data_4668 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 13C and 15N Resonances of FKBP from Methanococcus thermolithotrophicus ; _BMRB_accession_number 4668 _BMRB_flat_file_name bmr4668.str _Entry_type original _Submission_date 2000-02-15 _Accession_date 2000-02-16 _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 Suzuki Rintaro . . 2 Nagata Koji . . 3 Kawakami Masaru . . 4 Nemoto Nobuaki . . 5 Furutani Masahiro . . 6 Adachi Kyoko . . 7 Maruyama Tadashi . . 8 Tanokura Masaru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 837 "13C chemical shifts" 637 "15N chemical shifts" 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-25 update BMRB 'correction of typo in journal name' 2001-05-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of 1H, 13C and 15N Resonances of FKBP from Methanococcus thermolithotrophicus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20377253 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Suzuki Rintaro . . 2 Nagata Koji . . 3 Kawakami Masaru . . 4 Nemoto Nobuaki . . 5 Furutani Masahiro . . 6 Adachi Kyoko . . 7 Maruyama Tadashi . . 8 Tanokura Masaru . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 17 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 183 _Page_last 184 _Year 2000 _Details . loop_ _Keyword PPIase FKBP 'thermophilic archaeon' 'NMR assignments' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 98101478 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 20098303 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_MTFK _Saveframe_category molecular_system _Mol_system_name 'FK506 binding protein from Methanococcus thermolithotrophicus' _Abbreviation_common MTFK _Enzyme_commission_number 5.2.1.8 loop_ _Mol_system_component_name _Mol_label MTFK $MTFK stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function ; peptidylprolyl cis-trans isomerase chaperone ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MTFK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'FK506 binding protein from Methanococcus thermolithotrophicus' _Abbreviation_common MTFK _Molecular_mass 16810.09 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; MVDKGVKIKVDYIGKLESGD VFDTSIEEVAKEAGIYAPDR EYEPLEFVVGEGQLIQGFEE AVLDMEVGDEKTVKIPAEKA YGNRNEMLIQKIPRDAFKEA DFEPEEGMVILAEGIPATIT EVTDNEVTLDFNHELAGKDL VFTIKIIEVVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 5 VAL 3 6 ASP 4 7 LYS 5 8 GLY 6 9 VAL 7 10 LYS 8 11 ILE 9 12 LYS 10 13 VAL 11 14 ASP 12 15 TYR 13 16 ILE 14 17 GLY 15 18 LYS 16 19 LEU 17 20 GLU 18 21 SER 19 22 GLY 20 23 ASP 21 24 VAL 22 25 PHE 23 26 ASP 24 27 THR 25 28 SER 26 29 ILE 27 30 GLU 28 31 GLU 29 32 VAL 30 33 ALA 31 34 LYS 32 35 GLU 33 36 ALA 34 37 GLY 35 38 ILE 36 39 TYR 37 40 ALA 38 41 PRO 39 42 ASP 40 43 ARG 41 44 GLU 42 45 TYR 43 46 GLU 44 47 PRO 45 48 LEU 46 49 GLU 47 50 PHE 48 51 VAL 49 52 VAL 50 53 GLY 51 54 GLU 52 55 GLY 53 56 GLN 54 57 LEU 55 58 ILE 56 59 GLN 57 60 GLY 58 61 PHE 59 62 GLU 60 63 GLU 61 64 ALA 62 65 VAL 63 66 LEU 64 67 ASP 65 68 MET 66 69 GLU 67 70 VAL 68 71 GLY 69 72 ASP 70 73 GLU 71 74 LYS 72 75 THR 73 76 VAL 74 77 LYS 75 78 ILE 76 79 PRO 77 80 ALA 78 81 GLU 79 82 LYS 80 83 ALA 81 84 TYR 82 85 GLY 83 86 ASN 84 87 ARG 85 88 ASN 86 89 GLU 87 90 MET 88 91 LEU 89 92 ILE 90 93 GLN 91 94 LYS 92 95 ILE 93 96 PRO 94 97 ARG 95 98 ASP 96 99 ALA 97 100 PHE 98 101 LYS 99 102 GLU 100 103 ALA 101 104 ASP 102 105 PHE 103 106 GLU 104 107 PRO 105 108 GLU 106 109 GLU 107 110 GLY 108 111 MET 109 112 VAL 110 113 ILE 111 114 LEU 112 115 ALA 113 116 GLU 114 117 GLY 115 118 ILE 116 119 PRO 117 120 ALA 118 121 THR 119 122 ILE 120 123 THR 121 124 GLU 122 125 VAL 123 126 THR 124 127 ASP 125 128 ASN 126 129 GLU 127 130 VAL 128 131 THR 129 132 LEU 130 133 ASP 131 134 PHE 132 135 ASN 133 136 HIS 134 137 GLU 135 138 LEU 136 139 ALA 137 140 GLY 138 141 LYS 139 142 ASP 140 143 LEU 141 144 VAL 142 145 PHE 143 146 THR 144 147 ILE 145 148 LYS 146 149 ILE 147 150 ILE 148 151 GLU 149 152 VAL 150 153 VAL 151 154 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1IX5 "Solution Structure Of The Methanococcus Thermolithotrophicus Fkbp" 99.34 151 100.00 100.00 2.78e-98 DBJ BAA24446 "peptidyl prolyl cis-trans isomerase [Methanothermococcus thermolithotrophicus]" 100.00 154 99.34 100.00 1.07e-98 REF WP_018154854 "peptidyl-prolyl cis-trans isomerase [Methanothermococcus thermolithotrophicus]" 100.00 151 100.00 100.00 3.42e-99 SP O52980 "RecName: Full=FKBP-type peptidyl-prolyl cis-trans isomerase; Short=PPIase; AltName: Full=MtFK; AltName: Full=Rotamase" 100.00 154 99.34 100.00 1.07e-98 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $MTFK 'Methanococcus thermolithotrophicus' 2186 Archaea . Methanococcus thermolithotrophicus DSM2095 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MTFK 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)/pLysS plasmid pET-11d 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 $MTFK 4.5 mM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MTFK 8.0 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 1.7 _Details . save_ save_P-ROI_system _Saveframe_category software _Name 'P-ROI system' _Version 1.0 loop_ _Task 'spectral analysis on papers' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.76 _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 1.0 _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 98.040.21.02 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_(HCA)CO(CA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label . save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label . save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label . save_ save_3D_1H-13C-1H_DE-H(C)CH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H DE-H(C)CH-TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.0 0.2 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Ex-cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MTFK _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET C C 172.897 0.009 1 2 . 1 MET CA C 55.305 0.054 1 3 . 1 MET CB C 33.409 0.041 1 4 . 1 MET CG C 31.065 0.087 1 5 . 1 MET HA H 4.115 0.004 1 6 . 1 MET HB2 H 2.169 0.000 2 7 . 1 MET HB3 H 2.107 0.000 2 8 . 1 MET HG2 H 2.567 0.005 1 9 . 1 MET HG3 H 2.567 0.005 1 10 . 2 VAL C C 173.868 0.014 1 11 . 2 VAL CA C 64.514 0.058 1 12 . 2 VAL CB C 32.126 0.100 1 13 . 2 VAL CG1 C 21.892 0.132 2 14 . 2 VAL CG2 C 23.619 0.118 2 15 . 2 VAL H H 8.823 0.004 1 16 . 2 VAL HA H 3.701 0.006 1 17 . 2 VAL HB H 2.286 0.010 1 18 . 2 VAL HG1 H 0.900 0.000 2 19 . 2 VAL HG2 H 0.835 0.001 2 20 . 2 VAL N N 123.204 0.032 1 21 . 3 ASP C C 174.723 0.008 1 22 . 3 ASP CA C 51.927 0.020 1 23 . 3 ASP CB C 43.819 0.049 1 24 . 3 ASP H H 7.101 0.003 1 25 . 3 ASP HA H 4.882 0.007 1 26 . 3 ASP HB2 H 2.683 0.003 2 27 . 3 ASP HB3 H 2.539 0.011 2 28 . 3 ASP N N 124.754 0.033 1 29 . 4 LYS C C 177.892 0.021 1 30 . 4 LYS CA C 58.300 0.065 1 31 . 4 LYS CB C 32.461 0.079 1 32 . 4 LYS CD C 29.514 0.081 1 33 . 4 LYS CE C 42.204 0.015 1 34 . 4 LYS CG C 26.154 0.079 1 35 . 4 LYS H H 8.801 0.002 1 36 . 4 LYS HA H 3.761 0.005 1 37 . 4 LYS HG2 H 1.613 0.006 2 38 . 4 LYS HG3 H 1.386 0.010 2 39 . 4 LYS N N 119.033 0.046 1 40 . 4 LYS HB2 H 1.800 0.002 1 41 . 4 LYS HB3 H 1.800 0.002 1 42 . 4 LYS HD2 H 1.780 0.000 1 43 . 4 LYS HD3 H 1.780 0.000 1 44 . 4 LYS HE2 H 3.070 0.009 1 45 . 4 LYS HE3 H 3.070 0.009 1 46 . 5 GLY C C 173.835 0.009 1 47 . 5 GLY CA C 45.145 0.080 1 48 . 5 GLY H H 9.040 0.003 1 49 . 5 GLY HA2 H 3.530 0.008 2 50 . 5 GLY HA3 H 4.356 0.005 2 51 . 5 GLY N N 111.430 0.049 1 52 . 6 VAL C C 173.475 0.002 1 53 . 6 VAL CA C 61.929 0.053 1 54 . 6 VAL CB C 32.843 0.072 1 55 . 6 VAL CG1 C 22.146 0.116 1 56 . 6 VAL CG2 C 22.146 0.116 1 57 . 6 VAL H H 7.461 0.003 1 58 . 6 VAL HA H 4.161 0.007 1 59 . 6 VAL HB H 2.196 0.007 1 60 . 6 VAL N N 120.124 0.057 1 61 . 6 VAL HG1 H 1.033 0.004 1 62 . 6 VAL HG2 H 1.033 0.004 1 63 . 7 LYS C C 174.915 0.011 1 64 . 7 LYS CA C 55.333 0.040 1 65 . 7 LYS CB C 33.412 0.070 1 66 . 7 LYS CD C 29.285 0.074 1 67 . 7 LYS CG C 25.154 0.145 1 68 . 7 LYS H H 8.758 0.003 1 69 . 7 LYS HA H 4.931 0.006 1 70 . 7 LYS HB2 H 1.960 0.004 2 71 . 7 LYS HB3 H 1.676 0.008 2 72 . 7 LYS N N 128.103 0.028 1 73 . 7 LYS HD2 H 1.533 0.009 1 74 . 7 LYS HD3 H 1.533 0.009 1 75 . 7 LYS HG2 H 1.148 0.009 1 76 . 7 LYS HG3 H 1.148 0.009 1 77 . 8 ILE C C 173.520 0.001 1 78 . 8 ILE CA C 58.696 0.053 1 79 . 8 ILE CB C 42.483 0.068 1 80 . 8 ILE CD1 C 15.351 0.038 1 81 . 8 ILE CG1 C 24.560 0.101 1 82 . 8 ILE CG2 C 19.235 0.073 1 83 . 8 ILE H H 8.601 0.003 1 84 . 8 ILE HA H 5.219 0.005 1 85 . 8 ILE HB H 1.709 0.006 1 86 . 8 ILE HD1 H 0.590 0.004 1 87 . 8 ILE HG12 H 0.964 0.010 2 88 . 8 ILE HG13 H 0.422 0.007 2 89 . 8 ILE HG2 H 0.809 0.009 1 90 . 8 ILE N N 119.759 0.051 1 91 . 9 LYS C C 177.164 0.007 1 92 . 9 LYS CA C 54.485 0.048 1 93 . 9 LYS CB C 36.507 0.103 1 94 . 9 LYS CD C 29.846 0.069 1 95 . 9 LYS CE C 42.199 0.085 1 96 . 9 LYS CG C 25.996 0.156 1 97 . 9 LYS H H 8.400 0.004 1 98 . 9 LYS HA H 5.713 0.004 1 99 . 9 LYS HE2 H 2.947 0.000 2 100 . 9 LYS HE3 H 2.864 0.000 2 101 . 9 LYS HG2 H 1.397 0.006 2 102 . 9 LYS HG3 H 1.246 0.006 2 103 . 9 LYS N N 117.283 0.037 1 104 . 9 LYS HB2 H 1.582 0.002 1 105 . 9 LYS HB3 H 1.582 0.002 1 106 . 9 LYS HD2 H 1.633 0.000 1 107 . 9 LYS HD3 H 1.633 0.000 1 108 . 10 VAL C C 174.533 0.008 1 109 . 10 VAL CA C 58.800 0.059 1 110 . 10 VAL CB C 35.529 0.133 1 111 . 10 VAL CG1 C 20.825 0.073 2 112 . 10 VAL CG2 C 23.460 0.087 2 113 . 10 VAL H H 9.468 0.003 1 114 . 10 VAL HA H 5.600 0.007 1 115 . 10 VAL HB H 2.482 0.004 1 116 . 10 VAL HG1 H 1.297 0.007 2 117 . 10 VAL HG2 H 1.178 0.007 2 118 . 10 VAL N N 116.640 0.041 1 119 . 11 ASP C C 176.452 0.016 1 120 . 11 ASP CA C 52.599 0.071 1 121 . 11 ASP CB C 45.051 0.051 1 122 . 11 ASP H H 8.901 0.004 1 123 . 11 ASP HA H 5.886 0.008 1 124 . 11 ASP N N 122.501 0.017 1 125 . 11 ASP HB2 H 2.420 0.008 1 126 . 11 ASP HB3 H 2.420 0.008 1 127 . 12 TYR C C 174.403 0.023 1 128 . 12 TYR CA C 55.949 0.027 1 129 . 12 TYR CB C 43.464 0.056 1 130 . 12 TYR H H 8.826 0.003 1 131 . 12 TYR HA H 6.211 0.004 1 132 . 12 TYR HB2 H 3.163 0.003 2 133 . 12 TYR HB3 H 3.251 0.008 2 134 . 12 TYR N N 113.649 0.044 1 135 . 13 ILE C C 174.038 0.011 1 136 . 13 ILE CA C 62.942 0.046 1 137 . 13 ILE CB C 42.954 0.054 1 138 . 13 ILE CD1 C 14.701 0.057 1 139 . 13 ILE CG1 C 27.633 0.139 1 140 . 13 ILE CG2 C 19.387 0.068 1 141 . 13 ILE H H 9.149 0.003 1 142 . 13 ILE HA H 3.945 0.006 1 143 . 13 ILE HB H 1.728 0.007 1 144 . 13 ILE HD1 H 0.929 0.001 1 145 . 13 ILE HG12 H 1.569 0.007 2 146 . 13 ILE HG13 H 1.058 0.005 2 147 . 13 ILE HG2 H 0.896 0.002 1 148 . 13 ILE N N 121.737 0.058 1 149 . 14 GLY C C 171.292 0.000 1 150 . 14 GLY CA C 45.233 0.041 1 151 . 14 GLY H H 9.211 0.003 1 152 . 14 GLY HA2 H 3.953 0.008 2 153 . 14 GLY HA3 H 2.163 0.006 2 154 . 14 GLY N N 116.274 0.039 1 155 . 15 LYS C C 176.246 0.016 1 156 . 15 LYS CA C 54.475 0.057 1 157 . 15 LYS CB C 37.344 0.110 1 158 . 15 LYS CD C 29.900 0.114 1 159 . 15 LYS CE C 41.915 0.053 1 160 . 15 LYS CG C 25.430 0.155 1 161 . 15 LYS H H 9.267 0.003 1 162 . 15 LYS HA H 5.406 0.005 1 163 . 15 LYS HB2 H 1.606 0.004 2 164 . 15 LYS HB3 H 1.731 0.008 2 165 . 15 LYS HD2 H 1.599 0.000 2 166 . 15 LYS HD3 H 1.551 0.000 2 167 . 15 LYS HE2 H 2.817 0.001 2 168 . 15 LYS HE3 H 2.767 0.000 2 169 . 15 LYS HG2 H 1.254 0.012 2 170 . 15 LYS HG3 H 1.159 0.008 2 171 . 15 LYS N N 125.447 0.028 1 172 . 16 LEU C C 180.269 0.017 1 173 . 16 LEU CA C 53.963 0.047 1 174 . 16 LEU CB C 43.155 0.089 1 175 . 16 LEU CD1 C 25.694 0.070 2 176 . 16 LEU CD2 C 22.873 0.063 2 177 . 16 LEU CG C 27.741 0.085 1 178 . 16 LEU H H 8.564 0.002 1 179 . 16 LEU HA H 4.852 0.009 1 180 . 16 LEU HB2 H 1.949 0.008 2 181 . 16 LEU HB3 H 2.022 0.002 2 182 . 16 LEU HD1 H 1.013 0.009 2 183 . 16 LEU HD2 H 0.808 0.011 2 184 . 16 LEU HG H 1.926 0.004 1 185 . 16 LEU N N 118.991 0.085 1 186 . 17 GLU C C 177.298 0.009 1 187 . 17 GLU CA C 60.030 0.088 1 188 . 17 GLU CB C 29.707 0.094 1 189 . 17 GLU CG C 37.408 0.061 1 190 . 17 GLU H H 9.661 0.003 1 191 . 17 GLU HA H 3.987 0.008 1 192 . 17 GLU HG2 H 2.207 0.001 2 193 . 17 GLU HG3 H 2.457 0.005 2 194 . 17 GLU N N 122.822 0.067 1 195 . 17 GLU HB2 H 2.129 0.000 1 196 . 17 GLU HB3 H 2.129 0.000 1 197 . 18 SER C C 175.500 0.023 1 198 . 18 SER CA C 58.782 0.092 1 199 . 18 SER CB C 63.666 0.035 1 200 . 18 SER H H 7.714 0.002 1 201 . 18 SER HA H 4.298 0.005 1 202 . 18 SER HB2 H 4.177 0.007 2 203 . 18 SER HB3 H 3.944 0.008 2 204 . 18 SER N N 110.191 0.028 1 205 . 19 GLY C C 173.462 0.001 1 206 . 19 GLY CA C 44.898 0.072 1 207 . 19 GLY H H 8.163 0.003 1 208 . 19 GLY HA2 H 3.626 0.005 2 209 . 19 GLY HA3 H 4.545 0.011 2 210 . 19 GLY N N 110.626 0.050 1 211 . 20 ASP C C 175.457 0.002 1 212 . 20 ASP CA C 54.749 0.019 1 213 . 20 ASP CB C 41.411 0.053 1 214 . 20 ASP H H 7.580 0.003 1 215 . 20 ASP HA H 4.603 0.005 1 216 . 20 ASP HB2 H 2.686 0.004 2 217 . 20 ASP HB3 H 2.387 0.007 2 218 . 20 ASP N N 119.608 0.084 1 219 . 21 VAL C C 175.910 0.015 1 220 . 21 VAL CA C 62.642 0.061 1 221 . 21 VAL CB C 32.704 0.103 1 222 . 21 VAL CG1 C 21.371 0.000 2 223 . 21 VAL CG2 C 21.945 0.065 2 224 . 21 VAL H H 8.743 0.004 1 225 . 21 VAL HA H 4.235 0.006 1 226 . 21 VAL HB H 1.922 0.010 1 227 . 21 VAL HG1 H 0.697 0.009 2 228 . 21 VAL HG2 H 0.940 0.008 2 229 . 21 VAL N N 124.956 0.021 1 230 . 22 PHE C C 174.975 0.003 1 231 . 22 PHE CA C 56.192 0.052 1 232 . 22 PHE CB C 40.935 0.091 1 233 . 22 PHE H H 8.597 0.003 1 234 . 22 PHE HA H 5.167 0.008 1 235 . 22 PHE HB2 H 3.452 0.005 2 236 . 22 PHE HB3 H 2.732 0.006 2 237 . 22 PHE N N 122.817 0.028 1 238 . 23 ASP C C 173.089 0.003 1 239 . 23 ASP CA C 54.549 0.043 1 240 . 23 ASP CB C 44.361 0.043 1 241 . 23 ASP H H 7.030 0.002 1 242 . 23 ASP HA H 4.807 0.005 1 243 . 23 ASP HB2 H 3.305 0.006 2 244 . 23 ASP HB3 H 2.192 0.001 2 245 . 23 ASP N N 119.130 0.044 1 246 . 24 THR C C 169.375 0.016 1 247 . 24 THR CA C 59.663 0.067 1 248 . 24 THR CB C 68.463 0.041 1 249 . 24 THR CG2 C 18.003 0.164 1 250 . 24 THR H H 8.326 0.002 1 251 . 24 THR HA H 4.251 0.011 1 252 . 24 THR HB H 4.391 0.008 1 253 . 24 THR HG2 H 1.044 0.002 1 254 . 24 THR N N 117.596 0.024 1 255 . 25 SER C C 173.954 0.002 1 256 . 25 SER CA C 59.153 0.047 1 257 . 25 SER CB C 64.038 0.028 1 258 . 25 SER H H 7.063 0.003 1 259 . 25 SER HA H 4.671 0.022 1 260 . 25 SER N N 116.617 0.059 1 261 . 25 SER HB2 H 3.735 0.008 1 262 . 25 SER HB3 H 3.735 0.008 1 263 . 26 ILE C C 176.404 0.019 1 264 . 26 ILE CA C 61.296 0.027 1 265 . 26 ILE CB C 39.093 0.073 1 266 . 26 ILE CD1 C 14.030 0.120 1 267 . 26 ILE CG1 C 26.424 0.068 1 268 . 26 ILE CG2 C 18.692 0.065 1 269 . 26 ILE H H 8.475 0.003 1 270 . 26 ILE HA H 4.200 0.006 1 271 . 26 ILE HB H 1.702 0.009 1 272 . 26 ILE HD1 H 0.745 0.013 1 273 . 26 ILE HG2 H 1.030 0.009 1 274 . 26 ILE N N 125.976 0.047 1 275 . 26 ILE HG12 H 1.526 0.007 1 276 . 26 ILE HG13 H 1.526 0.007 1 277 . 27 GLU C C 177.980 0.026 1 278 . 27 GLU CA C 60.672 0.044 1 279 . 27 GLU CB C 30.081 0.076 1 280 . 27 GLU CG C 36.771 0.061 1 281 . 27 GLU H H 9.319 0.003 1 282 . 27 GLU HA H 2.707 0.006 1 283 . 27 GLU HB2 H 1.916 0.000 2 284 . 27 GLU HB3 H 2.143 0.007 2 285 . 27 GLU HG2 H 1.742 0.011 2 286 . 27 GLU HG3 H 1.915 0.000 2 287 . 27 GLU N N 132.117 0.044 1 288 . 28 GLU C C 179.228 0.009 1 289 . 28 GLU CA C 60.097 0.047 1 290 . 28 GLU CB C 29.427 0.088 1 291 . 28 GLU CG C 36.313 0.073 1 292 . 28 GLU H H 9.075 0.004 1 293 . 28 GLU HA H 3.814 0.004 1 294 . 28 GLU N N 116.309 0.024 1 295 . 28 GLU HB2 H 1.964 0.005 1 296 . 28 GLU HB3 H 1.964 0.005 1 297 . 28 GLU HG2 H 2.284 0.005 1 298 . 28 GLU HG3 H 2.284 0.005 1 299 . 29 VAL C C 177.815 0.005 1 300 . 29 VAL CA C 64.897 0.076 1 301 . 29 VAL CB C 31.415 0.099 1 302 . 29 VAL CG1 C 21.212 0.060 2 303 . 29 VAL CG2 C 22.259 0.136 2 304 . 29 VAL H H 6.597 0.003 1 305 . 29 VAL HA H 3.708 0.004 1 306 . 29 VAL HB H 2.260 0.011 1 307 . 29 VAL HG1 H 0.984 0.002 2 308 . 29 VAL HG2 H 0.968 0.000 2 309 . 29 VAL N N 119.356 0.021 1 310 . 30 ALA C C 179.977 0.018 1 311 . 30 ALA CA C 54.926 0.062 1 312 . 30 ALA CB C 17.945 0.079 1 313 . 30 ALA H H 7.815 0.003 1 314 . 30 ALA HA H 3.720 0.012 1 315 . 30 ALA HB H 1.246 0.007 1 316 . 30 ALA N N 123.073 0.043 1 317 . 31 LYS C C 180.017 0.020 1 318 . 31 LYS CA C 60.099 0.039 1 319 . 31 LYS CB C 32.644 0.059 1 320 . 31 LYS CD C 29.431 0.085 1 321 . 31 LYS CG C 27.491 0.121 1 322 . 31 LYS H H 8.291 0.002 1 323 . 31 LYS HA H 3.963 0.007 1 324 . 31 LYS HB2 H 1.672 0.000 2 325 . 31 LYS HB3 H 1.736 0.004 2 326 . 31 LYS HG2 H 1.087 0.009 2 327 . 31 LYS HG3 H 0.699 0.004 2 328 . 31 LYS N N 116.564 0.049 1 329 . 31 LYS HD2 H 1.265 0.009 1 330 . 31 LYS HD3 H 1.265 0.009 1 331 . 32 GLU C C 177.899 0.000 1 332 . 32 GLU CA C 59.294 0.011 1 333 . 32 GLU CB C 29.553 0.032 1 334 . 32 GLU CG C 36.273 0.000 1 335 . 32 GLU H H 7.861 0.001 1 336 . 32 GLU HA H 4.018 0.001 1 337 . 32 GLU HG2 H 2.284 0.000 2 338 . 32 GLU HG3 H 2.384 0.003 2 339 . 32 GLU N N 121.542 0.038 1 340 . 32 GLU HB2 H 2.151 0.004 1 341 . 32 GLU HB3 H 2.151 0.004 1 342 . 33 ALA C C 177.657 0.004 1 343 . 33 ALA CA C 52.186 0.058 1 344 . 33 ALA CB C 20.104 0.153 1 345 . 33 ALA H H 8.077 0.001 1 346 . 33 ALA HA H 4.447 0.006 1 347 . 33 ALA HB H 1.537 0.006 1 348 . 33 ALA N N 117.594 0.016 1 349 . 34 GLY C C 175.581 0.042 1 350 . 34 GLY CA C 46.437 0.053 1 351 . 34 GLY H H 7.701 0.003 1 352 . 34 GLY HA2 H 4.233 0.007 2 353 . 34 GLY HA3 H 4.103 0.006 2 354 . 34 GLY N N 106.005 0.060 1 355 . 35 ILE C C 175.885 0.021 1 356 . 35 ILE CA C 60.270 0.034 1 357 . 35 ILE CB C 38.683 0.083 1 358 . 35 ILE CD1 C 14.436 0.076 1 359 . 35 ILE CG1 C 26.520 0.057 1 360 . 35 ILE CG2 C 17.072 0.082 1 361 . 35 ILE H H 7.899 0.003 1 362 . 35 ILE HA H 4.790 0.008 1 363 . 35 ILE HB H 2.333 0.006 1 364 . 35 ILE HD1 H 0.765 0.011 1 365 . 35 ILE HG12 H 1.296 0.008 2 366 . 35 ILE HG13 H 1.014 0.014 2 367 . 35 ILE HG2 H 0.915 0.007 1 368 . 35 ILE N N 110.008 0.045 1 369 . 36 TYR C C 173.495 0.006 1 370 . 36 TYR CA C 59.033 0.028 1 371 . 36 TYR CB C 38.822 0.064 1 372 . 36 TYR H H 7.486 0.004 1 373 . 36 TYR HA H 4.260 0.004 1 374 . 36 TYR HB2 H 2.905 0.004 2 375 . 36 TYR HB3 H 2.487 0.002 2 376 . 36 TYR N N 125.008 0.025 1 377 . 37 ALA C C 174.739 0.000 1 378 . 37 ALA CA C 48.218 0.076 1 379 . 37 ALA CB C 20.603 0.023 1 380 . 37 ALA H H 7.820 0.003 1 381 . 37 ALA HA H 4.755 0.003 1 382 . 37 ALA HB H 1.330 0.003 1 383 . 37 ALA N N 133.603 0.024 1 384 . 38 PRO C C 176.462 0.008 1 385 . 38 PRO CA C 63.743 0.039 1 386 . 38 PRO CB C 32.072 0.067 1 387 . 38 PRO CD C 50.805 0.072 1 388 . 38 PRO CG C 27.131 0.073 1 389 . 38 PRO HA H 4.266 0.007 1 390 . 38 PRO HB2 H 2.064 0.000 2 391 . 38 PRO HB3 H 2.403 0.006 2 392 . 38 PRO HD2 H 3.562 0.003 2 393 . 38 PRO HD3 H 3.785 0.006 2 394 . 38 PRO HG2 H 1.999 0.001 2 395 . 38 PRO HG3 H 2.083 0.002 2 396 . 39 ASP C C 175.237 0.007 1 397 . 39 ASP CA C 53.321 0.121 1 398 . 39 ASP CB C 39.989 0.060 1 399 . 39 ASP H H 8.175 0.003 1 400 . 39 ASP HA H 4.572 0.012 1 401 . 39 ASP HB2 H 2.622 0.012 2 402 . 39 ASP HB3 H 2.777 0.009 2 403 . 39 ASP N N 114.606 0.052 1 404 . 40 ARG C C 174.453 0.006 1 405 . 40 ARG CA C 54.835 0.054 1 406 . 40 ARG CB C 31.734 0.050 1 407 . 40 ARG CD C 43.028 0.051 1 408 . 40 ARG CG C 26.712 0.080 1 409 . 40 ARG H H 7.474 0.002 1 410 . 40 ARG HA H 4.307 0.003 1 411 . 40 ARG HD2 H 2.831 0.004 2 412 . 40 ARG HD3 H 2.950 0.004 2 413 . 40 ARG HG2 H 0.973 0.008 2 414 . 40 ARG HG3 H 1.219 0.008 2 415 . 40 ARG N N 121.385 0.056 1 416 . 40 ARG HB2 H 1.613 0.007 1 417 . 40 ARG HB3 H 1.613 0.007 1 418 . 41 GLU C C 176.165 0.004 1 419 . 41 GLU CA C 55.375 0.049 1 420 . 41 GLU CB C 30.045 0.124 1 421 . 41 GLU CG C 36.074 0.000 1 422 . 41 GLU H H 8.363 0.004 1 423 . 41 GLU HA H 4.508 0.007 1 424 . 41 GLU N N 122.622 0.047 1 425 . 41 GLU HB2 H 1.959 0.006 1 426 . 41 GLU HB3 H 1.959 0.006 1 427 . 41 GLU HG2 H 2.262 0.000 1 428 . 41 GLU HG3 H 2.262 0.000 1 429 . 42 TYR C C 174.274 0.011 1 430 . 42 TYR CA C 59.993 0.054 1 431 . 42 TYR CB C 37.366 0.064 1 432 . 42 TYR H H 9.087 0.004 1 433 . 42 TYR HA H 4.336 0.003 1 434 . 42 TYR HB2 H 2.944 0.007 2 435 . 42 TYR HB3 H 3.200 0.009 2 436 . 42 TYR N N 128.381 0.027 1 437 . 43 GLU C C 172.648 0.000 1 438 . 43 GLU CA C 53.108 0.029 1 439 . 43 GLU CB C 30.762 0.029 1 440 . 43 GLU CG C 34.693 0.023 1 441 . 43 GLU H H 7.648 0.002 1 442 . 43 GLU HA H 5.137 0.003 1 443 . 43 GLU HB2 H 1.926 0.007 2 444 . 43 GLU HB3 H 2.199 0.004 2 445 . 43 GLU N N 122.312 0.040 1 446 . 43 GLU HG2 H 2.261 0.001 1 447 . 43 GLU HG3 H 2.261 0.001 1 448 . 44 PRO C C 176.563 0.000 1 449 . 44 PRO CA C 63.744 0.063 1 450 . 44 PRO CB C 32.963 0.071 1 451 . 44 PRO CD C 50.567 0.063 1 452 . 44 PRO CG C 27.692 0.007 1 453 . 44 PRO HA H 4.660 0.004 1 454 . 44 PRO HB2 H 1.623 0.009 2 455 . 44 PRO HB3 H 1.990 0.005 2 456 . 44 PRO HD2 H 4.065 0.004 2 457 . 44 PRO HD3 H 3.709 0.003 2 458 . 44 PRO HG2 H 2.142 0.004 1 459 . 44 PRO HG3 H 2.142 0.004 1 460 . 45 LEU C C 175.503 0.002 1 461 . 45 LEU CA C 54.964 0.062 1 462 . 45 LEU CB C 44.247 0.071 1 463 . 45 LEU CD1 C 24.187 0.148 2 464 . 45 LEU CD2 C 26.278 0.085 2 465 . 45 LEU CG C 27.493 0.056 1 466 . 45 LEU H H 9.067 0.003 1 467 . 45 LEU HA H 4.578 0.004 1 468 . 45 LEU HB2 H 2.044 0.003 2 469 . 45 LEU HB3 H 1.965 0.002 2 470 . 45 LEU HD1 H 0.960 0.008 2 471 . 45 LEU HD2 H 0.686 0.008 2 472 . 45 LEU HG H 1.689 0.006 1 473 . 45 LEU N N 126.532 0.049 1 474 . 46 GLU C C 175.745 0.054 1 475 . 46 GLU CA C 54.227 0.054 1 476 . 46 GLU CB C 33.034 0.089 1 477 . 46 GLU CG C 37.365 0.066 1 478 . 46 GLU H H 8.737 0.004 1 479 . 46 GLU HA H 5.883 0.005 1 480 . 46 GLU HB2 H 2.096 0.000 2 481 . 46 GLU HB3 H 1.894 0.000 2 482 . 46 GLU HG2 H 2.101 0.000 2 483 . 46 GLU HG3 H 1.960 0.000 2 484 . 46 GLU N N 127.598 0.070 1 485 . 47 PHE C C 171.626 0.006 1 486 . 47 PHE CA C 56.033 0.072 1 487 . 47 PHE CB C 40.380 0.071 1 488 . 47 PHE H H 9.005 0.003 1 489 . 47 PHE HA H 4.984 0.003 1 490 . 47 PHE HB2 H 3.016 0.005 2 491 . 47 PHE HB3 H 3.121 0.003 2 492 . 47 PHE N N 122.024 0.038 1 493 . 48 VAL C C 176.978 0.022 1 494 . 48 VAL CA C 61.280 0.058 1 495 . 48 VAL CB C 31.709 0.088 1 496 . 48 VAL CG1 C 21.229 0.029 2 497 . 48 VAL CG2 C 21.263 0.000 2 498 . 48 VAL H H 8.704 0.004 1 499 . 48 VAL HA H 4.309 0.006 1 500 . 48 VAL HB H 1.913 0.006 1 501 . 48 VAL HG1 H 0.718 0.011 2 502 . 48 VAL HG2 H 0.907 0.007 2 503 . 48 VAL N N 120.248 0.054 1 504 . 49 VAL C C 177.973 0.011 1 505 . 49 VAL CA C 66.040 0.045 1 506 . 49 VAL CB C 31.505 0.092 1 507 . 49 VAL CG1 C 22.321 0.000 2 508 . 49 VAL CG2 C 22.806 0.105 2 509 . 49 VAL H H 8.713 0.004 1 510 . 49 VAL HA H 3.539 0.006 1 511 . 49 VAL HB H 2.266 0.009 1 512 . 49 VAL HG1 H 0.907 0.000 2 513 . 49 VAL HG2 H 0.844 0.001 2 514 . 49 VAL N N 129.918 0.027 1 515 . 50 GLY C C 174.819 0.014 1 516 . 50 GLY CA C 45.569 0.047 1 517 . 50 GLY H H 9.157 0.003 1 518 . 50 GLY HA2 H 3.949 0.007 2 519 . 50 GLY HA3 H 4.442 0.005 2 520 . 50 GLY N N 118.762 0.028 1 521 . 51 GLU C C 177.928 0.005 1 522 . 51 GLU CA C 57.000 0.049 1 523 . 51 GLU CB C 29.944 0.073 1 524 . 51 GLU CG C 37.398 0.058 1 525 . 51 GLU H H 7.988 0.003 1 526 . 51 GLU HA H 4.434 0.006 1 527 . 51 GLU HB2 H 2.419 0.000 2 528 . 51 GLU HB3 H 2.156 0.000 2 529 . 51 GLU HG2 H 2.359 0.000 2 530 . 51 GLU HG3 H 2.215 0.003 2 531 . 51 GLU N N 119.271 0.043 1 532 . 52 GLY C C 175.432 0.007 1 533 . 52 GLY CA C 46.774 0.037 1 534 . 52 GLY H H 9.566 0.004 1 535 . 52 GLY N N 111.045 0.062 1 536 . 52 GLY HA2 H 3.923 0.000 1 537 . 52 GLY HA3 H 3.923 0.000 1 538 . 53 GLN C C 176.028 0.014 1 539 . 53 GLN CA C 57.382 0.065 1 540 . 53 GLN CB C 29.053 0.094 1 541 . 53 GLN CD C 180.127 0.023 1 542 . 53 GLN CG C 34.294 0.081 1 543 . 53 GLN H H 8.444 0.003 1 544 . 53 GLN HA H 4.110 0.007 1 545 . 53 GLN HE21 H 7.582 0.005 1 546 . 53 GLN HE22 H 6.929 0.003 1 547 . 53 GLN HG2 H 2.323 0.004 2 548 . 53 GLN HG3 H 2.468 0.008 2 549 . 53 GLN N N 118.754 0.037 1 550 . 53 GLN NE2 N 112.227 0.008 1 551 . 53 GLN HB2 H 2.110 0.009 1 552 . 53 GLN HB3 H 2.110 0.009 1 553 . 54 LEU C C 176.425 0.006 1 554 . 54 LEU CA C 52.373 0.066 1 555 . 54 LEU CB C 43.244 0.069 1 556 . 54 LEU CD1 C 24.595 0.061 2 557 . 54 LEU CD2 C 22.577 0.057 2 558 . 54 LEU CG C 27.404 0.045 1 559 . 54 LEU H H 8.070 0.006 1 560 . 54 LEU HA H 4.413 0.006 1 561 . 54 LEU HB2 H 1.312 0.008 2 562 . 54 LEU HB3 H 0.883 0.008 2 563 . 54 LEU HD1 H -0.554 0.008 2 564 . 54 LEU HD2 H 0.057 0.004 2 565 . 54 LEU HG H 0.860 0.007 1 566 . 54 LEU N N 119.244 0.057 1 567 . 55 ILE C C 177.703 0.009 1 568 . 55 ILE CA C 62.430 0.054 1 569 . 55 ILE CB C 38.011 0.059 1 570 . 55 ILE CD1 C 14.171 0.031 1 571 . 55 ILE CG1 C 25.492 0.020 1 572 . 55 ILE CG2 C 17.592 0.058 1 573 . 55 ILE H H 7.348 0.004 1 574 . 55 ILE HA H 3.877 0.005 1 575 . 55 ILE HB H 2.010 0.006 1 576 . 55 ILE HD1 H 0.721 0.011 1 577 . 55 ILE HG12 H 1.294 0.005 2 578 . 55 ILE HG13 H 1.064 0.004 2 579 . 55 ILE HG2 H 0.176 0.006 1 580 . 55 ILE N N 111.301 0.064 1 581 . 56 GLN C C 179.404 0.017 1 582 . 56 GLN CA C 59.619 0.041 1 583 . 56 GLN CB C 28.814 0.100 1 584 . 56 GLN CD C 179.626 0.020 1 585 . 56 GLN CG C 33.058 0.069 1 586 . 56 GLN H H 8.868 0.004 1 587 . 56 GLN HA H 4.002 0.009 1 588 . 56 GLN HE21 H 7.856 0.004 1 589 . 56 GLN HE22 H 6.867 0.005 1 590 . 56 GLN HG2 H 2.176 0.021 2 591 . 56 GLN HG3 H 2.474 0.007 2 592 . 56 GLN N N 125.070 0.061 1 593 . 56 GLN NE2 N 111.431 0.004 1 594 . 56 GLN HB2 H 1.897 0.012 1 595 . 56 GLN HB3 H 1.897 0.012 1 596 . 57 GLY C C 175.048 0.028 1 597 . 57 GLY CA C 46.773 0.046 1 598 . 57 GLY H H 9.597 0.005 1 599 . 57 GLY HA2 H 3.920 0.004 2 600 . 57 GLY HA3 H 3.683 0.004 2 601 . 57 GLY N N 101.426 0.084 1 602 . 58 PHE C C 176.020 0.017 1 603 . 58 PHE CA C 59.808 0.034 1 604 . 58 PHE CB C 40.377 0.041 1 605 . 58 PHE H H 7.433 0.003 1 606 . 58 PHE HA H 3.771 0.004 1 607 . 58 PHE HB2 H 2.021 0.007 2 608 . 58 PHE HB3 H 3.116 0.009 2 609 . 58 PHE N N 122.262 0.048 1 610 . 59 GLU C C 178.140 0.019 1 611 . 59 GLU CA C 61.206 0.055 1 612 . 59 GLU CB C 28.973 0.080 1 613 . 59 GLU CG C 37.651 0.072 1 614 . 59 GLU H H 7.313 0.003 1 615 . 59 GLU HA H 3.984 0.005 1 616 . 59 GLU HB2 H 2.153 0.005 2 617 . 59 GLU HB3 H 2.277 0.009 2 618 . 59 GLU HG2 H 2.001 0.010 2 619 . 59 GLU HG3 H 2.414 0.015 2 620 . 59 GLU N N 115.853 0.058 1 621 . 60 GLU C C 179.006 0.023 1 622 . 60 GLU CA C 58.218 0.057 1 623 . 60 GLU CB C 30.233 0.108 1 624 . 60 GLU CG C 36.864 0.139 1 625 . 60 GLU H H 8.139 0.004 1 626 . 60 GLU HA H 4.041 0.006 1 627 . 60 GLU HG2 H 2.275 0.007 2 628 . 60 GLU HG3 H 2.570 0.008 2 629 . 60 GLU N N 113.046 0.048 1 630 . 60 GLU HB2 H 1.999 0.010 1 631 . 60 GLU HB3 H 1.999 0.010 1 632 . 61 ALA C C 178.775 0.018 1 633 . 61 ALA CA C 54.486 0.087 1 634 . 61 ALA CB C 19.204 0.088 1 635 . 61 ALA H H 7.354 0.002 1 636 . 61 ALA HA H 4.125 0.004 1 637 . 61 ALA HB H 1.392 0.006 1 638 . 61 ALA N N 120.814 0.034 1 639 . 62 VAL C C 176.073 0.007 1 640 . 62 VAL CA C 62.277 0.055 1 641 . 62 VAL CB C 31.554 0.069 1 642 . 62 VAL CG1 C 19.648 0.079 2 643 . 62 VAL CG2 C 21.589 0.131 2 644 . 62 VAL H H 6.828 0.004 1 645 . 62 VAL HA H 4.303 0.008 1 646 . 62 VAL HB H 2.316 0.005 1 647 . 62 VAL HG1 H 1.099 0.000 2 648 . 62 VAL HG2 H 1.023 0.000 2 649 . 62 VAL N N 104.600 0.042 1 650 . 63 LEU C C 177.856 0.018 1 651 . 63 LEU CA C 56.740 0.035 1 652 . 63 LEU CB C 41.134 0.097 1 653 . 63 LEU CD1 C 23.466 0.084 2 654 . 63 LEU CD2 C 25.726 0.084 2 655 . 63 LEU CG C 41.217 0.000 1 656 . 63 LEU H H 6.862 0.002 1 657 . 63 LEU HA H 3.927 0.007 1 658 . 63 LEU HB2 H 1.564 0.007 2 659 . 63 LEU HB3 H 1.802 0.006 2 660 . 63 LEU HD1 H 0.895 0.008 2 661 . 63 LEU HD2 H 1.045 0.009 2 662 . 63 LEU HG H 1.935 0.004 1 663 . 63 LEU N N 116.935 0.018 1 664 . 64 ASP C C 175.698 0.003 1 665 . 64 ASP CA C 54.835 0.064 1 666 . 64 ASP CB C 39.930 0.068 1 667 . 64 ASP H H 8.043 0.004 1 668 . 64 ASP HA H 4.700 0.004 1 669 . 64 ASP HB2 H 2.817 0.004 2 670 . 64 ASP HB3 H 2.973 0.011 2 671 . 64 ASP N N 114.806 0.041 1 672 . 65 MET C C 174.450 0.012 1 673 . 65 MET CA C 56.621 0.090 1 674 . 65 MET CB C 36.245 0.056 1 675 . 65 MET CG C 32.654 0.073 1 676 . 65 MET H H 7.560 0.002 1 677 . 65 MET HA H 4.461 0.015 1 678 . 65 MET HB2 H 2.077 0.003 2 679 . 65 MET HB3 H 2.300 0.000 2 680 . 65 MET N N 118.537 0.032 1 681 . 65 MET HG2 H 2.568 0.004 1 682 . 65 MET HG3 H 2.568 0.004 1 683 . 66 GLU C C 176.579 0.032 1 684 . 66 GLU CA C 53.521 0.052 1 685 . 66 GLU CB C 32.115 0.092 1 686 . 66 GLU CG C 35.868 0.049 1 687 . 66 GLU H H 8.669 0.003 1 688 . 66 GLU HA H 4.698 0.005 1 689 . 66 GLU HB2 H 1.831 0.005 2 690 . 66 GLU HB3 H 2.092 0.008 2 691 . 66 GLU HG2 H 2.261 0.011 2 692 . 66 GLU HG3 H 2.457 0.005 2 693 . 66 GLU N N 118.936 0.064 1 694 . 67 VAL C C 176.832 0.022 1 695 . 67 VAL CA C 65.985 0.045 1 696 . 67 VAL CB C 31.366 0.086 1 697 . 67 VAL CG1 C 21.239 0.060 2 698 . 67 VAL CG2 C 23.261 0.104 2 699 . 67 VAL H H 8.865 0.004 1 700 . 67 VAL HA H 3.279 0.006 1 701 . 67 VAL HB H 1.965 0.006 1 702 . 67 VAL HG1 H 0.940 0.004 2 703 . 67 VAL HG2 H 1.039 0.007 2 704 . 67 VAL N N 120.992 0.030 1 705 . 68 GLY C C 174.376 0.026 1 706 . 68 GLY CA C 45.095 0.039 1 707 . 68 GLY H H 8.607 0.003 1 708 . 68 GLY HA2 H 4.528 0.006 2 709 . 68 GLY HA3 H 3.756 0.008 2 710 . 68 GLY N N 117.055 0.036 1 711 . 69 ASP C C 174.536 0.010 1 712 . 69 ASP CA C 54.839 0.072 1 713 . 69 ASP CB C 42.703 0.051 1 714 . 69 ASP H H 8.293 0.003 1 715 . 69 ASP HA H 4.668 0.004 1 716 . 69 ASP HB2 H 2.660 0.006 2 717 . 69 ASP HB3 H 3.142 0.009 2 718 . 69 ASP N N 121.680 0.037 1 719 . 70 GLU C C 175.306 0.006 1 720 . 70 GLU CA C 54.268 0.041 1 721 . 70 GLU CB C 34.160 0.082 1 722 . 70 GLU CG C 37.295 0.061 1 723 . 70 GLU H H 8.330 0.004 1 724 . 70 GLU HA H 5.637 0.004 1 725 . 70 GLU HB2 H 1.956 0.000 2 726 . 70 GLU HB3 H 1.853 0.007 2 727 . 70 GLU N N 118.807 0.029 1 728 . 70 GLU HG2 H 2.016 0.000 1 729 . 70 GLU HG3 H 2.016 0.000 1 730 . 71 LYS C C 174.306 0.001 1 731 . 71 LYS CA C 55.553 0.038 1 732 . 71 LYS CB C 37.519 0.083 1 733 . 71 LYS CD C 30.065 0.075 1 734 . 71 LYS CE C 41.710 0.000 1 735 . 71 LYS CG C 24.980 0.175 1 736 . 71 LYS H H 8.932 0.003 1 737 . 71 LYS HA H 4.769 0.005 1 738 . 71 LYS HB2 H 1.696 0.012 2 739 . 71 LYS HB3 H 1.868 0.007 2 740 . 71 LYS HD2 H 1.793 0.000 2 741 . 71 LYS HD3 H 1.655 0.002 2 742 . 71 LYS HG2 H 1.463 0.009 2 743 . 71 LYS HG3 H 1.345 0.012 2 744 . 71 LYS N N 126.019 0.045 1 745 . 71 LYS HE2 H 3.056 0.007 1 746 . 71 LYS HE3 H 3.056 0.007 1 747 . 72 THR C C 174.149 0.007 1 748 . 72 THR CA C 62.041 0.067 1 749 . 72 THR CB C 70.254 0.062 1 750 . 72 THR CG2 C 21.484 0.054 1 751 . 72 THR H H 8.762 0.005 1 752 . 72 THR HA H 5.730 0.005 1 753 . 72 THR HB H 3.937 0.004 1 754 . 72 THR HG2 H 1.069 0.007 1 755 . 72 THR N N 121.912 0.037 1 756 . 73 VAL C C 172.592 0.002 1 757 . 73 VAL CA C 59.041 0.045 1 758 . 73 VAL CB C 35.853 0.093 1 759 . 73 VAL CG1 C 20.367 0.171 1 760 . 73 VAL CG2 C 20.367 0.171 1 761 . 73 VAL H H 9.588 0.004 1 762 . 73 VAL HA H 4.715 0.006 1 763 . 73 VAL HB H 2.013 0.007 1 764 . 73 VAL N N 124.417 0.034 1 765 . 73 VAL HG1 H 0.939 0.004 1 766 . 73 VAL HG2 H 0.939 0.004 1 767 . 74 LYS C C 175.907 0.011 1 768 . 74 LYS CA C 55.579 0.054 1 769 . 74 LYS CB C 32.792 0.080 1 770 . 74 LYS CD C 29.403 0.103 1 771 . 74 LYS CE C 41.923 0.004 1 772 . 74 LYS CG C 25.408 0.078 1 773 . 74 LYS H H 8.651 0.004 1 774 . 74 LYS HA H 5.027 0.005 1 775 . 74 LYS HB2 H 1.730 0.003 2 776 . 74 LYS HB3 H 1.914 0.006 2 777 . 74 LYS HG2 H 1.195 0.008 2 778 . 74 LYS HG3 H 1.363 0.005 2 779 . 74 LYS N N 125.822 0.033 1 780 . 74 LYS HD2 H 1.722 0.002 1 781 . 74 LYS HD3 H 1.722 0.002 1 782 . 74 LYS HE2 H 2.925 0.005 1 783 . 74 LYS HE3 H 2.925 0.005 1 784 . 75 ILE C C 172.559 0.000 1 785 . 75 ILE CA C 57.872 0.041 1 786 . 75 ILE CB C 40.250 0.064 1 787 . 75 ILE CD1 C 13.162 0.075 1 788 . 75 ILE CG1 C 27.489 0.093 1 789 . 75 ILE CG2 C 19.233 0.071 1 790 . 75 ILE H H 9.936 0.002 1 791 . 75 ILE HA H 4.672 0.009 1 792 . 75 ILE HB H 1.919 0.006 1 793 . 75 ILE HD1 H 0.590 0.004 1 794 . 75 ILE HG12 H 0.994 0.010 2 795 . 75 ILE HG13 H 1.756 0.005 2 796 . 75 ILE HG2 H 0.933 0.003 1 797 . 75 ILE N N 130.051 0.056 1 798 . 76 PRO C C 177.893 0.017 1 799 . 76 PRO CA C 61.808 0.060 1 800 . 76 PRO CB C 32.839 0.062 1 801 . 76 PRO CD C 51.315 0.083 1 802 . 76 PRO CG C 27.478 0.039 1 803 . 76 PRO HA H 4.582 0.010 1 804 . 76 PRO HB2 H 2.414 0.005 2 805 . 76 PRO HB3 H 2.115 0.009 2 806 . 76 PRO HD2 H 3.905 0.007 2 807 . 76 PRO HD3 H 3.761 0.004 2 808 . 76 PRO HG2 H 1.915 0.010 1 809 . 76 PRO HG3 H 1.915 0.010 1 810 . 77 ALA C C 180.625 0.021 1 811 . 77 ALA CA C 56.191 0.063 1 812 . 77 ALA CB C 18.311 0.065 1 813 . 77 ALA H H 8.775 0.003 1 814 . 77 ALA HA H 4.146 0.005 1 815 . 77 ALA HB H 1.202 0.007 1 816 . 77 ALA N N 123.943 0.055 1 817 . 78 GLU C C 177.655 0.011 1 818 . 78 GLU CA C 59.707 0.025 1 819 . 78 GLU CB C 29.201 0.043 1 820 . 78 GLU CG C 36.391 0.000 1 821 . 78 GLU H H 9.320 0.004 1 822 . 78 GLU HA H 3.976 0.012 1 823 . 78 GLU N N 115.682 0.021 1 824 . 78 GLU HB2 H 2.045 0.011 1 825 . 78 GLU HB3 H 2.045 0.011 1 826 . 78 GLU HG2 H 2.300 0.002 1 827 . 78 GLU HG3 H 2.300 0.002 1 828 . 79 LYS C C 173.198 0.003 1 829 . 79 LYS CA C 55.215 0.072 1 830 . 79 LYS CB C 33.889 0.078 1 831 . 79 LYS CD C 29.823 0.153 1 832 . 79 LYS CE C 42.166 0.035 1 833 . 79 LYS CG C 25.593 0.145 1 834 . 79 LYS H H 8.073 0.001 1 835 . 79 LYS HA H 4.492 0.004 1 836 . 79 LYS HB2 H 1.606 0.004 2 837 . 79 LYS HB3 H 1.788 0.009 2 838 . 79 LYS HD2 H 1.638 0.000 2 839 . 79 LYS HD3 H 1.585 0.001 2 840 . 79 LYS HG2 H 1.480 0.004 2 841 . 79 LYS HG3 H 1.256 0.006 2 842 . 79 LYS N N 117.629 0.015 1 843 . 79 LYS HE2 H 2.955 0.009 1 844 . 79 LYS HE3 H 2.955 0.009 1 845 . 80 ALA C C 175.920 0.024 1 846 . 80 ALA CA C 50.665 0.058 1 847 . 80 ALA CB C 18.684 0.082 1 848 . 80 ALA H H 7.917 0.002 1 849 . 80 ALA HA H 4.558 0.012 1 850 . 80 ALA HB H 1.417 0.006 1 851 . 80 ALA N N 125.607 0.038 1 852 . 81 TYR C C 174.858 0.013 1 853 . 81 TYR CA C 60.000 0.036 1 854 . 81 TYR CB C 36.875 0.063 1 855 . 81 TYR H H 8.772 0.003 1 856 . 81 TYR HA H 4.258 0.006 1 857 . 81 TYR HB2 H 2.123 0.008 2 858 . 81 TYR HB3 H 2.812 0.008 2 859 . 81 TYR N N 121.282 0.029 1 860 . 82 GLY C C 172.996 0.028 1 861 . 82 GLY CA C 44.463 0.056 1 862 . 82 GLY H H 8.236 0.003 1 863 . 82 GLY HA2 H 3.637 0.007 2 864 . 82 GLY HA3 H 4.370 0.004 2 865 . 82 GLY N N 108.016 0.039 1 866 . 83 ASN C C 176.623 0.047 1 867 . 83 ASN CA C 53.022 0.040 1 868 . 83 ASN CB C 39.721 0.054 1 869 . 83 ASN CG C 175.937 0.013 1 870 . 83 ASN H H 8.672 0.005 1 871 . 83 ASN HA H 4.670 0.010 1 872 . 83 ASN HB2 H 2.637 0.006 2 873 . 83 ASN HB3 H 2.882 0.005 2 874 . 83 ASN HD21 H 7.636 0.003 1 875 . 83 ASN HD22 H 7.167 0.006 1 876 . 83 ASN N N 116.191 0.061 1 877 . 83 ASN ND2 N 112.610 0.018 1 878 . 84 ARG C C 175.715 0.007 1 879 . 84 ARG CA C 57.915 0.044 1 880 . 84 ARG CB C 30.723 0.066 1 881 . 84 ARG CD C 42.432 0.078 1 882 . 84 ARG CG C 28.783 0.085 1 883 . 84 ARG H H 9.028 0.004 1 884 . 84 ARG HA H 3.864 0.004 1 885 . 84 ARG HD2 H 3.277 0.002 2 886 . 84 ARG HD3 H 3.128 0.004 2 887 . 84 ARG HG2 H 1.339 0.001 2 888 . 84 ARG HG3 H 1.402 0.004 2 889 . 84 ARG N N 121.072 0.053 1 890 . 84 ARG HB2 H 1.603 0.014 1 891 . 84 ARG HB3 H 1.603 0.014 1 892 . 85 ASN C C 177.878 0.013 1 893 . 85 ASN CA C 51.604 0.069 1 894 . 85 ASN CB C 39.767 0.040 1 895 . 85 ASN CG C 177.170 0.022 1 896 . 85 ASN H H 9.289 0.003 1 897 . 85 ASN HA H 5.001 0.005 1 898 . 85 ASN HB2 H 2.854 0.013 2 899 . 85 ASN HB3 H 3.103 0.005 2 900 . 85 ASN HD21 H 7.820 0.003 1 901 . 85 ASN HD22 H 7.139 0.006 1 902 . 85 ASN N N 121.990 0.056 1 903 . 85 ASN ND2 N 110.921 0.036 1 904 . 86 GLU C C 177.683 0.012 1 905 . 86 GLU CA C 58.473 0.060 1 906 . 86 GLU CB C 28.655 0.089 1 907 . 86 GLU CG C 35.775 0.057 1 908 . 86 GLU H H 9.679 0.003 1 909 . 86 GLU HA H 4.187 0.008 1 910 . 86 GLU HB2 H 2.025 0.009 2 911 . 86 GLU HB3 H 2.284 0.002 2 912 . 86 GLU HG2 H 2.372 0.001 2 913 . 86 GLU HG3 H 2.462 0.009 2 914 . 86 GLU N N 128.041 0.026 1 915 . 87 MET C C 177.445 0.016 1 916 . 87 MET CA C 56.201 0.051 1 917 . 87 MET CB C 31.443 0.047 1 918 . 87 MET CG C 32.683 0.102 1 919 . 87 MET H H 8.416 0.002 1 920 . 87 MET HA H 4.583 0.006 1 921 . 87 MET HB2 H 2.136 0.002 2 922 . 87 MET HB3 H 2.233 0.009 2 923 . 87 MET HG2 H 2.651 0.007 2 924 . 87 MET HG3 H 2.804 0.007 2 925 . 87 MET N N 115.779 0.032 1 926 . 88 LEU C C 174.442 0.008 1 927 . 88 LEU CA C 54.144 0.047 1 928 . 88 LEU CB C 41.180 0.051 1 929 . 88 LEU CD1 C 22.072 0.129 2 930 . 88 LEU CD2 C 25.551 0.073 2 931 . 88 LEU CG C 26.982 0.103 1 932 . 88 LEU H H 7.452 0.003 1 933 . 88 LEU HA H 4.544 0.004 1 934 . 88 LEU HD1 H 0.808 0.007 2 935 . 88 LEU HD2 H 0.972 0.011 2 936 . 88 LEU HG H 1.512 0.011 1 937 . 88 LEU N N 118.822 0.038 1 938 . 88 LEU HB2 H 1.897 0.006 1 939 . 88 LEU HB3 H 1.897 0.006 1 940 . 89 ILE C C 176.211 0.002 1 941 . 89 ILE CA C 60.425 0.050 1 942 . 89 ILE CB C 38.694 0.079 1 943 . 89 ILE CD1 C 13.461 0.069 1 944 . 89 ILE CG1 C 27.791 0.100 1 945 . 89 ILE CG2 C 18.069 0.059 1 946 . 89 ILE H H 7.174 0.003 1 947 . 89 ILE HA H 5.247 0.004 1 948 . 89 ILE HB H 1.917 0.007 1 949 . 89 ILE HD1 H 0.877 0.005 1 950 . 89 ILE HG12 H 1.097 0.009 2 951 . 89 ILE HG13 H 1.499 0.010 2 952 . 89 ILE HG2 H 0.834 0.000 1 953 . 89 ILE N N 120.110 0.058 1 954 . 90 GLN C C 173.953 0.002 1 955 . 90 GLN CA C 54.429 0.057 1 956 . 90 GLN CB C 33.566 0.028 1 957 . 90 GLN CD C 179.375 0.016 1 958 . 90 GLN CG C 33.611 0.044 1 959 . 90 GLN H H 9.480 0.003 1 960 . 90 GLN HA H 4.836 0.008 1 961 . 90 GLN HE21 H 7.201 0.004 1 962 . 90 GLN HE22 H 6.677 0.007 1 963 . 90 GLN HG2 H 2.009 0.011 2 964 . 90 GLN HG3 H 2.264 0.015 2 965 . 90 GLN N N 126.787 0.035 1 966 . 90 GLN NE2 N 110.279 0.006 1 967 . 90 GLN HB2 H 2.392 0.007 1 968 . 90 GLN HB3 H 2.392 0.007 1 969 . 91 LYS C C 176.345 0.017 1 970 . 91 LYS CA C 55.487 0.062 1 971 . 91 LYS CB C 33.995 0.065 1 972 . 91 LYS CD C 29.335 0.087 1 973 . 91 LYS CE C 42.351 0.024 1 974 . 91 LYS CG C 25.439 0.108 1 975 . 91 LYS H H 8.695 0.003 1 976 . 91 LYS HA H 5.280 0.006 1 977 . 91 LYS HB2 H 1.748 0.004 2 978 . 91 LYS HB3 H 1.528 0.006 2 979 . 91 LYS HD2 H 1.621 0.000 2 980 . 91 LYS HD3 H 1.568 0.002 2 981 . 91 LYS HG2 H 1.481 0.000 2 982 . 91 LYS HG3 H 1.421 0.000 2 983 . 91 LYS N N 123.001 0.036 1 984 . 91 LYS HE2 H 2.899 0.004 1 985 . 91 LYS HE3 H 2.899 0.004 1 986 . 92 ILE C C 172.963 0.000 1 987 . 92 ILE CA C 57.511 0.083 1 988 . 92 ILE CB C 40.824 0.037 1 989 . 92 ILE CD1 C 13.447 0.022 1 990 . 92 ILE CG1 C 26.654 0.098 1 991 . 92 ILE CG2 C 17.444 0.066 1 992 . 92 ILE H H 9.373 0.003 1 993 . 92 ILE HA H 4.959 0.003 1 994 . 92 ILE HB H 2.042 0.007 1 995 . 92 ILE HD1 H 0.854 0.004 1 996 . 92 ILE HG12 H 1.561 0.007 2 997 . 92 ILE HG13 H 1.276 0.007 2 998 . 92 ILE HG2 H 1.026 0.008 1 999 . 92 ILE N N 123.672 0.042 1 1000 . 93 PRO C C 177.880 0.032 1 1001 . 93 PRO CA C 62.935 0.063 1 1002 . 93 PRO CB C 32.341 0.067 1 1003 . 93 PRO CD C 51.166 0.031 1 1004 . 93 PRO CG C 28.198 0.064 1 1005 . 93 PRO HA H 4.726 0.005 1 1006 . 93 PRO HB2 H 2.590 0.008 2 1007 . 93 PRO HB3 H 2.095 0.004 2 1008 . 93 PRO HD2 H 3.772 0.002 2 1009 . 93 PRO HD3 H 3.954 0.005 2 1010 . 93 PRO HG2 H 2.205 0.001 2 1011 . 93 PRO HG3 H 2.118 0.000 2 1012 . 94 ARG C C 178.527 0.010 1 1013 . 94 ARG CA C 58.681 0.048 1 1014 . 94 ARG CB C 29.893 0.069 1 1015 . 94 ARG CD C 43.026 0.064 1 1016 . 94 ARG CG C 27.793 0.111 1 1017 . 94 ARG H H 8.072 0.003 1 1018 . 94 ARG HA H 4.088 0.005 1 1019 . 94 ARG HB2 H 1.970 0.006 2 1020 . 94 ARG HB3 H 1.476 0.010 2 1021 . 94 ARG HD2 H 3.098 0.000 2 1022 . 94 ARG HD3 H 3.172 0.002 2 1023 . 94 ARG HG2 H 1.595 0.013 2 1024 . 94 ARG HG3 H 1.758 0.005 2 1025 . 94 ARG N N 123.879 0.041 1 1026 . 95 ASP C C 177.405 0.019 1 1027 . 95 ASP CA C 56.118 0.024 1 1028 . 95 ASP CB C 40.204 0.061 1 1029 . 95 ASP H H 8.786 0.005 1 1030 . 95 ASP HA H 4.498 0.007 1 1031 . 95 ASP N N 117.555 0.021 1 1032 . 95 ASP HB2 H 2.748 0.005 1 1033 . 95 ASP HB3 H 2.748 0.005 1 1034 . 96 ALA C C 178.912 0.005 1 1035 . 96 ALA CA C 54.212 0.044 1 1036 . 96 ALA CB C 18.438 0.085 1 1037 . 96 ALA H H 7.996 0.004 1 1038 . 96 ALA HA H 4.194 0.005 1 1039 . 96 ALA HB H 1.288 0.006 1 1040 . 96 ALA N N 122.425 0.013 1 1041 . 97 PHE C C 176.387 0.021 1 1042 . 97 PHE CA C 58.182 0.024 1 1043 . 97 PHE CB C 38.654 0.046 1 1044 . 97 PHE H H 7.823 0.004 1 1045 . 97 PHE HA H 4.407 0.009 1 1046 . 97 PHE HB2 H 3.310 0.011 2 1047 . 97 PHE HB3 H 2.944 0.004 2 1048 . 97 PHE N N 115.109 0.045 1 1049 . 98 LYS C C 177.670 0.009 1 1050 . 98 LYS CA C 59.198 0.037 1 1051 . 98 LYS CB C 32.670 0.081 1 1052 . 98 LYS CD C 29.258 0.110 1 1053 . 98 LYS CE C 42.085 0.071 1 1054 . 98 LYS CG C 24.955 0.106 1 1055 . 98 LYS H H 7.789 0.003 1 1056 . 98 LYS HA H 4.195 0.004 1 1057 . 98 LYS HB2 H 2.007 0.003 2 1058 . 98 LYS HB3 H 1.944 0.015 2 1059 . 98 LYS N N 122.502 0.020 1 1060 . 98 LYS HD2 H 1.767 0.008 1 1061 . 98 LYS HD3 H 1.767 0.008 1 1062 . 98 LYS HE2 H 3.044 0.004 1 1063 . 98 LYS HE3 H 3.044 0.004 1 1064 . 98 LYS HG2 H 1.535 0.005 1 1065 . 98 LYS HG3 H 1.535 0.005 1 1066 . 99 GLU C C 176.313 0.008 1 1067 . 99 GLU CA C 56.271 0.053 1 1068 . 99 GLU CB C 29.368 0.086 1 1069 . 99 GLU CG C 36.535 0.074 1 1070 . 99 GLU H H 8.326 0.004 1 1071 . 99 GLU HA H 4.392 0.007 1 1072 . 99 GLU HB2 H 2.261 0.005 2 1073 . 99 GLU HB3 H 1.878 0.005 2 1074 . 99 GLU N N 117.138 0.066 1 1075 . 99 GLU HG2 H 2.269 0.000 1 1076 . 99 GLU HG3 H 2.269 0.000 1 1077 . 100 ALA C C 177.412 0.013 1 1078 . 100 ALA CA C 52.243 0.060 1 1079 . 100 ALA CB C 19.566 0.078 1 1080 . 100 ALA H H 7.613 0.002 1 1081 . 100 ALA HA H 4.363 0.005 1 1082 . 100 ALA HB H 1.318 0.004 1 1083 . 100 ALA N N 123.005 0.031 1 1084 . 101 ASP C C 174.684 0.013 1 1085 . 101 ASP CA C 54.359 0.015 1 1086 . 101 ASP CB C 40.260 0.084 1 1087 . 101 ASP H H 8.541 0.004 1 1088 . 101 ASP HA H 4.615 0.005 1 1089 . 101 ASP HB2 H 2.872 0.000 2 1090 . 101 ASP HB3 H 2.802 0.000 2 1091 . 101 ASP N N 118.269 0.035 1 1092 . 102 PHE C C 173.358 0.005 1 1093 . 102 PHE CA C 55.537 0.113 1 1094 . 102 PHE CB C 40.900 0.040 1 1095 . 102 PHE H H 7.157 0.003 1 1096 . 102 PHE HA H 4.858 0.004 1 1097 . 102 PHE HB2 H 3.018 0.009 2 1098 . 102 PHE HB3 H 3.146 0.000 2 1099 . 102 PHE N N 114.855 0.053 1 1100 . 103 GLU C C 174.122 0.000 1 1101 . 103 GLU CA C 52.383 0.019 1 1102 . 103 GLU CB C 30.382 0.079 1 1103 . 103 GLU CG C 35.463 0.096 1 1104 . 103 GLU H H 8.406 0.003 1 1105 . 103 GLU HA H 4.739 0.001 1 1106 . 103 GLU HB2 H 1.861 0.004 2 1107 . 103 GLU HB3 H 1.948 0.001 2 1108 . 103 GLU N N 122.134 0.063 1 1109 . 103 GLU HG2 H 2.221 0.001 1 1110 . 103 GLU HG3 H 2.221 0.001 1 1111 . 104 PRO C C 174.348 0.000 1 1112 . 104 PRO CA C 62.790 0.040 1 1113 . 104 PRO CB C 32.176 0.067 1 1114 . 104 PRO CD C 49.814 0.051 1 1115 . 104 PRO CG C 27.111 0.079 1 1116 . 104 PRO HA H 4.104 0.006 1 1117 . 104 PRO HB2 H 1.346 0.002 2 1118 . 104 PRO HB3 H 1.553 0.009 2 1119 . 104 PRO HD2 H 3.274 0.006 2 1120 . 104 PRO HD3 H 3.742 0.008 2 1121 . 104 PRO HG2 H 1.286 0.000 2 1122 . 104 PRO HG3 H 1.830 0.008 2 1123 . 105 GLU C C 174.449 0.003 1 1124 . 105 GLU CA C 54.547 0.051 1 1125 . 105 GLU CB C 34.014 0.065 1 1126 . 105 GLU CG C 36.049 0.000 1 1127 . 105 GLU H H 7.143 0.002 1 1128 . 105 GLU HA H 4.514 0.004 1 1129 . 105 GLU HB2 H 1.842 0.007 2 1130 . 105 GLU HB3 H 2.000 0.011 2 1131 . 105 GLU N N 119.747 0.046 1 1132 . 105 GLU HG2 H 2.263 0.007 1 1133 . 105 GLU HG3 H 2.263 0.007 1 1134 . 106 GLU C C 177.406 0.007 1 1135 . 106 GLU CA C 58.514 0.058 1 1136 . 106 GLU CB C 29.211 0.119 1 1137 . 106 GLU CG C 36.967 0.054 1 1138 . 106 GLU H H 8.976 0.001 1 1139 . 106 GLU HA H 3.661 0.004 1 1140 . 106 GLU HG2 H 2.107 0.004 2 1141 . 106 GLU HG3 H 2.261 0.007 2 1142 . 106 GLU N N 122.202 0.017 1 1143 . 106 GLU HB2 H 1.925 0.003 1 1144 . 106 GLU HB3 H 1.925 0.003 1 1145 . 107 GLY C C 174.303 0.024 1 1146 . 107 GLY CA C 44.779 0.041 1 1147 . 107 GLY H H 9.365 0.003 1 1148 . 107 GLY HA2 H 3.537 0.008 2 1149 . 107 GLY HA3 H 4.391 0.011 2 1150 . 107 GLY N N 113.271 0.047 1 1151 . 108 MET C C 174.248 0.001 1 1152 . 108 MET CA C 56.780 0.064 1 1153 . 108 MET CB C 35.325 0.070 1 1154 . 108 MET CG C 32.539 0.056 1 1155 . 108 MET H H 7.596 0.003 1 1156 . 108 MET HA H 4.236 0.003 1 1157 . 108 MET HB2 H 2.038 0.002 2 1158 . 108 MET HB3 H 2.095 0.003 2 1159 . 108 MET HG2 H 2.415 0.011 2 1160 . 108 MET HG3 H 2.600 0.006 2 1161 . 108 MET N N 120.449 0.045 1 1162 . 109 VAL C C 176.697 0.003 1 1163 . 109 VAL CA C 61.648 0.035 1 1164 . 109 VAL CB C 32.660 0.094 1 1165 . 109 VAL CG1 C 20.881 0.000 2 1166 . 109 VAL CG2 C 21.215 0.035 2 1167 . 109 VAL H H 8.254 0.003 1 1168 . 109 VAL HA H 4.876 0.006 1 1169 . 109 VAL HB H 1.847 0.004 1 1170 . 109 VAL HG1 H 0.793 0.004 2 1171 . 109 VAL HG2 H 0.940 0.000 2 1172 . 109 VAL N N 123.751 0.020 1 1173 . 110 ILE C C 173.851 0.013 1 1174 . 110 ILE CA C 58.256 0.126 1 1175 . 110 ILE CB C 41.924 0.056 1 1176 . 110 ILE CD1 C 14.638 0.049 1 1177 . 110 ILE CG1 C 25.760 0.102 1 1178 . 110 ILE CG2 C 19.071 0.045 1 1179 . 110 ILE H H 9.041 0.003 1 1180 . 110 ILE HA H 4.681 0.006 1 1181 . 110 ILE HB H 1.916 0.004 1 1182 . 110 ILE HD1 H 0.938 0.001 1 1183 . 110 ILE HG12 H 0.941 0.001 2 1184 . 110 ILE HG13 H 1.271 0.010 2 1185 . 110 ILE HG2 H 0.743 0.002 1 1186 . 110 ILE N N 122.352 0.052 1 1187 . 111 LEU C C 176.328 0.008 1 1188 . 111 LEU CA C 53.791 0.063 1 1189 . 111 LEU CB C 43.235 0.080 1 1190 . 111 LEU CD1 C 23.483 0.052 2 1191 . 111 LEU CD2 C 24.861 0.140 2 1192 . 111 LEU CG C 27.117 0.082 1 1193 . 111 LEU H H 8.248 0.009 1 1194 . 111 LEU HA H 4.732 0.006 1 1195 . 111 LEU HB2 H 1.144 0.006 2 1196 . 111 LEU HB3 H 1.699 0.007 2 1197 . 111 LEU HD1 H 0.686 0.007 2 1198 . 111 LEU HD2 H 0.819 0.011 2 1199 . 111 LEU HG H 1.498 0.013 1 1200 . 111 LEU N N 120.394 0.066 1 1201 . 112 ALA C C 176.196 0.001 1 1202 . 112 ALA CA C 51.101 0.049 1 1203 . 112 ALA CB C 19.731 0.073 1 1204 . 112 ALA H H 9.146 0.004 1 1205 . 112 ALA HA H 4.750 0.004 1 1206 . 112 ALA HB H 1.442 0.005 1 1207 . 112 ALA N N 129.084 0.078 1 1208 . 113 GLU C C 176.836 0.007 1 1209 . 113 GLU CA C 56.899 0.043 1 1210 . 113 GLU CB C 27.529 0.074 1 1211 . 113 GLU CG C 36.382 0.051 1 1212 . 113 GLU H H 9.214 0.003 1 1213 . 113 GLU HA H 3.891 0.005 1 1214 . 113 GLU HB2 H 2.139 0.016 2 1215 . 113 GLU HB3 H 2.243 0.004 2 1216 . 113 GLU HG2 H 2.315 0.002 2 1217 . 113 GLU HG3 H 2.231 0.000 2 1218 . 113 GLU N N 122.981 0.038 1 1219 . 114 GLY C C 173.535 0.015 1 1220 . 114 GLY CA C 45.374 0.075 1 1221 . 114 GLY H H 8.285 0.007 1 1222 . 114 GLY HA2 H 3.551 0.006 2 1223 . 114 GLY HA3 H 4.274 0.003 2 1224 . 114 GLY N N 101.914 0.038 1 1225 . 115 ILE C C 173.734 0.000 1 1226 . 115 ILE CA C 57.931 0.029 1 1227 . 115 ILE CB C 40.188 0.055 1 1228 . 115 ILE CD1 C 12.506 0.038 1 1229 . 115 ILE CG1 C 26.373 0.086 1 1230 . 115 ILE CG2 C 18.042 0.062 1 1231 . 115 ILE H H 7.851 0.001 1 1232 . 115 ILE HA H 4.840 0.006 1 1233 . 115 ILE HB H 2.267 0.005 1 1234 . 115 ILE HD1 H 0.902 0.002 1 1235 . 115 ILE HG12 H 1.666 0.006 2 1236 . 115 ILE HG13 H 1.297 0.000 2 1237 . 115 ILE HG2 H 1.232 0.000 1 1238 . 115 ILE N N 121.790 0.045 1 1239 . 116 PRO C C 175.861 0.000 1 1240 . 116 PRO CA C 62.993 0.050 1 1241 . 116 PRO CB C 32.067 0.076 1 1242 . 116 PRO CD C 51.074 0.032 1 1243 . 116 PRO CG C 27.702 0.101 1 1244 . 116 PRO HA H 5.006 0.003 1 1245 . 116 PRO HB2 H 1.825 0.000 2 1246 . 116 PRO HB3 H 2.025 0.000 2 1247 . 116 PRO HD2 H 3.838 0.000 2 1248 . 116 PRO HD3 H 3.826 0.000 2 1249 . 116 PRO HG2 H 1.919 0.000 2 1250 . 116 PRO HG3 H 2.150 0.000 2 1251 . 117 ALA C C 175.674 0.003 1 1252 . 117 ALA CA C 50.612 0.041 1 1253 . 117 ALA CB C 22.361 0.084 1 1254 . 117 ALA H H 9.055 0.004 1 1255 . 117 ALA HA H 4.465 0.004 1 1256 . 117 ALA HB H 0.350 0.006 1 1257 . 117 ALA N N 124.439 0.044 1 1258 . 118 THR C C 174.889 0.007 1 1259 . 118 THR CA C 61.675 0.026 1 1260 . 118 THR CB C 70.321 0.074 1 1261 . 118 THR CG2 C 21.287 0.000 1 1262 . 118 THR H H 8.097 0.004 1 1263 . 118 THR HA H 4.876 0.012 1 1264 . 118 THR HB H 3.870 0.004 1 1265 . 118 THR HG2 H 0.997 0.005 1 1266 . 118 THR N N 115.693 0.024 1 1267 . 119 ILE C C 176.695 0.009 1 1268 . 119 ILE CA C 61.792 0.064 1 1269 . 119 ILE CB C 36.720 0.082 1 1270 . 119 ILE CD1 C 14.058 0.028 1 1271 . 119 ILE CG1 C 27.224 0.126 1 1272 . 119 ILE CG2 C 18.947 0.062 1 1273 . 119 ILE H H 9.087 0.002 1 1274 . 119 ILE HA H 4.600 0.005 1 1275 . 119 ILE HB H 2.120 0.007 1 1276 . 119 ILE HD1 H 0.826 0.001 1 1277 . 119 ILE HG12 H 1.698 0.007 2 1278 . 119 ILE HG13 H 0.818 0.004 2 1279 . 119 ILE HG2 H 0.628 0.007 1 1280 . 119 ILE N N 127.066 0.052 1 1281 . 120 THR C C 175.293 0.014 1 1282 . 120 THR CA C 61.962 0.040 1 1283 . 120 THR CB C 68.886 0.074 1 1284 . 120 THR CG2 C 23.392 0.045 1 1285 . 120 THR H H 8.798 0.005 1 1286 . 120 THR HA H 4.631 0.009 1 1287 . 120 THR HB H 4.301 0.006 1 1288 . 120 THR HG2 H 1.190 0.004 1 1289 . 120 THR N N 120.573 0.039 1 1290 . 121 GLU C C 173.771 0.012 1 1291 . 121 GLU CA C 56.868 0.052 1 1292 . 121 GLU CB C 32.998 0.078 1 1293 . 121 GLU CG C 37.016 0.082 1 1294 . 121 GLU H H 7.374 0.002 1 1295 . 121 GLU HA H 4.588 0.007 1 1296 . 121 GLU HB2 H 1.911 0.007 2 1297 . 121 GLU HB3 H 2.147 0.000 2 1298 . 121 GLU HG2 H 2.307 0.008 2 1299 . 121 GLU HG3 H 2.159 0.000 2 1300 . 121 GLU N N 120.695 0.051 1 1301 . 122 VAL C C 175.163 0.008 1 1302 . 122 VAL CA C 62.602 0.029 1 1303 . 122 VAL CB C 34.515 0.087 1 1304 . 122 VAL CG1 C 22.346 0.020 2 1305 . 122 VAL CG2 C 21.797 0.000 2 1306 . 122 VAL H H 9.128 0.003 1 1307 . 122 VAL HA H 4.537 0.004 1 1308 . 122 VAL HB H 2.010 0.004 1 1309 . 122 VAL HG1 H 0.735 0.009 2 1310 . 122 VAL HG2 H 0.870 0.010 2 1311 . 122 VAL N N 126.160 0.018 1 1312 . 123 THR C C 174.436 0.017 1 1313 . 123 THR CA C 59.263 0.055 1 1314 . 123 THR CB C 71.745 0.036 1 1315 . 123 THR CG2 C 21.710 0.028 1 1316 . 123 THR H H 8.852 0.003 1 1317 . 123 THR HA H 4.967 0.004 1 1318 . 123 THR HB H 4.807 0.007 1 1319 . 123 THR HG2 H 1.264 0.006 1 1320 . 123 THR N N 118.910 0.026 1 1321 . 124 ASP C C 176.602 0.003 1 1322 . 124 ASP CA C 57.190 0.037 1 1323 . 124 ASP CB C 40.462 0.057 1 1324 . 124 ASP H H 8.663 0.004 1 1325 . 124 ASP HA H 4.352 0.005 1 1326 . 124 ASP HB2 H 2.727 0.005 2 1327 . 124 ASP HB3 H 2.617 0.005 2 1328 . 124 ASP N N 116.921 0.041 1 1329 . 125 ASN C C 176.367 0.000 1 1330 . 125 ASN CA C 53.747 0.039 1 1331 . 125 ASN CB C 41.375 0.047 1 1332 . 125 ASN CG C 176.495 0.025 1 1333 . 125 ASN H H 8.223 0.002 1 1334 . 125 ASN HA H 5.078 0.007 1 1335 . 125 ASN HB2 H 2.749 0.008 2 1336 . 125 ASN HB3 H 2.874 0.007 2 1337 . 125 ASN HD21 H 7.664 0.004 1 1338 . 125 ASN HD22 H 7.011 0.005 1 1339 . 125 ASN N N 111.477 0.037 1 1340 . 125 ASN ND2 N 113.320 0.007 1 1341 . 126 GLU C C 173.542 0.010 1 1342 . 126 GLU CA C 56.046 0.059 1 1343 . 126 GLU CB C 35.340 0.075 1 1344 . 126 GLU CG C 36.871 0.033 1 1345 . 126 GLU H H 8.236 0.003 1 1346 . 126 GLU HA H 5.148 0.007 1 1347 . 126 GLU N N 122.118 0.032 1 1348 . 126 GLU HB2 H 1.896 0.005 1 1349 . 126 GLU HB3 H 1.896 0.005 1 1350 . 126 GLU HG2 H 2.079 0.006 1 1351 . 126 GLU HG3 H 2.079 0.006 1 1352 . 127 VAL C C 174.331 0.006 1 1353 . 127 VAL CA C 60.920 0.034 1 1354 . 127 VAL CB C 35.099 0.074 1 1355 . 127 VAL CG1 C 22.273 0.071 2 1356 . 127 VAL CG2 C 22.339 0.108 2 1357 . 127 VAL H H 9.478 0.003 1 1358 . 127 VAL HA H 4.711 0.007 1 1359 . 127 VAL HB H 2.028 0.003 1 1360 . 127 VAL HG1 H 0.875 0.000 2 1361 . 127 VAL HG2 H 0.913 0.000 2 1362 . 127 VAL N N 123.234 0.041 1 1363 . 128 THR C C 172.827 0.006 1 1364 . 128 THR CA C 62.859 0.058 1 1365 . 128 THR CB C 69.153 0.119 1 1366 . 128 THR CG2 C 22.653 0.048 1 1367 . 128 THR H H 9.046 0.002 1 1368 . 128 THR HA H 4.938 0.007 1 1369 . 128 THR HB H 4.093 0.005 1 1370 . 128 THR HG2 H 1.058 0.006 1 1371 . 128 THR N N 123.739 0.041 1 1372 . 129 LEU C C 174.381 0.024 1 1373 . 129 LEU CA C 53.186 0.049 1 1374 . 129 LEU CB C 45.077 0.078 1 1375 . 129 LEU CD1 C 25.430 0.049 2 1376 . 129 LEU CD2 C 26.222 0.076 2 1377 . 129 LEU CG C 27.434 0.111 1 1378 . 129 LEU H H 9.372 0.003 1 1379 . 129 LEU HA H 4.855 0.002 1 1380 . 129 LEU HB2 H 0.859 0.001 2 1381 . 129 LEU HB3 H 1.784 0.008 2 1382 . 129 LEU HD1 H 0.720 0.003 2 1383 . 129 LEU HD2 H 0.872 0.000 2 1384 . 129 LEU HG H 1.618 0.008 1 1385 . 129 LEU N N 127.320 0.046 1 1386 . 130 ASP C C 177.728 0.017 1 1387 . 130 ASP CA C 52.693 0.041 1 1388 . 130 ASP CB C 43.628 0.053 1 1389 . 130 ASP H H 9.122 0.002 1 1390 . 130 ASP HA H 5.283 0.005 1 1391 . 130 ASP HB2 H 2.443 0.010 2 1392 . 130 ASP HB3 H 3.014 0.003 2 1393 . 130 ASP N N 120.249 0.049 1 1394 . 131 PHE C C 177.063 0.025 1 1395 . 131 PHE CA C 58.887 0.041 1 1396 . 131 PHE CB C 39.174 0.064 1 1397 . 131 PHE H H 9.095 0.003 1 1398 . 131 PHE HA H 4.698 0.010 1 1399 . 131 PHE HB2 H 3.226 0.006 2 1400 . 131 PHE HB3 H 3.510 0.004 2 1401 . 131 PHE N N 124.087 0.047 1 1402 . 132 ASN C C 175.405 0.044 1 1403 . 132 ASN CA C 55.440 0.032 1 1404 . 132 ASN CB C 39.837 0.075 1 1405 . 132 ASN CG C 178.169 0.014 1 1406 . 132 ASN H H 9.122 0.001 1 1407 . 132 ASN HA H 4.418 0.011 1 1408 . 132 ASN HB2 H 3.177 0.006 2 1409 . 132 ASN HB3 H 2.384 0.005 2 1410 . 132 ASN HD21 H 9.618 0.004 1 1411 . 132 ASN HD22 H 7.135 0.009 1 1412 . 132 ASN N N 120.398 0.029 1 1413 . 132 ASN ND2 N 118.692 0.028 1 1414 . 133 HIS C C 177.547 0.033 1 1415 . 133 HIS CA C 59.003 0.068 1 1416 . 133 HIS CB C 31.350 0.071 1 1417 . 133 HIS H H 9.044 0.003 1 1418 . 133 HIS HA H 4.132 0.005 1 1419 . 133 HIS HB2 H 3.351 0.011 2 1420 . 133 HIS HB3 H 2.764 0.005 2 1421 . 133 HIS N N 123.610 0.047 1 1422 . 134 GLU C C 177.615 0.063 1 1423 . 134 GLU CA C 59.474 0.043 1 1424 . 134 GLU CB C 29.491 0.136 1 1425 . 134 GLU CG C 35.608 0.080 1 1426 . 134 GLU H H 8.643 0.002 1 1427 . 134 GLU HA H 4.026 0.006 1 1428 . 134 GLU HB2 H 1.938 0.000 2 1429 . 134 GLU HB3 H 1.793 0.008 2 1430 . 134 GLU HG2 H 2.002 0.000 2 1431 . 134 GLU HG3 H 2.098 0.001 2 1432 . 134 GLU N N 130.217 0.022 1 1433 . 135 LEU C C 178.262 0.004 1 1434 . 135 LEU CA C 53.697 0.082 1 1435 . 135 LEU CB C 41.136 0.080 1 1436 . 135 LEU CD1 C 22.365 0.036 2 1437 . 135 LEU CD2 C 25.809 0.075 2 1438 . 135 LEU CG C 26.892 0.029 1 1439 . 135 LEU H H 11.594 0.006 1 1440 . 135 LEU HA H 4.366 0.007 1 1441 . 135 LEU HB2 H 1.366 0.000 2 1442 . 135 LEU HB3 H 1.475 0.012 2 1443 . 135 LEU HD1 H 0.382 0.012 2 1444 . 135 LEU HD2 H 0.221 0.005 2 1445 . 135 LEU HG H 1.313 0.004 1 1446 . 135 LEU N N 121.353 0.044 1 1447 . 136 ALA C C 179.292 0.031 1 1448 . 136 ALA CA C 53.805 0.066 1 1449 . 136 ALA CB C 18.644 0.070 1 1450 . 136 ALA H H 8.159 0.002 1 1451 . 136 ALA HA H 4.154 0.004 1 1452 . 136 ALA HB H 1.384 0.010 1 1453 . 136 ALA N N 124.909 0.046 1 1454 . 137 GLY C C 173.376 0.031 1 1455 . 137 GLY CA C 45.654 0.041 1 1456 . 137 GLY H H 9.711 0.003 1 1457 . 137 GLY HA2 H 4.184 0.008 2 1458 . 137 GLY HA3 H 3.920 0.004 2 1459 . 137 GLY N N 108.985 0.036 1 1460 . 138 LYS C C 174.533 0.020 1 1461 . 138 LYS CA C 55.291 0.054 1 1462 . 138 LYS CB C 33.728 0.077 1 1463 . 138 LYS CD C 29.425 0.072 1 1464 . 138 LYS CG C 25.216 0.012 1 1465 . 138 LYS H H 7.515 0.002 1 1466 . 138 LYS HA H 4.646 0.008 1 1467 . 138 LYS HB2 H 1.848 0.011 2 1468 . 138 LYS HB3 H 1.763 0.000 2 1469 . 138 LYS N N 119.052 0.035 1 1470 . 138 LYS HD2 H 1.727 0.000 1 1471 . 138 LYS HD3 H 1.727 0.000 1 1472 . 138 LYS HG2 H 1.312 0.005 1 1473 . 138 LYS HG3 H 1.312 0.005 1 1474 . 139 ASP C C 175.508 0.026 1 1475 . 139 ASP CA C 53.712 0.055 1 1476 . 139 ASP CB C 40.745 0.063 1 1477 . 139 ASP H H 8.534 0.004 1 1478 . 139 ASP HA H 4.986 0.003 1 1479 . 139 ASP HB2 H 2.517 0.004 2 1480 . 139 ASP HB3 H 2.630 0.011 2 1481 . 139 ASP N N 124.226 0.059 1 1482 . 140 LEU C C 175.891 0.019 1 1483 . 140 LEU CA C 53.416 0.058 1 1484 . 140 LEU CB C 46.404 0.075 1 1485 . 140 LEU CD1 C 23.295 0.110 2 1486 . 140 LEU CD2 C 27.360 0.031 2 1487 . 140 LEU CG C 27.408 0.002 1 1488 . 140 LEU H H 8.671 0.002 1 1489 . 140 LEU HA H 5.171 0.005 1 1490 . 140 LEU HB2 H 1.703 0.009 2 1491 . 140 LEU HB3 H 1.878 0.003 2 1492 . 140 LEU HD1 H 0.765 0.008 2 1493 . 140 LEU HD2 H 1.301 0.006 2 1494 . 140 LEU HG H 1.977 0.003 1 1495 . 140 LEU N N 120.332 0.030 1 1496 . 141 VAL C C 175.819 0.000 1 1497 . 141 VAL CA C 61.718 0.050 1 1498 . 141 VAL CB C 33.459 0.117 1 1499 . 141 VAL CG1 C 20.977 0.000 2 1500 . 141 VAL CG2 C 21.288 0.000 2 1501 . 141 VAL H H 9.230 0.002 1 1502 . 141 VAL HA H 4.985 0.005 1 1503 . 141 VAL HB H 1.855 0.004 1 1504 . 141 VAL HG1 H 0.850 0.000 2 1505 . 141 VAL HG2 H 0.799 0.000 2 1506 . 141 VAL N N 122.807 0.051 1 1507 . 142 PHE C C 175.590 0.020 1 1508 . 142 PHE CA C 56.225 0.063 1 1509 . 142 PHE CB C 43.528 0.052 1 1510 . 142 PHE H H 9.403 0.004 1 1511 . 142 PHE HA H 5.973 0.004 1 1512 . 142 PHE HB2 H 2.778 0.000 2 1513 . 142 PHE HB3 H 2.747 0.000 2 1514 . 142 PHE N N 125.960 0.033 1 1515 . 143 THR C C 174.232 0.015 1 1516 . 143 THR CA C 62.602 0.032 1 1517 . 143 THR CB C 70.749 0.092 1 1518 . 143 THR CG2 C 21.777 0.033 1 1519 . 143 THR H H 9.303 0.003 1 1520 . 143 THR HA H 5.387 0.009 1 1521 . 143 THR HB H 3.821 0.009 1 1522 . 143 THR HG2 H 1.163 0.004 1 1523 . 143 THR N N 119.954 0.037 1 1524 . 144 ILE C C 173.361 0.008 1 1525 . 144 ILE CA C 60.876 0.054 1 1526 . 144 ILE CB C 42.675 0.096 1 1527 . 144 ILE CD1 C 13.614 0.084 1 1528 . 144 ILE CG1 C 27.732 0.068 1 1529 . 144 ILE CG2 C 17.820 0.063 1 1530 . 144 ILE H H 9.374 0.003 1 1531 . 144 ILE HA H 4.765 0.012 1 1532 . 144 ILE HB H 1.421 0.003 1 1533 . 144 ILE HD1 H 0.052 0.004 1 1534 . 144 ILE HG12 H 1.436 0.000 2 1535 . 144 ILE HG13 H 0.549 0.007 2 1536 . 144 ILE HG2 H 0.717 0.006 1 1537 . 144 ILE N N 127.454 0.010 1 1538 . 145 LYS C C 176.420 0.039 1 1539 . 145 LYS CA C 54.130 0.056 1 1540 . 145 LYS CB C 36.627 0.079 1 1541 . 145 LYS CD C 29.627 0.074 1 1542 . 145 LYS CE C 42.163 0.055 1 1543 . 145 LYS CG C 25.236 0.154 1 1544 . 145 LYS H H 9.094 0.003 1 1545 . 145 LYS HA H 5.555 0.007 1 1546 . 145 LYS HB2 H 1.715 0.002 2 1547 . 145 LYS HB3 H 1.827 0.006 2 1548 . 145 LYS N N 126.819 0.014 1 1549 . 145 LYS HD2 H 1.657 0.006 1 1550 . 145 LYS HD3 H 1.657 0.006 1 1551 . 145 LYS HE2 H 2.900 0.012 1 1552 . 145 LYS HE3 H 2.900 0.012 1 1553 . 145 LYS HG2 H 1.206 0.008 1 1554 . 145 LYS HG3 H 1.206 0.008 1 1555 . 146 ILE C C 176.046 0.020 1 1556 . 146 ILE CA C 60.731 0.082 1 1557 . 146 ILE CB C 35.595 0.078 1 1558 . 146 ILE CD1 C 11.715 0.019 1 1559 . 146 ILE CG1 C 27.348 0.054 1 1560 . 146 ILE CG2 C 18.004 0.063 1 1561 . 146 ILE H H 8.333 0.003 1 1562 . 146 ILE HA H 4.326 0.006 1 1563 . 146 ILE HB H 2.428 0.006 1 1564 . 146 ILE HD1 H 0.880 0.001 1 1565 . 146 ILE HG12 H 1.440 0.000 2 1566 . 146 ILE HG13 H 1.518 0.000 2 1567 . 146 ILE HG2 H 0.792 0.008 1 1568 . 146 ILE N N 123.682 0.038 1 1569 . 147 ILE C C 176.062 0.006 1 1570 . 147 ILE CA C 61.543 0.040 1 1571 . 147 ILE CB C 37.788 0.082 1 1572 . 147 ILE CD1 C 10.634 0.017 1 1573 . 147 ILE CG1 C 27.304 0.000 1 1574 . 147 ILE CG2 C 17.233 0.062 1 1575 . 147 ILE H H 9.152 0.004 1 1576 . 147 ILE HA H 4.178 0.004 1 1577 . 147 ILE HB H 1.767 0.008 1 1578 . 147 ILE HD1 H 0.824 0.005 1 1579 . 147 ILE HG12 H 1.386 0.010 2 1580 . 147 ILE HG13 H 1.547 0.011 2 1581 . 147 ILE HG2 H 0.984 0.007 1 1582 . 147 ILE N N 130.458 0.031 1 1583 . 148 GLU C C 173.905 0.024 1 1584 . 148 GLU CA C 55.821 0.044 1 1585 . 148 GLU CB C 34.174 0.048 1 1586 . 148 GLU CG C 35.977 0.055 1 1587 . 148 GLU H H 7.650 0.003 1 1588 . 148 GLU HA H 4.585 0.006 1 1589 . 148 GLU HG2 H 2.155 0.005 2 1590 . 148 GLU HG3 H 2.046 0.000 2 1591 . 148 GLU N N 114.534 0.032 1 1592 . 148 GLU HB2 H 2.038 0.000 1 1593 . 148 GLU HB3 H 2.038 0.000 1 1594 . 149 VAL C C 175.478 0.033 1 1595 . 149 VAL CA C 62.435 0.073 1 1596 . 149 VAL CB C 33.084 0.070 1 1597 . 149 VAL CG1 C 21.270 0.000 2 1598 . 149 VAL CG2 C 21.291 0.023 2 1599 . 149 VAL H H 8.535 0.003 1 1600 . 149 VAL HA H 4.437 0.005 1 1601 . 149 VAL HB H 1.931 0.006 1 1602 . 149 VAL HG1 H 0.901 0.000 2 1603 . 149 VAL HG2 H 0.867 0.001 2 1604 . 149 VAL N N 123.482 0.046 1 1605 . 150 VAL C C 174.924 0.028 1 1606 . 150 VAL CA C 62.962 0.059 1 1607 . 150 VAL CB C 32.330 0.065 1 1608 . 150 VAL CG1 C 21.333 0.058 2 1609 . 150 VAL CG2 C 21.046 0.000 2 1610 . 150 VAL H H 8.887 0.004 1 1611 . 150 VAL HA H 4.046 0.005 1 1612 . 150 VAL HB H 1.866 0.006 1 1613 . 150 VAL HG1 H 0.964 0.004 2 1614 . 150 VAL HG2 H 0.845 0.007 2 1615 . 150 VAL N N 129.284 0.022 1 1616 . 151 GLU CA C 58.117 0.040 1 1617 . 151 GLU CB C 31.404 0.072 1 1618 . 151 GLU CG C 36.854 0.000 1 1619 . 151 GLU H H 8.099 0.003 1 1620 . 151 GLU HA H 4.198 0.003 1 1621 . 151 GLU HB2 H 1.944 0.005 2 1622 . 151 GLU HB3 H 2.072 0.005 2 1623 . 151 GLU N N 130.513 0.017 1 1624 . 151 GLU HG2 H 2.227 0.003 1 1625 . 151 GLU HG3 H 2.227 0.003 1 stop_ save_