e-49 PDB 3WHU "Crystal Structure Of Ergic-53/mcfd2, Calcium/man2-bound Form" 65.32 104 100.00 100.00 1.24e-49 PDB 3WNX "Crystal Structure Of Ergic-53/mcfd2, Calcium/man3-bound Form" 65.32 104 100.00 100.00 1.24e-49 DBJ BAF84816 "unnamed protein product [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 EMBL CAD38756 "hypothetical protein [Homo sapiens]" 100.00 175 97.58 98.39 5.40e-82 EMBL CAH18359 "hypothetical protein [Homo sapiens]" 75.81 94 100.00 100.00 7.00e-60 EMBL CAH90418 "hypothetical protein [Pongo abelii]" 100.00 146 97.58 98.39 1.46e-81 EMBL CAH91759 "hypothetical protein [Pongo abelii]" 75.00 93 100.00 100.00 5.62e-59 EMBL CAH91764 "hypothetical protein [Pongo abelii]" 100.00 146 97.58 98.39 1.46e-81 GB AAH37845 "MCFD2 protein [Homo sapiens]" 75.81 94 100.00 100.00 7.00e-60 GB AAH40357 "Multiple coagulation factor deficiency 2 [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 GB AAM28465 "neural stem cell derived neuronal survival protein precursor [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 GB AAP23162 "multiple coagulation factor deficiency protein 2 [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 GB AAY15013 "unknown [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 REF NP_001127284 "multiple coagulation factor deficiency protein 2 homolog precursor [Pongo abelii]" 100.00 146 97.58 98.39 1.46e-81 REF NP_001164977 "multiple coagulation factor deficiency protein 2 isoform A precursor [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 REF NP_001164978 "multiple coagulation factor deficiency protein 2 isoform A precursor [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 REF NP_001164979 "multiple coagulation factor deficiency protein 2 isoform A precursor [Homo sapiens]" 100.00 146 97.58 98.39 1.46e-81 REF NP_001164980 "multiple coagulation factor deficiency protein 2 isoform B [Homo sapiens]" 75.81 94 100.00 100.00 7.00e-60 SP Q5R8Z6 "RecName: Full=Multiple coagulation factor deficiency protein 2 homolog; Flags: Precursor" 100.00 146 97.58 98.39 1.46e-81 SP Q8NI22 "RecName: Full=Multiple coagulation factor deficiency protein 2; AltName: Full=Neural stem cell-derived neuronal survival protei" 100.00 146 97.58 98.39 1.46e-81 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MCFD2 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 $MCFD2 'recombinant technology' . Escherichia coli . 'pET 28' 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 $MCFD2 0.5 mM '[U-99% 15N]' $CA 30 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MCFD2 0.5 mM '[U-99% 13C; U-99% 15N]' $CA 30 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MCFD2 0.5 mM '[U-99% 13C; U-99% 15N]' $CA 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_CcpNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _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_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_2 save_ save_3D_13C-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _Sample_label $sample_2 save_ save_3D_13C-edited_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_condition_H2O_D2O_samples _Saveframe_category sample_conditions _Details 'These experiments were performed using 90% H2O and 10% D2O.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.03 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_condition_D2O_samples _Saveframe_category sample_conditions _Details 'These experiments were performed with 100% D2O as the solvent system' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.03 . M 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_MCFD2_H2O_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details 'Errors for each shift (from CCPN analysis) are given in the deposited file.' loop_ _Software_label $NMRPipe $CcpNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D HCCH-COSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' (HB)CB(CGCDCE)HE '3D 13C-edited NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_condition_H2O_D2O_samples _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Chain A' _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 30 8 ALA H H 8.326 0.006 1 2 30 8 ALA HB H 1.368 0.000 1 3 30 8 ALA C C 176.669 0.000 1 4 30 8 ALA N N 124.074 0.023 1 5 31 9 ALA H H 8.199 0.006 1 6 31 9 ALA HA H 4.248 0.012 1 7 31 9 ALA HB H 1.324 0.006 1 8 31 9 ALA C C 177.631 0.000 1 9 31 9 ALA CA C 52.534 0.053 1 10 31 9 ALA CB C 19.163 0.079 1 11 31 9 ALA N N 123.143 0.037 1 12 32 10 SER H H 8.090 0.005 1 13 32 10 SER HA H 4.353 0.013 1 14 32 10 SER HB2 H 3.751 0.006 1 15 32 10 SER HB3 H 3.751 0.006 1 16 32 10 SER C C 177.722 0.000 1 17 32 10 SER CA C 58.296 0.084 1 18 32 10 SER CB C 63.740 0.035 1 19 32 10 SER N N 114.500 0.025 1 20 33 11 PHE H H 8.097 0.008 1 21 33 11 PHE HA H 4.656 0.003 1 22 33 11 PHE HB2 H 3.025 0.007 2 23 33 11 PHE HB3 H 3.147 0.005 2 24 33 11 PHE HE1 H 7.231 0.005 3 25 33 11 PHE HE2 H 7.231 0.005 3 26 33 11 PHE C C 174.159 0.000 1 27 33 11 PHE CA C 57.707 0.032 1 28 33 11 PHE CB C 39.617 0.054 1 29 33 11 PHE CE1 C 131.928 0.003 3 30 33 11 PHE CE2 C 131.928 0.003 3 31 33 11 PHE N N 121.690 0.011 1 32 34 12 SER H H 8.083 0.004 1 33 34 12 SER HA H 4.393 0.014 1 34 34 12 SER HB2 H 3.749 0.002 1 35 34 12 SER HB3 H 3.758 0.007 1 36 34 12 SER C C 175.511 0.000 1 37 34 12 SER CA C 58.063 0.075 1 38 34 12 SER CB C 63.823 0.120 1 39 34 12 SER N N 117.255 0.019 1 40 35 13 GLN H H 8.245 0.007 1 41 35 13 GLN HA H 4.589 0.009 1 42 35 13 GLN HB2 H 1.919 0.004 2 43 35 13 GLN HB3 H 2.077 0.006 2 44 35 13 GLN HG2 H 2.361 0.005 1 45 35 13 GLN HG3 H 2.360 0.006 1 46 35 13 GLN C C 173.690 0.000 1 47 35 13 GLN CB C 28.854 0.084 1 48 35 13 GLN CG C 33.465 0.000 1 49 35 13 GLN N N 122.888 0.041 1 50 36 14 PRO HA H 4.396 0.006 1 51 36 14 PRO HB3 H 2.297 0.012 1 52 36 14 PRO HD2 H 3.680 0.000 2 53 36 14 PRO HD3 H 3.788 0.000 2 54 36 14 PRO HG2 H 1.998 0.000 1 55 36 14 PRO HG3 H 1.996 0.000 1 56 36 14 PRO CA C 63.696 0.018 1 57 36 14 PRO CB C 32.138 0.088 1 58 36 14 PRO CD C 50.633 0.004 1 59 36 14 PRO CG C 27.414 0.000 1 60 37 15 GLY H H 8.511 0.009 1 61 37 15 GLY HA2 H 3.931 0.018 1 62 37 15 GLY HA3 H 3.946 0.013 1 63 37 15 GLY C C 177.594 0.000 1 64 37 15 GLY CA C 45.413 0.021 1 65 37 15 GLY N N 109.495 0.011 1 66 38 16 SER HA H 4.451 0.010 1 67 38 16 SER HB2 H 3.889 0.018 1 68 38 16 SER HB3 H 3.883 0.019 1 69 38 16 SER C C 174.418 0.000 1 70 38 16 SER CA C 58.409 0.105 1 71 38 16 SER CB C 63.792 0.091 1 72 39 17 MET HA H 4.484 0.021 1 73 39 17 MET HB2 H 1.999 0.015 1 74 39 17 MET HB3 H 1.998 0.010 1 75 39 17 MET HG2 H 2.531 0.000 1 76 39 17 MET HG3 H 2.531 0.000 1 77 39 17 MET C C 174.784 0.000 1 78 39 17 MET CA C 55.731 0.079 1 79 39 17 MET CB C 32.711 0.108 1 80 39 17 MET N N 121.732 0.025 1 81 40 18 GLY HA2 H 3.908 0.005 1 82 40 18 GLY HA3 H 3.908 0.005 1 83 40 18 GLY C C 176.581 0.000 1 84 40 18 GLY CA C 45.512 0.000 1 85 41 19 LEU H H 8.029 0.006 1 86 41 19 LEU HA H 4.305 0.007 1 87 41 19 LEU HB2 H 1.569 0.013 2 88 41 19 LEU HB3 H 1.589 0.016 2 89 41 19 LEU HD1 H 0.832 0.005 1 90 41 19 LEU HD2 H 0.841 0.000 1 91 41 19 LEU C C 174.076 0.000 1 92 41 19 LEU CA C 55.220 0.007 1 93 41 19 LEU CB C 42.382 0.059 1 94 41 19 LEU CD1 C 20.988 0.034 1 95 41 19 LEU N N 121.430 0.023 1 96 42 20 ASP H H 8.344 0.003 1 97 42 20 ASP HA H 4.555 0.005 1 98 42 20 ASP HB2 H 2.660 0.025 1 99 42 20 ASP C C 177.081 0.000 1 100 42 20 ASP CA C 54.345 0.092 1 101 42 20 ASP CB C 41.073 0.048 1 102 42 20 ASP N N 120.904 0.026 1 103 44 22 ASN H H 8.441 0.005 1 104 44 22 ASN HA H 4.704 0.041 1 105 44 22 ASN HB2 H 2.599 0.023 2 106 44 22 ASN HB3 H 2.791 0.016 2 107 44 22 ASN HD21 H 6.885 0.004 1 108 44 22 ASN HD22 H 7.647 0.002 1 109 44 22 ASN C C 176.534 0.000 1 110 44 22 ASN CA C 53.689 0.032 1 111 44 22 ASN CB C 38.854 0.035 1 112 44 22 ASN N N 118.933 0.011 1 113 44 22 ASN ND2 N 113.306 0.005 1 114 45 23 THR H H 7.989 0.011 1 115 45 23 THR HA H 4.291 0.012 1 116 45 23 THR HB H 4.181 0.016 1 117 45 23 THR HG2 H 1.133 0.006 1 118 45 23 THR C C 175.457 0.000 1 119 45 23 THR CA C 62.204 0.064 1 120 45 23 THR CB C 69.824 0.069 1 121 45 23 THR CG2 C 21.691 0.037 1 122 45 23 THR N N 114.344 0.017 1 123 46 24 VAL HA H 4.000 0.007 1 124 46 24 VAL HB H 1.990 0.006 1 125 46 24 VAL HG1 H 0.856 0.013 1 126 46 24 VAL C C 174.508 0.000 1 127 46 24 VAL CA C 62.704 0.076 1 128 46 24 VAL CB C 32.503 0.036 1 129 46 24 VAL CG1 C 20.725 0.009 1 130 46 24 VAL CG2 C 20.725 0.009 1 131 47 25 HIS H H 8.448 0.007 1 132 47 25 HIS HA H 4.502 0.000 1 133 47 25 HIS HB2 H 3.127 0.012 2 134 47 25 HIS HB3 H 3.237 0.008 2 135 47 25 HIS C C 175.962 0.000 1 136 47 25 HIS CA C 55.359 0.006 1 137 47 25 HIS CB C 29.274 0.024 1 138 47 25 HIS N N 122.014 0.025 1 139 48 26 ASP H H 8.295 0.005 1 140 48 26 ASP HA H 4.558 0.006 1 141 48 26 ASP HB2 H 2.685 0.022 1 142 48 26 ASP HB3 H 2.691 0.021 1 143 48 26 ASP C C 174.368 0.000 1 144 48 26 ASP CA C 54.579 0.079 1 145 48 26 ASP CB C 41.057 0.044 1 146 48 26 ASP N N 121.523 0.031 1 147 49 27 GLN H H 8.383 0.005 1 148 49 27 GLN HA H 4.220 0.007 1 149 49 27 GLN HB2 H 1.952 0.008 2 150 49 27 GLN HB3 H 2.086 0.013 2 151 49 27 GLN HG2 H 2.328 0.006 1 152 49 27 GLN HG3 H 2.318 0.005 1 153 49 27 GLN C C 176.309 0.000 1 154 49 27 GLN CA C 56.403 0.025 1 155 49 27 GLN CB C 29.366 0.092 1 156 49 27 GLN N N 120.167 0.026 1 157 50 28 GLU H H 8.317 0.009 1 158 50 28 GLU HA H 4.163 0.020 1 159 50 28 GLU HB2 H 1.895 0.000 1 160 50 28 GLU HB3 H 1.893 0.003 1 161 50 28 GLU HG2 H 2.163 0.017 1 162 50 28 GLU HG3 H 2.163 0.017 1 163 50 28 GLU C C 176.197 0.000 1 164 50 28 GLU CA C 57.096 0.005 1 165 50 28 GLU CB C 29.962 0.000 1 166 50 28 GLU N N 120.561 0.015 1 167 51 29 HIS HB2 H 3.145 0.000 2 168 51 29 HIS HB3 H 3.259 0.000 2 169 51 29 HIS CA C 55.564 0.000 1 170 51 29 HIS CB C 28.825 0.000 1 171 52 30 ILE H H 8.063 0.007 1 172 52 30 ILE HA H 4.053 0.006 1 173 52 30 ILE HB H 1.825 0.005 1 174 52 30 ILE HD1 H 0.832 0.021 1 175 52 30 ILE HG12 H 1.148 0.006 2 176 52 30 ILE HG13 H 1.433 0.007 2 177 52 30 ILE HG2 H 0.853 0.009 1 178 52 30 ILE C C 174.659 0.000 1 179 52 30 ILE CA C 61.911 0.035 1 180 52 30 ILE CB C 38.573 0.062 1 181 52 30 ILE CD1 C 12.941 0.025 1 182 52 30 ILE CG1 C 27.404 0.117 1 183 52 30 ILE CG2 C 17.524 0.032 1 184 52 30 ILE N N 121.966 0.025 1 185 53 31 MET H H 8.391 0.009 1 186 53 31 MET HA H 4.409 0.012 1 187 53 31 MET HB2 H 1.983 0.004 2 188 53 31 MET HB3 H 2.016 0.022 2 189 53 31 MET HE H 2.060 0.010 1 190 53 31 MET HG2 H 2.511 0.023 2 191 53 31 MET HG3 H 2.609 0.046 2 192 53 31 MET C C 176.394 0.000 1 193 53 31 MET CA C 55.654 0.032 1 194 53 31 MET CB C 32.433 0.065 1 195 53 31 MET CE C 16.938 0.026 1 196 53 31 MET CG C 32.161 0.110 1 197 53 31 MET N N 122.899 0.035 1 198 54 32 GLU H H 8.197 0.009 1 199 54 32 GLU HA H 4.178 0.008 1 200 54 32 GLU HB2 H 1.908 0.008 1 201 54 32 GLU HB3 H 1.907 0.008 1 202 54 32 GLU HG2 H 2.187 0.002 1 203 54 32 GLU HG3 H 2.203 0.014 1 204 54 32 GLU C C 176.284 0.000 1 205 54 32 GLU CA C 56.931 0.038 1 206 54 32 GLU CB C 30.235 0.061 1 207 54 32 GLU N N 121.314 0.049 1 208 55 33 HIS H H 8.365 0.007 1 209 55 33 HIS HA H 4.691 0.012 1 210 55 33 HIS HB2 H 3.133 0.007 2 211 55 33 HIS HB3 H 3.252 0.007 2 212 55 33 HIS C C 176.312 0.000 1 213 55 33 HIS CA C 55.488 0.011 1 214 55 33 HIS CB C 29.038 0.054 1 215 55 33 HIS N N 118.795 0.025 1 216 56 34 LEU H H 8.230 0.020 1 217 56 34 LEU HA H 4.285 0.003 1 218 56 34 LEU HB2 H 1.553 0.014 1 219 56 34 LEU C C 174.444 0.000 1 220 56 34 LEU CA C 56.666 0.000 1 221 56 34 LEU CB C 42.321 0.076 1 222 56 34 LEU N N 123.426 0.064 1 223 57 35 GLU CA C 57.008 0.000 1 224 57 35 GLU CB C 29.998 0.000 1 225 58 36 GLY HA2 H 3.930 0.008 1 226 58 36 GLY HA3 H 3.930 0.008 1 227 58 36 GLY C C 176.952 0.000 1 228 58 36 GLY CA C 45.429 0.040 1 229 59 37 VAL H H 7.839 0.018 1 230 59 37 VAL HA H 4.083 0.004 1 231 59 37 VAL HB H 2.037 0.007 1 232 59 37 VAL HG1 H 0.881 0.007 2 233 59 37 VAL HG2 H 0.897 0.035 2 234 59 37 VAL C C 173.962 0.000 1 235 59 37 VAL CA C 62.450 0.042 1 236 59 37 VAL CB C 32.703 0.026 1 237 59 37 VAL CG1 C 20.814 0.053 1 238 59 37 VAL CG2 C 20.814 0.053 1 239 59 37 VAL N N 119.265 0.013 1 240 60 38 ILE H H 8.119 0.014 1 241 60 38 ILE HA H 4.131 0.013 1 242 60 38 ILE HB H 1.820 0.006 1 243 60 38 ILE HD1 H 0.812 0.001 1 244 60 38 ILE HG12 H 1.138 0.004 2 245 60 38 ILE HG13 H 1.434 0.004 2 246 60 38 ILE HG2 H 0.853 0.007 1 247 60 38 ILE C C 176.061 0.000 1 248 60 38 ILE CA C 61.038 0.079 1 249 60 38 ILE CB C 38.692 0.029 1 250 60 38 ILE CD1 C 13.018 0.001 1 251 60 38 ILE CG1 C 27.317 0.018 1 252 60 38 ILE CG2 C 17.526 0.001 1 253 60 38 ILE N N 123.665 0.056 1 254 61 39 ASN H H 8.416 0.011 1 255 61 39 ASN HA H 4.696 0.010 1 256 61 39 ASN HB2 H 2.673 0.009 2 257 61 39 ASN HB3 H 2.747 0.019 2 258 61 39 ASN C C 175.410 0.000 1 259 61 39 ASN CA C 52.990 0.031 1 260 61 39 ASN CB C 38.992 0.050 1 261 61 39 ASN N N 123.182 0.083 1 262 61 39 ASN ND2 N 112.772 0.013 1 263 62 40 LYS H H 8.005 0.004 1 264 62 40 LYS HA H 4.533 0.000 1 265 62 40 LYS C C 174.301 0.000 1 266 62 40 LYS CA C 54.325 0.000 1 267 62 40 LYS CB C 32.934 0.000 1 268 62 40 LYS N N 122.933 0.039 1 269 63 41 PRO CA C 63.122 0.064 1 270 63 41 PRO CB C 32.662 0.871 1 271 64 42 GLU H H 8.650 0.003 1 272 64 42 GLU HA H 4.087 0.005 1 273 64 42 GLU HB2 H 1.946 0.000 1 274 64 42 GLU C C 177.473 0.000 1 275 64 42 GLU CA C 58.060 0.008 1 276 64 42 GLU CB C 29.739 0.024 1 277 64 42 GLU N N 122.048 0.035 1 278 65 43 ALA H H 8.271 0.003 1 279 65 43 ALA HA H 4.229 0.016 1 280 65 43 ALA HB H 1.397 0.006 1 281 65 43 ALA C C 177.494 0.000 1 282 65 43 ALA CA C 53.174 0.047 1 283 65 43 ALA CB C 19.279 0.059 1 284 65 43 ALA N N 121.573 0.067 1 285 66 44 GLU H H 7.965 0.008 1 286 66 44 GLU HA H 4.309 0.010 1 287 66 44 GLU HB2 H 1.824 0.002 2 288 66 44 GLU HB3 H 2.178 0.019 2 289 66 44 GLU HG2 H 2.216 0.017 1 290 66 44 GLU HG3 H 2.216 0.016 1 291 66 44 GLU C C 177.876 0.000 1 292 66 44 GLU CA C 55.863 0.075 1 293 66 44 GLU CG C 36.187 0.076 1 294 66 44 GLU N N 117.171 0.045 1 295 67 45 MET H H 7.827 0.008 1 296 67 45 MET HA H 4.422 0.008 1 297 67 45 MET HB2 H 1.977 0.003 1 298 67 45 MET HB3 H 1.977 0.003 1 299 67 45 MET HE H 1.728 0.003 1 300 67 45 MET HG3 H 2.578 0.008 1 301 67 45 MET C C 176.315 0.000 1 302 67 45 MET CA C 55.716 0.146 1 303 67 45 MET CB C 34.295 0.029 1 304 67 45 MET CE C 17.489 0.023 1 305 67 45 MET CG C 33.259 0.032 1 306 67 45 MET N N 121.004 0.030 1 307 68 46 SER H H 8.937 0.019 1 308 68 46 SER HA H 4.735 0.020 1 309 68 46 SER HB2 H 3.979 0.000 2 310 68 46 SER HB3 H 4.328 0.000 2 311 68 46 SER C C 175.912 0.000 1 312 68 46 SER CA C 56.614 0.000 1 313 68 46 SER N N 120.323 0.017 1 314 69 47 PRO HA H 4.275 0.006 1 315 69 47 PRO HB2 H 2.415 0.002 1 316 69 47 PRO HD2 H 3.880 0.003 2 317 69 47 PRO HD3 H 3.951 0.004 2 318 69 47 PRO HG2 H 2.055 0.003 2 319 69 47 PRO HG3 H 2.204 0.001 2 320 69 47 PRO CA C 66.049 0.061 1 321 69 47 PRO CB C 31.816 0.058 1 322 69 47 PRO CD C 50.170 0.061 1 323 69 47 PRO CG C 28.151 0.033 1 324 70 48 GLN H H 8.317 0.018 1 325 70 48 GLN HA H 4.098 0.008 1 326 70 48 GLN HB2 H 2.065 0.014 1 327 70 48 GLN HB3 H 2.065 0.014 1 328 70 48 GLN HE21 H 6.860 0.002 1 329 70 48 GLN HE22 H 7.527 0.001 1 330 70 48 GLN HG2 H 2.444 0.011 2 331 70 48 GLN HG3 H 2.508 0.002 2 332 70 48 GLN C C 179.016 0.000 1 333 70 48 GLN CA C 59.347 0.032 1 334 70 48 GLN CB C 28.150 0.157 1 335 70 48 GLN CG C 34.444 0.040 1 336 70 48 GLN N N 116.274 0.016 1 337 70 48 GLN NE2 N 112.224 0.010 1 338 71 49 GLU H H 7.746 0.013 1 339 71 49 GLU HA H 3.981 0.012 1 340 71 49 GLU HB2 H 1.999 0.013 2 341 71 49 GLU HB3 H 2.284 0.004 2 342 71 49 GLU HG2 H 2.282 0.002 2 343 71 49 GLU HG3 H 2.351 0.003 2 344 71 49 GLU C C 178.403 0.000 1 345 71 49 GLU CA C 59.037 0.075 1 346 71 49 GLU CB C 29.938 0.045 1 347 71 49 GLU CG C 36.973 0.111 1 348 71 49 GLU N N 120.802 0.033 1 349 72 50 LEU H H 8.554 0.016 1 350 72 50 LEU HA H 4.104 0.013 1 351 72 50 LEU HB2 H 1.678 0.008 1 352 72 50 LEU HB3 H 1.678 0.008 1 353 72 50 LEU HD1 H 0.878 0.005 1 354 72 50 LEU HG H 1.505 0.003 1 355 72 50 LEU C C 179.246 0.000 1 356 72 50 LEU CA C 58.045 0.056 1 357 72 50 LEU CB C 42.038 0.035 1 358 72 50 LEU CG C 26.874 0.041 1 359 72 50 LEU N N 121.694 0.035 1 360 73 51 GLN H H 8.040 0.007 1 361 73 51 GLN HA H 4.225 0.013 1 362 73 51 GLN HB2 H 2.312 0.007 2 363 73 51 GLN HB3 H 2.430 0.006 2 364 73 51 GLN HE21 H 6.755 0.002 1 365 73 51 GLN HE22 H 7.142 0.001 1 366 73 51 GLN HG2 H 2.477 0.002 2 367 73 51 GLN HG3 H 2.638 0.005 2 368 73 51 GLN C C 178.894 0.000 1 369 73 51 GLN CA C 59.787 0.092 1 370 73 51 GLN CB C 28.956 0.071 1 371 73 51 GLN CG C 34.760 0.081 1 372 73 51 GLN N N 118.635 0.032 1 373 73 51 GLN NE2 N 109.495 0.020 1 374 74 52 LEU H H 7.879 0.010 1 375 74 52 LEU HA H 4.188 0.013 1 376 74 52 LEU HB2 H 1.493 0.006 2 377 74 52 LEU HB3 H 1.766 0.010 2 378 74 52 LEU HD1 H 0.426 0.002 2 379 74 52 LEU HD2 H 0.652 0.003 2 380 74 52 LEU HG H 1.486 0.006 1 381 74 52 LEU C C 178.134 0.000 1 382 74 52 LEU CA C 58.056 0.074 1 383 74 52 LEU CB C 41.447 0.048 1 384 74 52 LEU CD1 C 22.977 0.042 2 385 74 52 LEU CD2 C 25.033 0.057 2 386 74 52 LEU CG C 26.839 0.024 1 387 74 52 LEU N N 120.799 0.031 1 388 75 53 HIS H H 8.333 0.012 1 389 75 53 HIS HA H 4.340 0.015 1 390 75 53 HIS HB2 H 3.234 0.014 2 391 75 53 HIS HB3 H 3.476 0.002 2 392 75 53 HIS HD2 H 6.910 0.006 1 393 75 53 HIS C C 176.506 0.000 1 394 75 53 HIS CA C 59.322 0.073 1 395 75 53 HIS CB C 28.888 0.081 1 396 75 53 HIS CD2 C 119.760 0.070 1 397 75 53 HIS N N 118.539 0.076 1 398 76 54 TYR H H 8.595 0.019 1 399 76 54 TYR HA H 4.213 0.011 1 400 76 54 TYR HB2 H 3.303 0.009 2 401 76 54 TYR HB3 H 3.404 0.007 2 402 76 54 TYR HD1 H 5.452 1.986 3 403 76 54 TYR HD2 H 5.452 1.986 3 404 76 54 TYR HE1 H 6.777 0.006 3 405 76 54 TYR HE2 H 6.777 0.006 3 406 76 54 TYR C C 176.859 0.000 1 407 76 54 TYR CA C 60.860 0.093 1 408 76 54 TYR CB C 38.129 0.029 1 409 76 54 TYR CD1 C 132.589 0.046 3 410 76 54 TYR CD2 C 132.589 0.046 3 411 76 54 TYR CE1 C 118.069 0.020 3 412 76 54 TYR CE2 C 118.069 0.020 3 413 76 54 TYR N N 119.028 0.049 1 414 77 55 PHE H H 8.282 0.009 1 415 77 55 PHE HA H 3.413 0.005 1 416 77 55 PHE HB2 H 2.969 0.008 2 417 77 55 PHE HB3 H 3.408 0.006 2 418 77 55 PHE HD1 H 6.584 0.009 3 419 77 55 PHE HD2 H 6.584 0.009 3 420 77 55 PHE HE1 H 6.970 0.008 3 421 77 55 PHE HE2 H 6.970 0.008 3 422 77 55 PHE C C 177.668 0.000 1 423 77 55 PHE CA C 62.223 0.014 1 424 77 55 PHE CB C 39.810 0.071 1 425 77 55 PHE CD1 C 131.335 0.036 3 426 77 55 PHE CD2 C 131.335 0.036 3 427 77 55 PHE CE1 C 131.280 0.070 3 428 77 55 PHE CE2 C 131.280 0.070 3 429 77 55 PHE N N 121.032 0.041 1 430 78 56 LYS H H 8.496 0.015 1 431 78 56 LYS HA H 3.831 0.006 1 432 78 56 LYS HB2 H 1.817 0.002 2 433 78 56 LYS HB3 H 1.906 0.003 2 434 78 56 LYS HD2 H 1.712 0.005 2 435 78 56 LYS HD3 H 1.754 0.001 2 436 78 56 LYS HE2 H 2.936 0.004 2 437 78 56 LYS HE3 H 2.993 0.004 2 438 78 56 LYS HG2 H 1.637 0.003 2 439 78 56 LYS HG3 H 1.705 0.005 2 440 78 56 LYS C C 176.190 0.000 1 441 78 56 LYS CA C 58.598 0.078 1 442 78 56 LYS CB C 31.557 0.045 1 443 78 56 LYS CD C 28.593 0.115 1 444 78 56 LYS CE C 29.114 0.000 1 445 78 56 LYS CG C 25.320 0.100 1 446 78 56 LYS N N 115.969 0.042 1 447 79 57 MET H H 8.012 0.015 1 448 79 57 MET HA H 3.924 0.012 1 449 79 57 MET HB2 H 1.550 0.007 2 450 79 57 MET HB3 H 1.853 0.006 2 451 79 57 MET HE H 1.863 0.004 1 452 79 57 MET HG2 H 1.881 0.002 2 453 79 57 MET HG3 H 2.084 0.004 2 454 79 57 MET C C 180.000 0.000 1 455 79 57 MET CA C 57.353 0.020 1 456 79 57 MET CB C 32.403 0.045 1 457 79 57 MET CE C 16.739 0.058 1 458 79 57 MET CG C 31.454 0.091 1 459 79 57 MET N N 116.674 0.037 1 460 80 58 HIS H H 6.942 0.010 1 461 80 58 HIS HA H 4.013 0.014 1 462 80 58 HIS HB2 H 2.260 0.011 2 463 80 58 HIS HB3 H 3.138 0.010 2 464 80 58 HIS C C 176.555 0.000 1 465 80 58 HIS CA C 56.357 0.048 1 466 80 58 HIS CB C 28.668 0.050 1 467 80 58 HIS N N 113.802 0.050 1 468 81 59 ASP H H 6.720 0.011 1 469 81 59 ASP HB2 H 1.744 0.005 2 470 81 59 ASP HB3 H 2.614 0.015 2 471 81 59 ASP C C 170.967 0.000 1 472 81 59 ASP CA C 51.639 0.059 1 473 81 59 ASP CB C 39.043 0.047 1 474 81 59 ASP N N 118.276 0.061 1 475 82 60 TYR H H 7.496 0.009 1 476 82 60 TYR HA H 4.248 0.006 1 477 82 60 TYR HB2 H 2.949 0.011 2 478 82 60 TYR HB3 H 3.213 0.025 2 479 82 60 TYR HD1 H 7.122 0.005 3 480 82 60 TYR HD2 H 7.122 0.005 3 481 82 60 TYR HE1 H 6.868 0.005 3 482 82 60 TYR HE2 H 6.868 0.005 3 483 82 60 TYR C C 177.518 0.000 1 484 82 60 TYR CA C 60.049 0.086 1 485 82 60 TYR CB C 37.972 0.109 1 486 82 60 TYR CD1 C 132.662 0.039 3 487 82 60 TYR CD2 C 132.662 0.039 3 488 82 60 TYR CE1 C 118.889 0.032 3 489 82 60 TYR CE2 C 118.889 0.032 3 490 82 60 TYR N N 124.297 0.032 1 491 83 61 ASP H H 8.081 0.004 1 492 83 61 ASP HA H 4.606 0.006 1 493 83 61 ASP HB2 H 2.671 0.007 2 494 83 61 ASP HB3 H 3.052 0.006 2 495 83 61 ASP CA C 52.751 0.032 1 496 83 61 ASP CB C 39.634 0.009 1 497 83 61 ASP N N 113.816 0.060 1 498 84 62 GLY H H 7.438 0.006 1 499 84 62 GLY HA2 H 3.810 0.010 2 500 84 62 GLY HA3 H 3.838 0.004 2 501 84 62 GLY C C 177.948 0.000 1 502 84 62 GLY CA C 47.540 0.046 1 503 84 62 GLY N N 107.753 0.038 1 504 85 63 ASN H H 7.890 0.009 1 505 85 63 ASN HA H 4.635 0.011 1 506 85 63 ASN HB2 H 2.561 0.004 2 507 85 63 ASN HB3 H 3.189 0.006 2 508 85 63 ASN HD21 H 6.411 0.005 1 509 85 63 ASN HD22 H 7.904 0.010 1 510 85 63 ASN C C 174.585 0.000 1 511 85 63 ASN CA C 52.008 0.015 1 512 85 63 ASN CB C 37.336 0.054 1 513 85 63 ASN N N 117.627 0.051 1 514 85 63 ASN ND2 N 112.597 0.053 1 515 86 64 ASN H H 10.595 0.003 1 516 86 64 ASN HA H 4.147 0.011 1 517 86 64 ASN HB2 H 2.984 0.009 2 518 86 64 ASN HB3 H 3.038 0.004 2 519 86 64 ASN HD21 H 6.765 0.003 1 520 86 64 ASN HD22 H 7.446 0.002 1 521 86 64 ASN C C 175.111 0.000 1 522 86 64 ASN CA C 54.611 0.038 1 523 86 64 ASN CB C 37.485 0.070 1 524 86 64 ASN N N 117.775 0.043 1 525 86 64 ASN ND2 N 113.630 0.032 1 526 87 65 LEU H H 7.284 0.007 1 527 87 65 LEU HA H 4.721 0.026 1 528 87 65 LEU HB2 H 0.907 0.003 2 529 87 65 LEU HB3 H 1.102 0.006 2 530 87 65 LEU HD1 H 0.059 0.005 2 531 87 65 LEU HD2 H 0.828 0.004 2 532 87 65 LEU HG H 1.360 0.006 1 533 87 65 LEU C C 172.911 0.000 1 534 87 65 LEU CA C 53.442 0.008 1 535 87 65 LEU CB C 47.276 0.050 1 536 87 65 LEU CD1 C 24.271 0.058 2 537 87 65 LEU CD2 C 23.288 0.072 2 538 87 65 LEU CG C 25.369 0.049 1 539 87 65 LEU N N 116.196 0.040 1 540 88 66 LEU H H 9.552 0.003 1 541 88 66 LEU HA H 5.536 0.008 1 542 88 66 LEU HB2 H 1.012 0.007 2 543 88 66 LEU HB3 H 1.987 0.005 2 544 88 66 LEU HD1 H -0.006 0.017 2 545 88 66 LEU HD2 H 0.237 0.004 2 546 88 66 LEU HG H 1.164 0.016 1 547 88 66 LEU C C 175.494 0.000 1 548 88 66 LEU CA C 53.332 0.065 1 549 88 66 LEU CB C 42.181 0.068 1 550 88 66 LEU CD1 C 21.636 0.110 2 551 88 66 LEU CD2 C 26.248 0.084 2 552 88 66 LEU N N 124.177 0.045 1 553 89 67 ASP H H 8.882 0.007 1 554 89 67 ASP HA H 4.856 0.006 1 555 89 67 ASP HB2 H 2.684 0.009 2 556 89 67 ASP HB3 H 3.178 0.008 2 557 89 67 ASP C C 176.794 0.000 1 558 89 67 ASP CA C 51.870 0.016 1 559 89 67 ASP CB C 42.886 0.084 1 560 89 67 ASP N N 123.466 0.041 1 561 90 68 GLY H H 8.717 0.021 1 562 90 68 GLY HA2 H 3.664 0.009 2 563 90 68 GLY HA3 H 3.926 0.008 2 564 90 68 GLY C C 175.984 0.000 1 565 90 68 GLY CA C 48.025 0.058 1 566 90 68 GLY N N 103.880 0.015 1 567 91 69 LEU H H 8.147 0.006 1 568 91 69 LEU HA H 4.282 0.011 1 569 91 69 LEU HB2 H 1.823 0.007 2 570 91 69 LEU HB3 H 1.827 0.001 2 571 91 69 LEU HD1 H 0.821 0.000 1 572 91 69 LEU HD2 H 0.821 0.000 1 573 91 69 LEU HG H 1.678 0.007 1 574 91 69 LEU C C 176.002 0.000 1 575 91 69 LEU CA C 57.706 0.013 1 576 91 69 LEU CB C 41.355 0.031 1 577 91 69 LEU CD1 C 24.109 0.122 1 578 91 69 LEU CG C 27.500 0.094 1 579 91 69 LEU N N 124.044 0.040 1 580 92 70 GLU H H 8.787 0.007 1 581 92 70 GLU HA H 4.020 0.010 1 582 92 70 GLU HB2 H 2.363 0.007 1 583 92 70 GLU HG2 H 2.433 0.001 2 584 92 70 GLU HG3 H 2.910 0.007 2 585 92 70 GLU C C 180.928 0.000 1 586 92 70 GLU CA C 59.463 0.074 1 587 92 70 GLU CB C 30.130 0.103 1 588 92 70 GLU CG C 37.074 0.073 1 589 92 70 GLU N N 123.310 0.056 1 590 93 71 LEU H H 8.957 0.008 1 591 93 71 LEU HA H 3.935 0.010 1 592 93 71 LEU HB2 H 1.673 0.008 1 593 93 71 LEU HB3 H 1.673 0.008 1 594 93 71 LEU HD1 H 0.880 0.003 1 595 93 71 LEU HD2 H 0.880 0.003 1 596 93 71 LEU C C 180.392 0.000 1 597 93 71 LEU CD1 C 24.548 0.121 1 598 93 71 LEU CD2 C 24.548 0.121 1 599 93 71 LEU N N 118.938 0.026 1 600 94 72 SER HA H 4.082 0.003 1 601 94 72 SER HB2 H 4.063 0.000 1 602 94 72 SER C C 178.459 0.000 1 603 94 72 SER CB C 62.977 0.000 1 604 95 73 THR HA H 4.209 0.007 1 605 95 73 THR HB H 4.447 0.009 1 606 95 73 THR HG2 H 1.381 0.009 1 607 95 73 THR C C 176.275 0.000 1 608 95 73 THR CA C 64.635 0.000 1 609 95 73 THR CB C 69.048 0.061 1 610 95 73 THR CG2 C 22.246 0.066 1 611 96 74 ALA H H 7.945 0.005 1 612 96 74 ALA HA H 3.418 0.007 1 613 96 74 ALA HB H 1.163 0.004 1 614 96 74 ALA C C 175.411 0.000 1 615 96 74 ALA CA C 53.988 0.066 1 616 96 74 ALA CB C 18.613 0.031 1 617 96 74 ALA N N 125.033 0.048 1 618 97 75 ILE H H 8.055 0.014 1 619 97 75 ILE HA H 3.934 0.004 1 620 97 75 ILE HB H 1.927 0.004 1 621 97 75 ILE HD1 H 0.789 0.004 1 622 97 75 ILE HG12 H 1.319 0.003 2 623 97 75 ILE HG13 H 1.530 0.002 2 624 97 75 ILE HG2 H 0.842 0.006 1 625 97 75 ILE C C 177.767 0.000 1 626 97 75 ILE CA C 62.976 0.051 1 627 97 75 ILE CB C 38.101 0.018 1 628 97 75 ILE CD1 C 13.445 0.018 1 629 97 75 ILE CG1 C 28.199 0.031 1 630 97 75 ILE CG2 C 17.887 0.052 1 631 97 75 ILE N N 116.363 0.008 1 632 98 76 THR HA H 4.124 0.007 1 633 98 76 THR HB H 4.236 0.005 1 634 98 76 THR HG2 H 1.228 0.010 1 635 98 76 THR C C 177.056 0.000 1 636 98 76 THR CA C 64.215 0.039 1 637 98 76 THR CB C 69.369 0.017 1 638 98 76 THR CG2 C 21.872 0.036 1 639 99 77 HIS H H 7.974 0.005 1 640 99 77 HIS HA H 4.643 0.026 1 641 99 77 HIS HB2 H 3.265 0.015 2 642 99 77 HIS HB3 H 3.334 0.008 2 643 99 77 HIS C C 175.220 0.000 1 644 99 77 HIS CA C 56.486 0.000 1 645 99 77 HIS CB C 29.355 0.041 1 646 99 77 HIS N N 119.385 0.059 1 647 100 78 VAL H H 7.872 0.007 1 648 100 78 VAL HA H 3.823 0.004 1 649 100 78 VAL HB H 1.996 0.010 1 650 100 78 VAL HG1 H 0.777 0.011 2 651 100 78 VAL HG2 H 0.819 0.012 2 652 100 78 VAL C C 175.096 0.000 1 653 100 78 VAL CA C 63.710 0.067 1 654 100 78 VAL CB C 32.487 0.028 1 655 100 78 VAL CG1 C 21.085 0.043 1 656 100 78 VAL CG2 C 21.092 0.062 1 657 100 78 VAL N N 118.717 0.034 1 658 101 79 HIS H H 8.285 0.010 1 659 101 79 HIS HB2 H 3.126 0.011 2 660 101 79 HIS HB3 H 3.265 0.010 2 661 101 79 HIS N N 120.315 0.041 1 662 105 83 GLY CA C 45.398 0.000 1 663 106 84 SER H H 8.111 0.007 1 664 106 84 SER HA H 4.381 0.000 1 665 106 84 SER HB2 H 3.838 0.064 1 666 106 84 SER C C 175.517 0.000 1 667 106 84 SER CA C 58.378 0.003 1 668 106 84 SER CB C 63.987 0.048 1 669 106 84 SER N N 117.007 0.066 1 670 107 85 GLU H H 8.557 0.031 1 671 107 85 GLU HA H 4.264 0.021 1 672 107 85 GLU HB2 H 1.946 0.009 2 673 107 85 GLU HB3 H 2.061 0.009 2 674 107 85 GLU HG2 H 2.288 0.007 1 675 107 85 GLU C C 174.806 0.000 1 676 107 85 GLU CA C 56.952 0.066 1 677 107 85 GLU CB C 29.961 0.078 1 678 107 85 GLU CG C 36.009 0.086 1 679 107 85 GLU N N 122.512 0.021 1 680 108 86 GLN H H 8.226 0.006 1 681 108 86 GLN HA H 4.297 0.013 1 682 108 86 GLN HB2 H 1.936 0.013 2 683 108 86 GLN HB3 H 2.063 0.005 2 684 108 86 GLN HG2 H 2.319 0.011 1 685 108 86 GLN C C 176.375 0.000 1 686 108 86 GLN CA C 55.624 0.056 1 687 108 86 GLN CB C 29.562 0.087 1 688 108 86 GLN N N 119.991 0.018 1 689 109 87 ALA H H 8.164 0.008 1 690 109 87 ALA HA H 4.556 0.005 1 691 109 87 ALA HB H 1.343 0.006 1 692 109 87 ALA C C 175.219 0.000 1 693 109 87 ALA CA C 50.711 0.046 1 694 109 87 ALA CB C 18.202 0.055 1 695 109 87 ALA N N 126.395 0.033 1 696 110 88 PRO HA H 4.414 0.005 1 697 110 88 PRO HB2 H 1.874 0.009 2 698 110 88 PRO HB3 H 2.270 0.010 2 699 110 88 PRO HD2 H 3.609 0.014 2 700 110 88 PRO HD3 H 3.754 0.010 2 701 110 88 PRO HG2 H 1.999 0.002 1 702 110 88 PRO HG3 H 1.999 0.002 1 703 110 88 PRO CA C 62.948 0.022 1 704 110 88 PRO CB C 32.096 0.041 1 705 110 88 PRO CD C 50.496 0.070 1 706 110 88 PRO CG C 27.483 0.022 1 707 111 89 LEU H H 8.250 0.003 1 708 111 89 LEU HA H 4.299 0.016 1 709 111 89 LEU HB2 H 1.557 0.015 2 710 111 89 LEU HB3 H 1.611 0.009 2 711 111 89 LEU HD1 H 0.839 0.010 2 712 111 89 LEU HD2 H 0.867 0.021 2 713 111 89 LEU C C 176.655 0.000 1 714 111 89 LEU CA C 55.229 0.052 1 715 111 89 LEU CB C 42.366 0.065 1 716 111 89 LEU N N 122.034 0.031 1 717 112 90 MET H H 8.275 0.001 1 718 112 90 MET HA H 4.504 0.007 1 719 112 90 MET HB2 H 1.974 0.006 2 720 112 90 MET HB3 H 2.002 0.004 2 721 112 90 MET HE H 1.960 0.004 1 722 112 90 MET HG2 H 2.495 0.009 1 723 112 90 MET HG3 H 2.495 0.009 1 724 112 90 MET C C 177.258 0.000 1 725 112 90 MET CA C 55.276 0.060 1 726 112 90 MET CB C 34.113 0.030 1 727 112 90 MET CE C 17.098 0.059 1 728 112 90 MET CG C 32.007 0.021 1 729 112 90 MET N N 121.623 0.044 1 730 113 91 SER H H 8.566 0.024 1 731 113 91 SER HA H 4.483 0.009 1 732 113 91 SER HB2 H 4.202 0.012 1 733 113 91 SER C C 175.696 0.000 1 734 113 91 SER CA C 57.686 0.067 1 735 113 91 SER CB C 64.678 0.070 1 736 113 91 SER N N 118.605 0.051 1 737 114 92 GLU H H 8.849 0.007 1 738 114 92 GLU HA H 4.052 0.009 1 739 114 92 GLU HB2 H 2.054 0.008 1 740 114 92 GLU HG2 H 2.329 0.011 1 741 114 92 GLU C C 174.855 0.000 1 742 114 92 GLU CA C 59.322 0.039 1 743 114 92 GLU CB C 29.454 0.069 1 744 114 92 GLU CG C 36.228 0.117 1 745 114 92 GLU N N 122.573 0.035 1 746 115 93 ASP H H 8.278 0.015 1 747 115 93 ASP HA H 4.380 0.008 1 748 115 93 ASP HB2 H 2.557 0.011 2 749 115 93 ASP HB3 H 2.626 0.005 2 750 115 93 ASP C C 177.704 0.000 1 751 115 93 ASP CA C 56.539 0.056 1 752 115 93 ASP CB C 40.589 0.078 1 753 115 93 ASP N N 117.325 0.019 1 754 116 94 GLU H H 7.747 0.011 1 755 116 94 GLU HA H 4.088 0.005 1 756 116 94 GLU HB2 H 2.040 0.017 2 757 116 94 GLU HB3 H 2.138 0.002 2 758 116 94 GLU HG2 H 2.097 0.000 1 759 116 94 GLU HG3 H 2.321 0.007 1 760 116 94 GLU C C 177.916 0.000 1 761 116 94 GLU CA C 58.559 0.075 1 762 116 94 GLU CB C 29.929 0.049 1 763 116 94 GLU CG C 36.347 0.018 1 764 116 94 GLU N N 120.317 0.042 1 765 117 95 LEU H H 7.978 0.004 1 766 117 95 LEU HA H 4.082 0.007 1 767 117 95 LEU HB2 H 1.630 0.010 2 768 117 95 LEU HB3 H 1.742 0.009 2 769 117 95 LEU HD1 H 0.877 0.006 1 770 117 95 LEU HD2 H 0.877 0.005 1 771 117 95 LEU HG H 1.599 0.001 1 772 117 95 LEU C C 178.294 0.000 1 773 117 95 LEU CA C 57.831 0.026 1 774 117 95 LEU CB C 41.838 0.014 1 775 117 95 LEU CD1 C 24.910 0.039 1 776 117 95 LEU CD2 C 24.910 0.039 1 777 117 95 LEU CG C 26.999 0.000 1 778 117 95 LEU N N 121.092 0.017 1 779 118 96 ILE H H 8.008 0.011 1 780 118 96 ILE HA H 3.720 0.006 1 781 118 96 ILE HB H 1.879 0.005 1 782 118 96 ILE HD1 H 0.840 0.006 1 783 118 96 ILE HG12 H 1.218 0.009 2 784 118 96 ILE HG13 H 1.615 0.013 2 785 118 96 ILE HG2 H 0.889 0.004 1 786 118 96 ILE C C 178.383 0.000 1 787 118 96 ILE CA C 63.998 0.037 1 788 118 96 ILE CB C 37.762 0.098 1 789 118 96 ILE CD1 C 12.822 0.073 1 790 118 96 ILE CG1 C 29.011 0.085 1 791 118 96 ILE CG2 C 17.348 0.067 1 792 118 96 ILE N N 118.548 0.035 1 793 119 97 ASN H H 7.655 0.012 1 794 119 97 ASN HA H 4.521 0.008 1 795 119 97 ASN HB2 H 2.842 0.008 2 796 119 97 ASN HB3 H 2.864 0.016 2 797 119 97 ASN HD21 H 6.847 0.003 1 798 119 97 ASN HD22 H 7.613 0.008 1 799 119 97 ASN C C 177.466 0.000 1 800 119 97 ASN CA C 55.861 0.019 1 801 119 97 ASN CB C 38.533 0.137 1 802 119 97 ASN N N 118.098 0.035 1 803 119 97 ASN ND2 N 113.002 0.030 1 804 120 98 ILE H H 8.021 0.010 1 805 120 98 ILE HA H 3.868 0.003 1 806 120 98 ILE HB H 2.033 0.007 1 807 120 98 ILE HD1 H 0.799 0.003 1 808 120 98 ILE HG12 H 1.151 0.002 2 809 120 98 ILE HG13 H 1.705 0.002 2 810 120 98 ILE HG2 H 0.858 0.004 1 811 120 98 ILE C C 178.121 0.000 1 812 120 98 ILE CA C 64.246 0.054 1 813 120 98 ILE CB C 38.131 0.044 1 814 120 98 ILE CD1 C 12.902 0.000 1 815 120 98 ILE CG1 C 28.720 0.049 1 816 120 98 ILE CG2 C 17.437 0.019 1 817 120 98 ILE N N 121.458 0.009 1 818 121 99 ILE H H 8.281 0.004 1 819 121 99 ILE HA H 3.628 0.005 1 820 121 99 ILE HB H 1.977 0.007 1 821 121 99 ILE HD1 H 0.777 0.008 1 822 121 99 ILE HG12 H 1.223 0.007 2 823 121 99 ILE HG13 H 1.574 0.006 2 824 121 99 ILE HG2 H 0.914 0.005 1 825 121 99 ILE C C 178.500 0.000 1 826 121 99 ILE CA C 64.228 0.048 1 827 121 99 ILE CB C 37.456 0.036 1 828 121 99 ILE CD1 C 12.904 0.003 1 829 121 99 ILE CG1 C 28.679 0.021 1 830 121 99 ILE CG2 C 17.440 0.079 1 831 121 99 ILE N N 121.642 0.011 1 832 122 100 ASP H H 8.448 0.015 1 833 122 100 ASP HA H 4.383 0.012 1 834 122 100 ASP HB2 H 2.615 0.006 2 835 122 100 ASP HB3 H 2.782 0.007 2 836 122 100 ASP C C 177.060 0.000 1 837 122 100 ASP CA C 57.061 0.150 1 838 122 100 ASP N N 119.766 0.037 1 839 123 101 GLY H H 7.842 0.004 1 840 123 101 GLY HA2 H 3.771 0.006 2 841 123 101 GLY HA3 H 3.882 0.028 2 842 123 101 GLY C C 178.910 0.000 1 843 123 101 GLY CA C 47.066 0.044 1 844 123 101 GLY N N 107.143 0.018 1 845 124 102 VAL H H 7.929 0.007 1 846 124 102 VAL HA H 3.870 0.008 1 847 124 102 VAL HB H 2.208 0.008 1 848 124 102 VAL HG1 H 0.984 0.029 2 849 124 102 VAL HG2 H 1.046 0.012 2 850 124 102 VAL C C 175.144 0.000 1 851 124 102 VAL CB C 31.581 0.134 1 852 124 102 VAL CG1 C 21.554 0.054 2 853 124 102 VAL CG2 C 22.431 0.101 2 854 124 102 VAL N N 123.215 0.045 1 855 125 103 LEU H H 8.251 0.007 1 856 125 103 LEU HA H 3.960 0.013 1 857 125 103 LEU HB2 H 1.613 0.008 2 858 125 103 LEU HB3 H 1.792 0.007 2 859 125 103 LEU HD1 H 0.688 0.004 1 860 125 103 LEU HD2 H 0.688 0.004 1 861 125 103 LEU HG H 0.826 0.003 1 862 125 103 LEU C C 178.183 0.000 1 863 125 103 LEU CA C 57.843 0.014 1 864 125 103 LEU CB C 41.048 0.070 1 865 125 103 LEU CD1 C 22.766 0.030 1 866 125 103 LEU CD2 C 22.766 0.030 1 867 125 103 LEU CG C 25.285 0.037 1 868 125 103 LEU N N 119.953 0.010 1 869 126 104 ARG H H 7.974 0.011 1 870 126 104 ARG HA H 4.038 0.007 1 871 126 104 ARG HB2 H 1.890 0.006 2 872 126 104 ARG HB3 H 1.891 0.006 2 873 126 104 ARG HD2 H 3.204 0.006 2 874 126 104 ARG HD3 H 3.206 0.003 2 875 126 104 ARG HG2 H 1.553 0.013 2 876 126 104 ARG HG3 H 1.736 0.019 2 877 126 104 ARG C C 178.909 0.000 1 878 126 104 ARG CA C 58.961 0.080 1 879 126 104 ARG CB C 30.442 0.091 1 880 126 104 ARG CD C 43.429 0.047 1 881 126 104 ARG CG C 27.244 0.085 1 882 126 104 ARG N N 118.342 0.042 1 883 127 105 ASP H H 8.054 0.020 1 884 127 105 ASP HA H 4.537 0.009 1 885 127 105 ASP HB2 H 2.617 0.007 2 886 127 105 ASP HB3 H 2.617 0.007 2 887 127 105 ASP C C 178.464 0.000 1 888 127 105 ASP CA C 56.272 0.109 1 889 127 105 ASP CB C 41.184 0.059 1 890 127 105 ASP N N 116.712 0.030 1 891 128 106 ASP H H 8.445 0.012 1 892 128 106 ASP HA H 4.802 0.035 1 893 128 106 ASP HB2 H 2.814 0.009 1 894 128 106 ASP HB3 H 2.813 0.008 1 895 128 106 ASP C C 177.665 0.000 1 896 128 106 ASP CA C 54.461 0.083 1 897 128 106 ASP CB C 40.615 0.040 1 898 128 106 ASP N N 115.741 0.043 1 899 129 107 ASP H H 7.691 0.010 1 900 129 107 ASP HA H 4.720 0.014 1 901 129 107 ASP HB2 H 2.389 0.008 2 902 129 107 ASP HB3 H 3.270 0.013 2 903 129 107 ASP C C 176.284 0.000 1 904 129 107 ASP CA C 53.082 0.014 1 905 129 107 ASP CB C 39.248 0.084 1 906 129 107 ASP N N 119.676 0.041 1 907 130 108 LYS H H 7.822 0.011 1 908 130 108 LYS HA H 4.115 0.007 1 909 130 108 LYS HB2 H 1.940 0.007 2 910 130 108 LYS HB3 H 1.941 0.007 2 911 130 108 LYS HD2 H 1.655 0.011 1 912 130 108 LYS HE2 H 3.048 0.019 1 913 130 108 LYS HG2 H 1.528 0.009 2 914 130 108 LYS HG3 H 1.604 0.019 2 915 130 108 LYS C C 177.209 0.000 1 916 130 108 LYS CA C 57.380 0.093 1 917 130 108 LYS CB C 32.370 0.088 1 918 130 108 LYS CD C 29.136 0.058 1 919 130 108 LYS CE C 42.287 0.096 1 920 130 108 LYS CG C 24.497 0.121 1 921 130 108 LYS N N 125.548 0.047 1 922 131 109 ASN H H 7.999 0.008 1 923 131 109 ASN HA H 4.823 0.035 1 924 131 109 ASN HB2 H 2.788 0.011 2 925 131 109 ASN HB3 H 3.277 0.013 2 926 131 109 ASN HD21 H 6.617 0.004 1 927 131 109 ASN HD22 H 7.883 0.003 1 928 131 109 ASN C C 177.384 0.000 1 929 131 109 ASN CA C 51.599 0.055 1 930 131 109 ASN CB C 36.980 0.032 1 931 131 109 ASN N N 113.557 0.034 1 932 131 109 ASN ND2 N 113.021 0.047 1 933 132 110 ASN H H 7.694 0.000 1 934 132 110 ASN HA H 4.374 0.006 1 935 132 110 ASN HB2 H 2.631 0.010 2 936 132 110 ASN HB3 H 3.041 0.008 2 937 132 110 ASN HD21 H 6.684 0.003 1 938 132 110 ASN HD22 H 7.484 0.002 1 939 132 110 ASN C C 174.780 0.000 1 940 132 110 ASN CA C 54.974 0.051 1 941 132 110 ASN CB C 37.786 0.042 1 942 132 110 ASN N N 115.749 0.000 1 943 132 110 ASN ND2 N 112.159 0.042 1 944 133 111 ASP H H 8.433 0.009 1 945 133 111 ASP HA H 4.697 0.012 1 946 133 111 ASP HB2 H 2.517 0.008 2 947 133 111 ASP HB3 H 3.182 0.008 2 948 133 111 ASP C C 174.354 0.000 1 949 133 111 ASP CA C 53.198 0.029 1 950 133 111 ASP CB C 40.964 0.002 1 951 133 111 ASP N N 117.106 0.028 1 952 134 112 GLY H H 10.205 0.004 1 953 134 112 GLY HA2 H 3.321 0.011 2 954 134 112 GLY HA3 H 3.904 0.009 2 955 134 112 GLY C C 177.324 0.000 1 956 134 112 GLY CA C 45.290 0.034 1 957 134 112 GLY N N 112.523 0.029 1 958 135 113 TYR H H 8.071 0.009 1 959 135 113 TYR HA H 5.043 0.009 1 960 135 113 TYR HB2 H 2.667 0.001 2 961 135 113 TYR HB3 H 2.676 0.014 2 962 135 113 TYR HD1 H 6.696 0.014 3 963 135 113 TYR HD2 H 6.696 0.014 3 964 135 113 TYR HE1 H 6.814 0.011 3 965 135 113 TYR HE2 H 6.814 0.011 3 966 135 113 TYR C C 172.219 0.000 1 967 135 113 TYR CA C 55.478 0.068 1 968 135 113 TYR CB C 44.050 0.083 1 969 135 113 TYR CD1 C 134.242 0.054 3 970 135 113 TYR CD2 C 134.242 0.054 3 971 135 113 TYR CE1 C 117.725 0.054 3 972 135 113 TYR CE2 C 117.725 0.054 3 973 135 113 TYR N N 116.095 0.062 1 974 136 114 ILE H H 9.409 0.021 1 975 136 114 ILE HA H 5.384 0.010 1 976 136 114 ILE HB H 2.242 0.012 1 977 136 114 ILE HD1 H 0.715 0.017 1 978 136 114 ILE HG12 H 1.346 0.004 2 979 136 114 ILE HG13 H 1.498 0.007 2 980 136 114 ILE HG2 H 1.222 0.005 1 981 136 114 ILE C C 175.583 0.000 1 982 136 114 ILE CA C 57.209 0.063 1 983 136 114 ILE CB C 37.518 0.083 1 984 136 114 ILE CD1 C 10.273 0.051 1 985 136 114 ILE CG1 C 27.108 0.060 1 986 136 114 ILE CG2 C 17.646 0.020 1 987 136 114 ILE N N 125.211 0.054 1 988 137 115 ASP H H 9.072 0.020 1 989 137 115 ASP HA H 5.150 0.010 1 990 137 115 ASP HB2 H 2.683 0.008 2 991 137 115 ASP HB3 H 3.318 0.007 2 992 137 115 ASP C C 176.028 0.000 1 993 137 115 ASP CA C 52.190 0.098 1 994 137 115 ASP CB C 41.664 0.076 1 995 137 115 ASP N N 128.765 0.020 1 996 138 116 TYR H H 8.775 0.020 1 997 138 116 TYR HA H 3.295 0.003 1 998 138 116 TYR HB2 H 1.975 0.001 2 999 138 116 TYR HB3 H 2.381 0.001 2 1000 138 116 TYR HD1 H 6.528 0.010 3 1001 138 116 TYR HD2 H 6.528 0.010 3 1002 138 116 TYR HE1 H 6.632 0.007 3 1003 138 116 TYR HE2 H 6.632 0.007 3 1004 138 116 TYR C C 175.639 0.000 1 1005 138 116 TYR CA C 62.402 0.045 1 1006 138 116 TYR CB C 37.551 0.018 1 1007 138 116 TYR CD1 C 132.856 0.048 3 1008 138 116 TYR CD2 C 132.856 0.048 3 1009 138 116 TYR CE1 C 118.049 0.061 3 1010 138 116 TYR CE2 C 118.049 0.061 3 1011 138 116 TYR N N 119.028 0.052 1 1012 139 117 ALA H H 7.837 0.014 1 1013 139 117 ALA HA H 3.790 0.006 1 1014 139 117 ALA HB H 1.400 0.019 1 1015 139 117 ALA CA C 55.059 0.053 1 1016 139 117 ALA CB C 17.799 0.067 1 1017 139 117 ALA N N 121.191 0.036 1 1018 140 118 GLU H H 8.646 0.020 1 1019 140 118 GLU HA H 4.024 0.013 1 1020 140 118 GLU HB2 H 2.171 0.011 2 1021 140 118 GLU HB3 H 2.325 0.007 2 1022 140 118 GLU C C 167.823 0.000 1 1023 140 118 GLU CA C 58.302 0.057 1 1024 140 118 GLU CB C 30.223 0.131 1 1025 140 118 GLU N N 119.453 0.038 1 1026 141 119 PHE H H 8.953 0.010 1 1027 141 119 PHE HA H 4.030 0.006 1 1028 141 119 PHE HB2 H 3.165 0.009 2 1029 141 119 PHE HB3 H 3.267 0.009 2 1030 141 119 PHE HD1 H 7.093 0.007 3 1031 141 119 PHE HD2 H 7.093 0.007 3 1032 141 119 PHE HE1 H 7.339 0.000 3 1033 141 119 PHE HE2 H 7.339 0.000 3 1034 141 119 PHE C C 179.404 0.000 1 1035 141 119 PHE CA C 60.545 0.036 1 1036 141 119 PHE CB C 40.075 0.056 1 1037 141 119 PHE CD1 C 131.877 0.096 3 1038 141 119 PHE CD2 C 131.877 0.096 3 1039 141 119 PHE CE1 C 131.337 0.000 3 1040 141 119 PHE CE2 C 131.337 0.000 3 1041 141 119 PHE N N 122.632 0.049 1 1042 142 120 ALA HA H 3.615 0.008 1 1043 142 120 ALA HB H 1.083 0.005 1 1044 142 120 ALA C C 177.423 0.000 1 1045 142 120 ALA CA C 54.710 0.050 1 1046 142 120 ALA CB C 17.748 0.174 1 1047 143 121 LYS H H 7.513 0.011 1 1048 143 121 LYS HA H 3.999 0.002 1 1049 143 121 LYS HB2 H 1.866 0.009 1 1050 143 121 LYS HD2 H 1.661 0.003 1 1051 143 121 LYS HD3 H 1.661 0.003 1 1052 143 121 LYS HE3 H 2.966 0.005 1 1053 143 121 LYS HG2 H 1.453 0.007 1 1054 143 121 LYS HG3 H 1.453 0.007 1 1055 143 121 LYS C C 180.093 0.000 1 1056 143 121 LYS N N 116.791 0.019 1 1057 144 122 SER H H 7.739 0.019 1 1058 144 122 SER HA H 4.276 0.006 1 1059 144 122 SER HB2 H 3.775 0.008 2 1060 144 122 SER HB3 H 3.817 0.033 2 1061 144 122 SER C C 178.277 0.000 1 1062 144 122 SER CA C 60.292 0.026 1 1063 144 122 SER CB C 63.710 0.094 1 1064 144 122 SER N N 115.318 0.048 1 1065 145 123 LEU H H 7.195 0.008 1 1066 145 123 LEU HA H 4.228 0.005 1 1067 145 123 LEU HB2 H 1.436 0.008 2 1068 145 123 LEU HB3 H 1.478 0.007 2 1069 145 123 LEU HD1 H 0.500 0.006 2 1070 145 123 LEU HD2 H 0.547 0.010 2 1071 145 123 LEU HG H 1.314 0.029 1 1072 145 123 LEU C C 174.580 0.000 1 1073 145 123 LEU CA C 54.827 0.065 1 1074 145 123 LEU CB C 42.130 0.088 1 1075 145 123 LEU CD1 C 25.472 0.055 2 1076 145 123 LEU CD2 C 22.738 0.086 2 1077 145 123 LEU CG C 26.094 0.079 1 1078 145 123 LEU N N 121.704 0.021 1 1079 146 124 GLN H H 7.343 0.006 1 1080 146 124 GLN HA H 4.026 0.005 1 1081 146 124 GLN HB2 H 1.940 0.010 2 1082 146 124 GLN HB3 H 2.082 0.007 2 1083 146 124 GLN HE21 H 6.729 0.003 1 1084 146 124 GLN HE22 H 7.383 0.001 1 1085 146 124 GLN HG2 H 2.328 0.010 1 1086 146 124 GLN C C 176.433 0.000 1 1087 146 124 GLN CA C 57.624 0.076 1 1088 146 124 GLN CB C 30.038 0.055 1 1089 146 124 GLN CG C 29.493 0.089 1 1090 146 124 GLN N N 124.395 0.015 1 1091 146 124 GLN NE2 N 111.884 0.022 1 stop_ save_ save_MCFD2_D2O_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details 'Errors for each shift (from CCPN analysis) are given in the deposited file.' loop_ _Software_label $NMRPipe $CcpNMR_Analysis stop_ loop_ _Experiment_label '3D 13C-edited NOESY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_condition_D2O_samples _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Chain A' _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 29 7 PRO HD2 H 3.502 0.003 2 2 29 7 PRO HD3 H 3.592 0.001 2 3 29 7 PRO CD C 50.106 0.017 1 4 30 8 ALA HA H 4.242 0.000 1 5 30 8 ALA HB H 1.367 0.002 1 6 30 8 ALA CB C 19.238 0.069 1 7 31 9 ALA HA H 4.287 0.001 1 8 31 9 ALA HB H 1.359 0.009 1 9 31 9 ALA CA C 52.458 0.000 1 10 31 9 ALA CB C 19.169 0.006 1 11 33 11 PHE HA H 4.675 0.004 1 12 33 11 PHE HB2 H 3.052 0.000 2 13 33 11 PHE HB3 H 3.169 0.000 2 14 33 11 PHE CA C 57.575 0.019 1 15 35 13 GLN HA H 4.617 0.001 1 16 35 13 GLN HB2 H 1.947 0.000 2 17 35 13 GLN HB3 H 2.107 0.000 2 18 35 13 GLN HG2 H 2.385 0.000 1 19 35 13 GLN CA C 53.685 0.021 1 20 36 14 PRO HA H 4.413 0.004 1 21 36 14 PRO HB2 H 1.963 0.007 2 22 36 14 PRO HB3 H 2.311 0.004 2 23 36 14 PRO HD2 H 3.704 0.002 2 24 36 14 PRO HD3 H 3.817 0.002 2 25 36 14 PRO HG2 H 2.081 0.001 1 26 36 14 PRO CA C 63.194 0.000 1 27 36 14 PRO CB C 32.110 0.055 1 28 36 14 PRO CD C 50.642 0.036 1 29 36 14 PRO CG C 27.566 0.084 1 30 45 23 THR HA H 4.320 0.004 1 31 45 23 THR HB H 4.187 0.004 1 32 45 23 THR HG2 H 1.136 0.005 1 33 45 23 THR CA C 61.940 0.001 1 34 45 23 THR CB C 69.768 0.004 1 35 45 23 THR CG2 C 21.597 0.013 1 36 52 30 ILE HA H 4.063 0.003 1 37 52 30 ILE HB H 1.828 0.002 1 38 52 30 ILE HD1 H 0.824 0.004 1 39 52 30 ILE HG12 H 1.114 0.021 2 40 52 30 ILE HG13 H 1.406 0.020 2 41 52 30 ILE HG2 H 0.851 0.001 1 42 52 30 ILE CA C 61.453 0.095 1 43 52 30 ILE CB C 38.264 0.047 1 44 52 30 ILE CD1 C 13.035 0.051 1 45 52 30 ILE CG1 C 27.388 0.055 1 46 52 30 ILE CG2 C 17.455 0.072 1 47 59 37 VAL HA H 4.091 0.001 1 48 59 37 VAL HB H 2.063 0.001 1 49 59 37 VAL HG1 H 0.906 0.007 2 50 59 37 VAL HG2 H 0.910 0.009 2 51 59 37 VAL CA C 62.443 0.012 1 52 59 37 VAL CB C 32.645 0.063 1 53 59 37 VAL CG1 C 21.193 0.000 2 54 59 37 VAL CG2 C 20.814 0.022 2 55 60 38 ILE HA H 4.154 0.003 1 56 60 38 ILE HB H 1.850 0.001 1 57 60 38 ILE HD1 H 0.836 0.006 1 58 60 38 ILE HG12 H 1.164 0.015 2 59 60 38 ILE HG13 H 1.453 0.014 2 60 60 38 ILE HG2 H 0.874 0.005 1 61 60 38 ILE CA C 60.951 0.037 1 62 60 38 ILE CB C 38.654 0.045 1 63 60 38 ILE CD1 C 12.950 0.040 1 64 60 38 ILE CG1 C 27.342 0.059 1 65 60 38 ILE CG2 C 17.514 0.040 1 66 61 39 ASN HA H 4.719 0.003 1 67 61 39 ASN HB2 H 2.680 0.002 2 68 61 39 ASN HB3 H 2.774 0.002 2 69 61 39 ASN CA C 52.962 0.086 1 70 61 39 ASN CB C 38.815 0.019 1 71 62 40 LYS HA H 4.574 0.004 1 72 62 40 LYS HB2 H 1.656 0.005 2 73 62 40 LYS HB3 H 1.759 0.007 2 74 62 40 LYS HD2 H 1.644 0.001 1 75 62 40 LYS HD3 H 1.644 0.001 1 76 62 40 LYS HE2 H 2.935 0.003 1 77 62 40 LYS HE3 H 2.935 0.003 1 78 62 40 LYS HG2 H 1.399 0.003 1 79 62 40 LYS HG3 H 1.399 0.003 1 80 62 40 LYS CA C 54.279 0.026 1 81 62 40 LYS CB C 32.921 0.027 1 82 62 40 LYS CD C 29.346 0.024 1 83 62 40 LYS CE C 41.826 0.019 1 84 62 40 LYS CG C 24.385 0.046 1 85 63 41 PRO HA H 4.382 0.004 1 86 63 41 PRO HB2 H 1.846 0.003 2 87 63 41 PRO HB3 H 2.323 0.004 2 88 63 41 PRO HD2 H 3.583 0.003 2 89 63 41 PRO HD3 H 3.788 0.004 2 90 63 41 PRO HG2 H 1.986 0.005 1 91 63 41 PRO HG3 H 1.986 0.005 1 92 63 41 PRO CA C 63.098 0.029 1 93 63 41 PRO CB C 32.052 0.030 1 94 63 41 PRO CD C 50.626 0.024 1 95 63 41 PRO CG C 27.362 0.050 1 96 64 42 GLU HA H 4.096 0.002 1 97 65 43 ALA HA H 4.240 0.001 1 98 65 43 ALA HB H 1.417 0.007 1 99 65 43 ALA CA C 53.144 0.028 1 100 65 43 ALA CB C 19.184 0.048 1 101 66 44 GLU HA H 4.341 0.004 1 102 66 44 GLU HB2 H 1.827 0.001 2 103 66 44 GLU HB3 H 2.193 0.008 2 104 66 44 GLU HG2 H 2.222 0.001 1 105 66 44 GLU CA C 55.685 0.021 1 106 66 44 GLU CB C 30.578 0.072 1 107 66 44 GLU CG C 36.281 0.002 1 108 67 45 MET HA H 4.430 0.004 1 109 67 45 MET HB3 H 1.975 0.007 1 110 67 45 MET HE H 1.642 0.005 1 111 67 45 MET HG2 H 2.339 0.003 2 112 67 45 MET HG3 H 2.560 0.004 2 113 67 45 MET CA C 56.060 0.110 1 114 67 45 MET CB C 34.029 0.054 1 115 67 45 MET CE C 17.408 0.019 1 116 67 45 MET CG C 33.492 0.140 1 117 68 46 SER HA H 4.759 0.003 1 118 68 46 SER HB2 H 4.013 0.003 2 119 68 46 SER HB3 H 4.371 0.005 2 120 68 46 SER CA C 56.632 0.023 1 121 68 46 SER CB C 62.721 0.072 1 122 69 47 PRO HA H 4.289 0.006 1 123 69 47 PRO HB2 H 1.934 0.004 2 124 69 47 PRO HB3 H 2.438 0.002 2 125 69 47 PRO HD2 H 3.888 0.006 2 126 69 47 PRO HD3 H 3.969 0.005 2 127 69 47 PRO HG2 H 2.076 0.004 2 128 69 47 PRO HG3 H 2.219 0.003 2 129 69 47 PRO CA C 66.190 0.053 1 130 69 47 PRO CB C 31.800 0.035 1 131 69 47 PRO CD C 50.091 0.061 1 132 69 47 PRO CG C 28.126 0.024 1 133 70 48 GLN HA H 4.117 0.002 1 134 70 48 GLN HB2 H 2.066 0.011 2 135 70 48 GLN HB3 H 2.088 0.000 2 136 70 48 GLN HG2 H 2.455 0.011 2 137 70 48 GLN HG3 H 2.520 0.002 2 138 70 48 GLN CA C 59.339 0.036 1 139 70 48 GLN CB C 28.140 0.000 1 140 70 48 GLN CG C 34.470 0.025 1 141 71 49 GLU HA H 3.973 0.003 1 142 71 49 GLU HB2 H 1.983 0.004 2 143 71 49 GLU HB3 H 2.301 0.004 2 144 71 49 GLU HG2 H 2.292 0.005 2 145 71 49 GLU HG3 H 2.357 0.002 2 146 71 49 GLU CA C 58.870 0.008 1 147 71 49 GLU CB C 29.913 0.021 1 148 71 49 GLU CG C 37.166 0.047 1 149 72 50 LEU HA H 4.090 0.002 1 150 72 50 LEU HB2 H 1.573 0.004 2 151 72 50 LEU HB3 H 1.633 0.002 2 152 72 50 LEU HD1 H 0.830 0.004 2 153 72 50 LEU HD2 H 0.917 0.004 2 154 72 50 LEU HG H 1.371 0.008 1 155 72 50 LEU CA C 57.524 0.026 1 156 72 50 LEU CB C 41.663 0.000 1 157 72 50 LEU CD1 C 24.592 0.038 2 158 72 50 LEU CD2 C 24.882 0.049 2 159 72 50 LEU CG C 26.800 0.017 1 160 73 51 GLN HA H 4.174 0.005 1 161 73 51 GLN HB2 H 2.287 0.006 2 162 73 51 GLN HB3 H 2.469 0.002 2 163 73 51 GLN HG2 H 2.468 0.002 2 164 73 51 GLN HG3 H 2.685 0.001 2 165 73 51 GLN CA C 59.855 0.019 1 166 73 51 GLN CB C 28.771 0.035 1 167 73 51 GLN CG C 34.727 0.033 1 168 74 52 LEU HA H 4.220 0.004 1 169 74 52 LEU HB2 H 1.512 0.005 2 170 74 52 LEU HB3 H 1.822 0.004 2 171 74 52 LEU HD1 H 0.435 0.003 2 172 74 52 LEU HD2 H 0.679 0.004 2 173 74 52 LEU HG H 1.522 0.004 1 174 74 52 LEU CA C 57.910 0.047 1 175 74 52 LEU CB C 41.349 0.007 1 176 74 52 LEU CD1 C 22.947 0.044 2 177 74 52 LEU CD2 C 25.065 0.037 2 178 74 52 LEU CG C 26.798 0.014 1 179 75 53 HIS HA H 4.344 0.003 1 180 75 53 HIS HB2 H 3.041 0.003 2 181 75 53 HIS HB3 H 3.389 0.004 2 182 75 53 HIS HD2 H 6.569 0.004 1 183 75 53 HIS CA C 59.852 0.030 1 184 75 53 HIS CB C 31.008 0.045 1 185 75 53 HIS CD2 C 118.305 0.102 1 186 76 54 TYR HA H 4.409 0.005 1 187 76 54 TYR HB2 H 3.242 0.005 2 188 76 54 TYR HB3 H 3.484 0.012 2 189 76 54 TYR HD1 H 7.205 0.002 3 190 76 54 TYR HD2 H 7.205 0.002 3 191 76 54 TYR HE1 H 6.981 0.005 3 192 76 54 TYR HE2 H 6.981 0.005 3 193 76 54 TYR CA C 59.187 0.036 1 194 76 54 TYR CB C 37.822 0.130 1 195 76 54 TYR CD1 C 131.923 0.046 3 196 76 54 TYR CD2 C 131.923 0.046 3 197 76 54 TYR CE1 C 118.124 0.106 3 198 76 54 TYR CE2 C 118.124 0.106 3 199 77 55 PHE HA H 3.465 0.004 1 200 77 55 PHE HB2 H 3.078 0.008 2 201 77 55 PHE HB3 H 3.447 0.006 2 202 77 55 PHE HD1 H 6.604 0.014 3 203 77 55 PHE HD2 H 6.604 0.014 3 204 77 55 PHE HE1 H 7.143 0.004 3 205 77 55 PHE HE2 H 7.143 0.004 3 206 77 55 PHE CA C 62.029 0.055 1 207 77 55 PHE CB C 39.871 0.015 1 208 77 55 PHE CD1 C 132.656 0.075 3 209 77 55 PHE CD2 C 132.656 0.075 3 210 77 55 PHE CE1 C 131.914 0.000 3 211 77 55 PHE CE2 C 131.914 0.000 3 212 78 56 LYS HA H 3.830 0.004 1 213 78 56 LYS HB2 H 1.821 0.003 2 214 78 56 LYS HB3 H 1.918 0.002 2 215 78 56 LYS HD2 H 1.749 0.002 1 216 78 56 LYS HD3 H 1.745 0.009 1 217 78 56 LYS HE2 H 2.945 0.003 2 218 78 56 LYS HE3 H 2.995 0.005 2 219 78 56 LYS HG2 H 1.635 0.001 2 220 78 56 LYS HG3 H 1.730 0.004 2 221 78 56 LYS CA C 58.604 0.038 1 222 78 56 LYS CB C 31.557 0.000 1 223 78 56 LYS CD C 28.199 0.000 1 224 78 56 LYS CE C 41.791 0.023 1 225 78 56 LYS CG C 25.420 0.088 1 226 79 57 MET HA H 3.778 0.002 1 227 79 57 MET HB2 H 1.458 0.002 2 228 79 57 MET HB3 H 1.820 0.001 2 229 79 57 MET HE H 1.714 0.003 1 230 79 57 MET HG2 H 1.668 0.003 2 231 79 57 MET HG3 H 1.818 0.002 2 232 79 57 MET CA C 57.821 0.009 1 233 79 57 MET CB C 32.762 0.023 1 234 79 57 MET CE C 16.415 0.039 1 235 79 57 MET CG C 31.001 0.047 1 236 80 58 HIS HA H 4.107 0.002 1 237 80 58 HIS HB2 H 2.193 0.002 2 238 80 58 HIS HB3 H 3.274 0.004 2 239 80 58 HIS CA C 57.333 0.025 1 240 80 58 HIS CB C 29.385 0.038 1 241 81 59 ASP HA H 4.494 0.002 1 242 81 59 ASP HB2 H 1.778 0.001 2 243 81 59 ASP HB3 H 2.570 0.004 2 244 81 59 ASP CA C 51.373 0.020 1 245 81 59 ASP CB C 38.542 0.018 1 246 82 60 TYR HA H 4.270 0.002 1 247 82 60 TYR HB2 H 2.998 0.002 2 248 82 60 TYR HB3 H 3.232 0.001 2 249 82 60 TYR HD1 H 7.176 0.008 3 250 82 60 TYR HD2 H 7.176 0.008 3 251 82 60 TYR HE1 H 6.903 0.002 3 252 82 60 TYR HE2 H 6.903 0.002 3 253 82 60 TYR CA C 59.854 0.024 1 254 82 60 TYR CB C 38.082 0.046 1 255 82 60 TYR CD1 C 132.869 0.042 3 256 82 60 TYR CD2 C 132.869 0.042 3 257 82 60 TYR CE1 C 118.989 0.022 3 258 82 60 TYR CE2 C 118.989 0.022 3 259 83 61 ASP HA H 4.607 0.001 1 260 83 61 ASP HB2 H 2.687 0.001 2 261 83 61 ASP HB3 H 3.065 0.001 2 262 83 61 ASP CA C 52.543 0.005 1 263 83 61 ASP CB C 39.518 0.047 1 264 84 62 GLY HA2 H 3.839 0.003 1 265 84 62 GLY HA3 H 3.839 0.003 1 266 84 62 GLY CA C 47.445 0.014 1 267 85 63 ASN HA H 4.670 0.003 1 268 85 63 ASN HB2 H 2.580 0.003 2 269 85 63 ASN HB3 H 3.199 0.003 2 270 85 63 ASN CA C 51.840 0.013 1 271 85 63 ASN CB C 37.231 0.025 1 272 86 64 ASN HA H 4.192 0.001 1 273 86 64 ASN HB2 H 2.987 0.003 2 274 86 64 ASN HB3 H 3.051 0.008 2 275 86 64 ASN CA C 54.611 0.000 1 276 86 64 ASN CB C 37.448 0.071 1 277 87 65 LEU HA H 4.700 0.004 1 278 87 65 LEU HB2 H 0.938 0.007 2 279 87 65 LEU HB3 H 1.133 0.004 2 280 87 65 LEU HD1 H 0.084 0.003 2 281 87 65 LEU HD2 H 0.864 0.002 2 282 87 65 LEU HG H 1.390 0.002 1 283 87 65 LEU CA C 53.495 0.067 1 284 87 65 LEU CB C 47.404 0.040 1 285 87 65 LEU CD1 C 24.217 0.068 2 286 87 65 LEU CD2 C 23.234 0.043 2 287 87 65 LEU CG C 25.399 0.000 1 288 88 66 LEU HA H 5.596 0.002 1 289 88 66 LEU HB2 H 1.027 0.005 2 290 88 66 LEU HB3 H 2.016 0.002 2 291 88 66 LEU HD1 H 0.007 0.003 2 292 88 66 LEU HD2 H 0.210 0.002 2 293 88 66 LEU HG H 1.180 0.003 1 294 88 66 LEU CA C 53.196 0.027 1 295 88 66 LEU CB C 42.229 0.036 1 296 88 66 LEU CD1 C 21.223 0.030 2 297 88 66 LEU CD2 C 26.695 0.034 2 298 88 66 LEU CG C 25.976 0.033 1 299 89 67 ASP HA H 4.820 0.004 1 300 89 67 ASP HB2 H 2.724 0.002 2 301 89 67 ASP HB3 H 3.159 0.007 2 302 89 67 ASP CA C 52.142 0.038 1 303 89 67 ASP CB C 42.474 0.021 1 304 90 68 GLY HA2 H 3.714 0.005 2 305 90 68 GLY HA3 H 3.958 0.013 2 306 90 68 GLY CA C 48.028 0.038 1 307 91 69 LEU HA H 4.362 0.003 1 308 91 69 LEU HB2 H 1.862 0.003 1 309 91 69 LEU HB3 H 1.862 0.003 1 310 91 69 LEU HD1 H 0.971 0.004 2 311 91 69 LEU HD2 H 0.983 0.009 2 312 91 69 LEU HG H 1.724 0.002 1 313 91 69 LEU CA C 57.528 0.036 1 314 91 69 LEU CB C 41.605 0.013 1 315 91 69 LEU CD1 C 23.951 0.049 2 316 91 69 LEU CD2 C 24.324 0.008 2 317 91 69 LEU CG C 27.427 0.048 1 318 92 70 GLU HA H 4.030 0.005 1 319 92 70 GLU HB2 H 2.233 0.006 2 320 92 70 GLU HB3 H 2.382 0.005 2 321 92 70 GLU HG2 H 2.509 0.003 2 322 92 70 GLU HG3 H 2.920 0.004 2 323 92 70 GLU CA C 59.265 0.143 1 324 92 70 GLU CB C 30.784 0.043 1 325 92 70 GLU CG C 36.751 0.035 1 326 93 71 LEU HA H 3.972 0.003 1 327 93 71 LEU HB2 H 1.568 0.002 2 328 93 71 LEU HB3 H 1.820 0.005 2 329 93 71 LEU HD1 H 0.963 0.005 1 330 93 71 LEU HD2 H 0.971 0.003 1 331 93 71 LEU HG H 1.692 0.003 1 332 93 71 LEU CA C 57.167 0.280 1 333 93 71 LEU CB C 42.328 0.002 1 334 93 71 LEU CD1 C 25.426 0.047 1 335 93 71 LEU CG C 27.209 0.000 1 336 94 72 SER HA H 4.058 0.000 1 337 94 72 SER HB2 H 4.055 0.005 1 338 94 72 SER HB3 H 4.055 0.005 1 339 95 73 THR HA H 4.017 0.004 1 340 95 73 THR HB H 4.425 0.005 1 341 95 73 THR HG2 H 1.483 0.003 1 342 95 73 THR CA C 66.046 0.015 1 343 95 73 THR CB C 68.371 0.059 1 344 95 73 THR CG2 C 22.525 0.037 1 345 96 74 ALA HA H 2.772 0.004 1 346 96 74 ALA HB H 1.162 0.004 1 347 96 74 ALA CA C 54.824 0.000 1 348 96 74 ALA CB C 18.416 0.036 1 349 97 75 ILE HA H 3.759 0.004 1 350 97 75 ILE HB H 1.977 0.004 1 351 97 75 ILE HD1 H 0.825 0.005 1 352 97 75 ILE HG12 H 1.467 0.005 2 353 97 75 ILE HG13 H 1.568 0.006 2 354 97 75 ILE HG2 H 0.837 0.004 1 355 97 75 ILE CA C 63.445 0.111 1 356 97 75 ILE CB C 37.330 0.026 1 357 97 75 ILE CD1 C 12.211 0.040 1 358 97 75 ILE CG1 C 28.902 0.060 1 359 97 75 ILE CG2 C 17.796 0.032 1 360 98 76 THR HA H 3.943 0.003 1 361 98 76 THR HB H 4.330 0.004 1 362 98 76 THR HG2 H 1.278 0.002 1 363 98 76 THR CA C 66.291 0.026 1 364 98 76 THR CB C 68.741 0.064 1 365 98 76 THR CG2 C 21.621 0.068 1 366 99 77 HIS HA H 4.599 0.004 1 367 99 77 HIS HB2 H 3.042 0.002 2 368 99 77 HIS HB3 H 3.105 0.003 2 369 99 77 HIS HD2 H 6.933 0.005 1 370 99 77 HIS CA C 56.662 0.033 1 371 99 77 HIS CB C 31.124 0.082 1 372 99 77 HIS CD2 C 119.505 0.021 1 373 100 78 VAL HA H 3.401 0.006 1 374 100 78 VAL HB H 2.022 0.003 1 375 100 78 VAL HG1 H 0.730 0.002 2 376 100 78 VAL HG2 H 0.830 0.004 2 377 100 78 VAL CA C 65.359 0.042 1 378 100 78 VAL CB C 31.974 0.119 1 379 100 78 VAL CG1 C 21.158 0.047 2 380 100 78 VAL CG2 C 21.641 0.051 2 381 101 79 HIS HA H 4.389 0.004 1 382 101 79 HIS HB2 H 3.008 0.002 2 383 101 79 HIS HB3 H 3.193 0.002 2 384 101 79 HIS HD2 H 6.972 0.003 1 385 101 79 HIS CA C 58.578 0.063 1 386 101 79 HIS CB C 30.730 0.144 1 387 101 79 HIS CD2 C 119.779 0.000 1 388 109 87 ALA HA H 4.574 0.003 1 389 109 87 ALA HB H 1.371 0.003 1 390 109 87 ALA CA C 50.779 0.044 1 391 109 87 ALA CB C 18.180 0.036 1 392 110 88 PRO HA H 4.444 0.007 1 393 110 88 PRO HB2 H 1.897 0.004 2 394 110 88 PRO HB3 H 2.299 0.010 2 395 110 88 PRO HD2 H 3.630 0.005 2 396 110 88 PRO HD3 H 3.763 0.005 2 397 110 88 PRO HG3 H 2.013 0.003 1 398 110 88 PRO CA C 62.973 0.018 1 399 110 88 PRO CB C 32.104 0.018 1 400 110 88 PRO CD C 50.568 0.057 1 401 110 88 PRO CG C 27.465 0.021 1 402 111 89 LEU HA H 4.327 0.001 1 403 111 89 LEU HB2 H 1.577 0.000 2 404 111 89 LEU HB3 H 1.634 0.000 2 405 111 89 LEU HD1 H 0.886 0.001 1 406 111 89 LEU HD2 H 0.886 0.001 1 407 111 89 LEU CA C 55.111 0.056 1 408 111 89 LEU CB C 42.323 0.006 1 409 112 90 MET HA H 4.487 0.003 1 410 112 90 MET HB2 H 1.976 0.005 1 411 112 90 MET HB3 H 1.976 0.005 1 412 112 90 MET HE H 1.867 0.006 1 413 112 90 MET HG2 H 2.482 0.003 1 414 112 90 MET HG3 H 2.482 0.003 1 415 112 90 MET CA C 55.473 0.079 1 416 112 90 MET CB C 34.146 0.113 1 417 112 90 MET CE C 16.918 0.022 1 418 112 90 MET CG C 31.926 0.039 1 419 113 91 SER HA H 4.512 0.003 1 420 113 91 SER HB2 H 3.994 0.002 2 421 113 91 SER HB3 H 4.254 0.001 2 422 113 91 SER CA C 57.465 0.012 1 423 113 91 SER CB C 64.867 0.017 1 424 114 92 GLU HA H 4.036 0.001 1 425 114 92 GLU HB2 H 2.072 0.002 1 426 114 92 GLU HB3 H 2.072 0.002 1 427 114 92 GLU CA C 59.556 0.021 1 428 114 92 GLU CB C 29.458 0.007 1 429 115 93 ASP HA H 4.386 0.002 1 430 115 93 ASP HB2 H 2.555 0.004 2 431 115 93 ASP HB3 H 2.624 0.004 2 432 115 93 ASP CA C 56.538 0.002 1 433 115 93 ASP CB C 40.588 0.002 1 434 116 94 GLU HA H 4.081 0.005 1 435 116 94 GLU HB2 H 2.024 0.001 1 436 116 94 GLU HB3 H 2.024 0.001 1 437 116 94 GLU HG2 H 2.285 0.008 1 438 116 94 GLU CA C 58.576 0.017 1 439 116 94 GLU CB C 29.929 0.000 1 440 116 94 GLU CG C 36.347 0.000 1 441 117 95 LEU HA H 4.059 0.003 1 442 117 95 LEU HB2 H 1.625 0.005 2 443 117 95 LEU HB3 H 1.766 0.005 2 444 117 95 LEU HD1 H 0.878 0.002 1 445 117 95 LEU HD2 H 0.880 0.000 1 446 117 95 LEU CA C 58.066 0.083 1 447 117 95 LEU CB C 41.740 0.069 1 448 118 96 ILE HA H 3.704 0.003 1 449 118 96 ILE HB H 1.905 0.003 1 450 118 96 ILE HD1 H 0.866 0.001 1 451 118 96 ILE HG12 H 1.234 0.003 2 452 118 96 ILE HG13 H 1.664 0.002 2 453 118 96 ILE HG2 H 0.918 0.004 1 454 118 96 ILE CA C 64.368 0.066 1 455 118 96 ILE CB C 37.743 0.017 1 456 118 96 ILE CD1 C 13.004 0.016 1 457 118 96 ILE CG1 C 29.110 0.073 1 458 118 96 ILE CG2 C 17.336 0.030 1 459 119 97 ASN HA H 4.530 0.002 1 460 119 97 ASN HB2 H 2.860 0.008 2 461 119 97 ASN HB3 H 2.892 0.015 2 462 119 97 ASN CA C 56.027 0.029 1 463 119 97 ASN CB C 38.387 0.012 1 464 120 98 ILE HA H 3.826 0.003 1 465 120 98 ILE HB H 2.059 0.002 1 466 120 98 ILE HD1 H 0.761 0.002 1 467 120 98 ILE HG12 H 1.140 0.006 2 468 120 98 ILE HG13 H 1.729 0.002 2 469 120 98 ILE HG2 H 0.861 0.002 1 470 120 98 ILE CA C 64.504 0.020 1 471 120 98 ILE CB C 37.999 0.023 1 472 120 98 ILE CD1 C 13.288 0.017 1 473 120 98 ILE CG1 C 28.854 0.076 1 474 120 98 ILE CG2 C 17.397 0.025 1 475 121 99 ILE HA H 3.545 0.003 1 476 121 99 ILE HB H 1.985 0.002 1 477 121 99 ILE HD1 H 0.828 0.005 1 478 121 99 ILE HG12 H 1.165 0.001 2 479 121 99 ILE HG13 H 1.654 0.003 2 480 121 99 ILE HG2 H 0.941 0.006 1 481 121 99 ILE CA C 64.902 0.030 1 482 121 99 ILE CB C 37.366 0.061 1 483 121 99 ILE CD1 C 12.966 0.022 1 484 121 99 ILE CG1 C 29.228 0.013 1 485 121 99 ILE CG2 C 17.642 0.011 1 486 122 100 ASP HA H 4.387 0.002 1 487 122 100 ASP HB2 H 2.586 0.002 2 488 122 100 ASP HB3 H 2.780 0.000 2 489 122 100 ASP CA C 57.311 0.033 1 490 122 100 ASP CB C 40.634 0.049 1 491 123 101 GLY HA2 H 3.775 0.002 2 492 123 101 GLY HA3 H 3.903 0.000 2 493 123 101 GLY CA C 47.073 0.012 1 494 124 102 VAL HA H 4.032 0.003 1 495 124 102 VAL HB H 2.271 0.007 1 496 124 102 VAL HG1 H 1.049 0.003 2 497 124 102 VAL HG2 H 1.108 0.009 2 498 124 102 VAL CA C 65.614 0.058 1 499 124 102 VAL CB C 31.740 0.088 1 500 124 102 VAL CG1 C 21.784 0.040 2 501 124 102 VAL CG2 C 22.386 0.013 2 502 125 103 LEU HA H 3.990 0.003 1 503 125 103 LEU HB2 H 1.570 0.002 2 504 125 103 LEU HB3 H 1.821 0.005 2 505 125 103 LEU HD1 H 0.723 0.003 2 506 125 103 LEU HD2 H 0.864 0.002 2 507 125 103 LEU HG H 1.679 0.002 1 508 125 103 LEU CA C 57.524 0.052 1 509 125 103 LEU CB C 41.303 0.036 1 510 125 103 LEU CD1 C 22.625 0.082 2 511 125 103 LEU CD2 C 25.406 0.044 2 512 125 103 LEU CG C 27.466 0.018 1 513 126 104 ARG HA H 4.126 0.003 1 514 126 104 ARG HB2 H 1.889 0.001 1 515 126 104 ARG HB3 H 1.889 0.001 1 516 126 104 ARG HD2 H 3.225 0.012 1 517 126 104 ARG HD3 H 3.225 0.012 1 518 126 104 ARG HG2 H 1.560 0.001 2 519 126 104 ARG HG3 H 1.736 0.001 2 520 126 104 ARG CA C 58.712 0.036 1 521 126 104 ARG CB C 30.794 0.009 1 522 126 104 ARG CD C 43.339 0.047 1 523 126 104 ARG CG C 27.245 0.010 1 524 127 105 ASP HA H 4.594 0.003 1 525 127 105 ASP HB2 H 2.646 0.005 1 526 127 105 ASP HB3 H 2.647 0.004 1 527 127 105 ASP CA C 55.848 0.000 1 528 127 105 ASP CB C 40.934 0.047 1 529 128 106 ASP HA H 4.905 0.002 1 530 128 106 ASP HB2 H 2.741 0.002 2 531 128 106 ASP HB3 H 2.867 0.003 2 532 128 106 ASP CA C 55.138 0.050 1 533 128 106 ASP CB C 41.764 0.048 1 534 129 107 ASP HA H 4.769 0.009 1 535 129 107 ASP HB2 H 2.421 0.003 2 536 129 107 ASP HB3 H 3.242 0.004 2 537 129 107 ASP CA C 52.688 0.012 1 538 129 107 ASP CB C 38.973 0.056 1 539 130 108 LYS HA H 4.112 0.005 1 540 130 108 LYS HB2 H 1.962 0.003 1 541 130 108 LYS HB3 H 1.961 0.003 1 542 130 108 LYS HD2 H 1.709 0.008 2 543 130 108 LYS HD3 H 1.731 0.008 2 544 130 108 LYS HE2 H 3.080 0.002 1 545 130 108 LYS HE3 H 3.080 0.002 1 546 130 108 LYS HG3 H 1.592 0.021 1 547 130 108 LYS CA C 58.056 0.000 1 548 130 108 LYS CB C 32.459 0.042 1 549 130 108 LYS CD C 28.183 0.086 1 550 130 108 LYS CE C 41.980 0.012 1 551 130 108 LYS CG C 24.515 0.045 1 552 131 109 ASN HA H 4.860 0.002 1 553 131 109 ASN HB2 H 2.796 0.001 2 554 131 109 ASN HB3 H 3.293 0.001 2 555 131 109 ASN CA C 51.413 0.054 1 556 131 109 ASN CB C 36.853 0.009 1 557 132 110 ASN HA H 4.404 0.001 1 558 132 110 ASN HB2 H 2.652 0.001 2 559 132 110 ASN HB3 H 3.063 0.001 2 560 132 110 ASN CA C 54.877 0.001 1 561 132 110 ASN CB C 37.805 0.012 1 562 133 111 ASP HA H 4.729 0.001 1 563 133 111 ASP HB2 H 2.540 0.002 2 564 133 111 ASP HB3 H 3.198 0.003 2 565 133 111 ASP CA C 53.063 0.059 1 566 133 111 ASP CB C 41.068 0.063 1 567 134 112 GLY HA2 H 3.372 0.007 2 568 134 112 GLY HA3 H 3.928 0.006 2 569 134 112 GLY CA C 45.200 0.050 1 570 135 113 TYR HA H 5.020 0.005 1 571 135 113 TYR HB2 H 2.675 0.007 2 572 135 113 TYR HB3 H 2.753 0.003 2 573 135 113 TYR HD1 H 6.725 0.003 3 574 135 113 TYR HD2 H 6.725 0.003 3 575 135 113 TYR HE1 H 6.833 0.005 3 576 135 113 TYR HE2 H 6.833 0.005 3 577 135 113 TYR CA C 55.455 0.039 1 578 135 113 TYR CB C 44.063 0.094 1 579 135 113 TYR CD1 C 134.245 0.056 3 580 135 113 TYR CD2 C 134.245 0.056 3 581 135 113 TYR CE1 C 117.481 0.043 3 582 135 113 TYR CE2 C 117.481 0.043 3 583 136 114 ILE HA H 5.476 0.004 1 584 136 114 ILE HB H 2.262 0.004 1 585 136 114 ILE HD1 H 0.707 0.005 1 586 136 114 ILE HG12 H 1.350 0.003 2 587 136 114 ILE HG13 H 1.558 0.001 2 588 136 114 ILE HG2 H 1.244 0.004 1 589 136 114 ILE CA C 56.633 0.031 1 590 136 114 ILE CB C 37.473 0.021 1 591 136 114 ILE CD1 C 9.637 0.041 1 592 136 114 ILE CG1 C 26.863 0.057 1 593 136 114 ILE CG2 C 17.492 0.070 1 594 137 115 ASP HA H 5.150 0.003 1 595 137 115 ASP HB2 H 2.725 0.001 2 596 137 115 ASP HB3 H 3.336 0.007 2 597 137 115 ASP CA C 52.205 0.041 1 598 137 115 ASP CB C 41.448 0.022 1 599 138 116 TYR HA H 3.341 0.003 1 600 138 116 TYR HB2 H 1.929 0.008 2 601 138 116 TYR HB3 H 2.356 0.001 2 602 138 116 TYR HD1 H 6.609 0.005 3 603 138 116 TYR HD2 H 6.609 0.005 3 604 138 116 TYR HE1 H 6.651 0.005 3 605 138 116 TYR HE2 H 6.651 0.005 3 606 138 116 TYR CA C 62.323 0.040 1 607 138 116 TYR CB C 37.379 0.045 1 608 138 116 TYR CD1 C 132.919 0.015 3 609 138 116 TYR CD2 C 132.919 0.015 3 610 138 116 TYR CE1 C 117.990 0.063 3 611 138 116 TYR CE2 C 117.990 0.063 3 612 139 117 ALA HA H 3.779 0.004 1 613 139 117 ALA HB H 1.414 0.006 1 614 139 117 ALA CA C 54.886 0.003 1 615 139 117 ALA CB C 17.860 0.074 1 616 140 118 GLU HA H 4.115 0.005 1 617 140 118 GLU HB2 H 2.190 0.006 2 618 140 118 GLU HB3 H 2.574 0.002 2 619 140 118 GLU HG2 H 2.394 0.007 2 620 140 118 GLU HG3 H 3.005 0.005 2 621 140 118 GLU CA C 58.073 0.025 1 622 140 118 GLU CB C 30.101 0.038 1 623 140 118 GLU CG C 36.969 0.049 1 624 141 119 PHE HA H 4.064 0.002 1 625 141 119 PHE HB2 H 3.213 0.005 2 626 141 119 PHE HB3 H 3.342 0.002 2 627 141 119 PHE HD1 H 7.136 0.005 3 628 141 119 PHE HD2 H 7.136 0.005 3 629 141 119 PHE HE1 H 6.615 0.002 3 630 141 119 PHE HE2 H 6.615 0.002 3 631 141 119 PHE CA C 60.357 0.024 1 632 141 119 PHE CB C 40.253 0.073 1 633 141 119 PHE CD1 C 131.916 0.045 3 634 141 119 PHE CD2 C 131.916 0.045 3 635 141 119 PHE CE1 C 131.129 0.092 3 636 141 119 PHE CE2 C 131.129 0.092 3 637 142 120 ALA HA H 3.665 0.004 1 638 142 120 ALA HB H 1.120 0.004 1 639 142 120 ALA CA C 54.712 0.014 1 640 142 120 ALA CB C 17.678 0.069 1 641 143 121 LYS HA H 4.028 0.003 1 642 143 121 LYS HB2 H 1.908 0.024 2 643 143 121 LYS HB3 H 1.922 0.023 2 644 143 121 LYS HD3 H 1.685 0.004 1 645 143 121 LYS HE2 H 2.984 0.002 1 646 143 121 LYS HE3 H 2.984 0.002 1 647 143 121 LYS HG2 H 1.485 0.002 1 648 143 121 LYS CA C 57.939 0.050 1 649 143 121 LYS CB C 31.865 0.037 1 650 143 121 LYS CD C 28.882 0.024 1 651 143 121 LYS CE C 43.959 0.000 1 652 143 121 LYS CG C 25.030 0.062 1 653 144 122 SER HA H 4.280 0.001 1 654 144 122 SER HB2 H 3.846 0.001 2 655 144 122 SER HB3 H 3.884 0.001 2 656 144 122 SER CA C 60.482 0.005 1 657 144 122 SER CB C 63.234 0.022 1 658 145 123 LEU HA H 4.250 0.002 1 659 145 123 LEU HB2 H 1.462 0.001 2 660 145 123 LEU HB3 H 1.551 0.001 2 661 145 123 LEU HD1 H 0.498 0.003 2 662 145 123 LEU HD2 H 0.598 0.002 2 663 145 123 LEU HG H 1.352 0.001 1 664 145 123 LEU CA C 54.897 0.010 1 665 145 123 LEU CB C 41.892 0.006 1 666 145 123 LEU CD1 C 25.432 0.030 2 667 145 123 LEU CD2 C 22.746 0.060 2 668 145 123 LEU CG C 26.490 0.011 1 669 146 124 GLN HA H 4.047 0.003 1 670 146 124 GLN HB2 H 1.997 0.003 2 671 146 124 GLN HB3 H 2.115 0.001 2 672 146 124 GLN HG2 H 2.369 0.001 2 673 146 124 GLN HG3 H 2.411 0.001 2 674 146 124 GLN CA C 57.634 0.034 1 675 146 124 GLN CB C 29.965 0.073 1 676 146 124 GLN CG C 34.332 0.015 1 stop_ save_