data_17405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; IPSE/alpha-1 ; _BMRB_accession_number 17405 _BMRB_flat_file_name bmr17405.str _Entry_type original _Submission_date 2011-01-11 _Accession_date 2011-01-11 _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 Meyer 'N. Helge' . . 2 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 622 "13C chemical shifts" 475 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-09 update BMRB 'update entry citation' 2011-05-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N chemical shift assignments of IPSENLS.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21516468 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meyer 'N. Helge' . . 2 Schramm Gabriele . . 3 Sattler Michael . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 225 _Page_last 227 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IPSE/alpha-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IPSE $IPSE_alpha-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IPSE_alpha-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IPSE/alpha-1 _Molecular_mass 11967 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GADSCKYCLQLYDETYERGS YIEVYKSVGSLSPPWTPGSV CVPFVNDTKRERPYWYLFDN VNYTGRITGLGHGTCIDDFT KSGFKGISSIKRCIQTKDGK VECINQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 ALA 3 21 ASP 4 22 SER 5 23 CYS 6 24 LYS 7 25 TYR 8 26 CYS 9 27 LEU 10 28 GLN 11 29 LEU 12 30 TYR 13 31 ASP 14 32 GLU 15 33 THR 16 34 TYR 17 35 GLU 18 36 ARG 19 37 GLY 20 38 SER 21 39 TYR 22 40 ILE 23 41 GLU 24 42 VAL 25 43 TYR 26 44 LYS 27 45 SER 28 46 VAL 29 47 GLY 30 48 SER 31 49 LEU 32 50 SER 33 51 PRO 34 52 PRO 35 53 TRP 36 54 THR 37 55 PRO 38 56 GLY 39 57 SER 40 58 VAL 41 59 CYS 42 60 VAL 43 61 PRO 44 62 PHE 45 63 VAL 46 64 ASN 47 65 ASP 48 66 THR 49 67 LYS 50 68 ARG 51 69 GLU 52 70 ARG 53 71 PRO 54 72 TYR 55 73 TRP 56 74 TYR 57 75 LEU 58 76 PHE 59 77 ASP 60 78 ASN 61 79 VAL 62 80 ASN 63 81 TYR 64 82 THR 65 83 GLY 66 84 ARG 67 85 ILE 68 86 THR 69 87 GLY 70 88 LEU 71 89 GLY 72 90 HIS 73 91 GLY 74 92 THR 75 93 CYS 76 94 ILE 77 95 ASP 78 96 ASP 79 97 PHE 80 98 THR 81 99 LYS 82 100 SER 83 101 GLY 84 102 PHE 85 103 LYS 86 104 GLY 87 105 ILE 88 106 SER 89 107 SER 90 108 ILE 91 109 LYS 92 110 ARG 93 111 CYS 94 112 ILE 95 113 GLN 96 114 THR 97 115 LYS 98 116 ASP 99 117 GLY 100 118 LYS 101 119 VAL 102 120 GLU 103 121 CYS 104 122 ILE 105 123 ASN 106 124 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 4AKA "Ipse Alpha-1, An Ige-binding Crystallin" 100.00 106 100.00 100.00 2.97e-71 PDB 4EL6 "Crystal Structure Of Ipse/alpha-1 From Schistosoma Mansoni Eggs" 100.00 106 100.00 100.00 2.97e-71 EMBL CCD78463 "putative interleukin-4-inducing protein precursor [Schistosoma mansoni]" 99.06 134 99.05 100.00 2.47e-70 GB AAK26170 "interleukin-4-inducing protein precursor [Schistosoma mansoni]" 99.06 134 99.05 100.00 2.72e-70 GB AAZ85122 "IL-4-inducing protein [Schistosoma mansoni]" 99.06 134 99.05 100.00 2.72e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IPSE_alpha-1 Flatworm 6183 Eukaryota Fungi Schistosoma mansoni 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 $IPSE_alpha-1 'recombinant technology' . Escherichia coli . pet 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 $IPSE_alpha-1 1 mM '[U-13C; U-15N]' $IPSE_alpha-1 1 mM '[U-10% 13C]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . 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 DSS P 31 'methyl protons' ppm 0.00 . indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IPSE _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 19 1 GLY HA2 H 3.797 0.015 1 2 19 1 GLY HA3 H 3.797 0.015 1 3 20 2 ALA HA H 4.339 0.015 1 4 20 2 ALA HB H 1.387 0.003 1 5 20 2 ALA C C 177.481 0.004 1 6 20 2 ALA CA C 52.923 0.150 1 7 20 2 ALA CB C 19.180 0.150 1 8 21 3 ASP H H 8.451 0.015 1 9 21 3 ASP HB2 H 2.992 0.015 1 10 21 3 ASP C C 176.155 0.009 1 11 21 3 ASP CA C 54.051 0.150 1 12 21 3 ASP CB C 41.160 0.150 1 13 22 4 SER H H 8.105 0.015 1 14 22 4 SER HA H 4.440 0.003 1 15 22 4 SER HB2 H 3.875 0.015 2 16 22 4 SER HB3 H 3.833 0.024 2 17 22 4 SER C C 174.237 0.000 1 18 22 4 SER CA C 58.419 0.150 1 19 22 4 SER CB C 64.082 0.145 1 20 22 4 SER N N 115.678 0.234 1 21 23 5 CYS HA H 4.523 0.015 1 22 23 5 CYS C C 176.782 0.000 1 23 23 5 CYS CA C 57.143 0.150 1 24 24 6 LYS H H 9.540 0.015 1 25 24 6 LYS HA H 4.205 0.015 1 26 24 6 LYS HB2 H 1.543 0.011 2 27 24 6 LYS HB3 H 1.327 0.015 2 28 24 6 LYS HG2 H 1.285 0.015 1 29 24 6 LYS HG3 H 1.285 0.015 1 30 24 6 LYS HD2 H 1.648 0.010 1 31 24 6 LYS HD3 H 1.648 0.010 1 32 24 6 LYS HE2 H 3.051 0.015 1 33 24 6 LYS HE3 H 3.051 0.015 1 34 24 6 LYS C C 174.142 0.000 1 35 24 6 LYS CA C 57.099 0.239 1 36 24 6 LYS CB C 33.313 0.118 1 37 24 6 LYS CG C 25.151 0.005 1 38 24 6 LYS CD C 28.842 0.150 1 39 24 6 LYS CE C 42.221 0.150 1 40 24 6 LYS N N 123.865 0.123 1 41 25 7 TYR H H 7.369 0.015 1 42 25 7 TYR HA H 5.060 0.026 1 43 25 7 TYR HB2 H 3.326 0.005 2 44 25 7 TYR HB3 H 3.094 0.008 2 45 25 7 TYR HD1 H 7.129 0.012 1 46 25 7 TYR HD2 H 7.129 0.012 1 47 25 7 TYR HE1 H 6.906 0.004 1 48 25 7 TYR HE2 H 6.906 0.004 1 49 25 7 TYR C C 174.142 0.000 1 50 25 7 TYR CA C 57.132 0.150 1 51 25 7 TYR CB C 38.362 0.047 1 52 25 7 TYR CD1 C 133.410 0.034 1 53 25 7 TYR CD2 C 133.410 0.034 1 54 25 7 TYR CE1 C 118.445 0.043 1 55 25 7 TYR CE2 C 118.445 0.043 1 56 25 7 TYR N N 117.965 0.150 1 57 26 8 CYS HA H 4.659 0.004 1 58 26 8 CYS HB2 H 3.614 0.013 2 59 26 8 CYS HB3 H 3.235 0.008 2 60 26 8 CYS C C 175.113 0.000 1 61 26 8 CYS CA C 55.136 0.215 1 62 26 8 CYS CB C 41.156 0.056 1 63 27 9 LEU H H 8.493 0.006 1 64 27 9 LEU HA H 3.893 0.015 1 65 27 9 LEU HB2 H 0.471 0.015 2 66 27 9 LEU HB3 H -1.339 0.009 2 67 27 9 LEU HG H 0.301 0.008 1 68 27 9 LEU HD1 H 0.113 0.008 1 69 27 9 LEU HD2 H 0.706 0.002 1 70 27 9 LEU C C 174.927 0.000 1 71 27 9 LEU CA C 53.117 0.088 1 72 27 9 LEU CB C 42.289 0.134 1 73 27 9 LEU CG C 27.822 0.017 1 74 27 9 LEU CD1 C 23.630 0.065 1 75 27 9 LEU CD2 C 25.840 0.040 1 76 27 9 LEU N N 121.778 0.255 1 77 28 10 GLN H H 8.547 0.014 1 78 28 10 GLN HA H 4.654 0.008 1 79 28 10 GLN HB2 H 1.950 0.016 2 80 28 10 GLN HB3 H 1.032 0.017 2 81 28 10 GLN HG2 H 1.985 0.015 2 82 28 10 GLN HG3 H 1.773 0.009 2 83 28 10 GLN HE21 H 6.557 0.015 2 84 28 10 GLN HE22 H 7.071 0.015 2 85 28 10 GLN C C 174.977 0.004 1 86 28 10 GLN CA C 54.044 0.104 1 87 28 10 GLN CB C 31.134 0.063 1 88 28 10 GLN CG C 33.730 0.086 1 89 28 10 GLN N N 123.418 0.049 1 90 28 10 GLN NE2 N 111.309 0.096 1 91 29 11 LEU H H 8.599 0.017 1 92 29 11 LEU HA H 4.869 0.011 1 93 29 11 LEU HB2 H 1.500 0.019 2 94 29 11 LEU HB3 H 1.143 0.008 2 95 29 11 LEU HG H 1.254 0.014 1 96 29 11 LEU HD1 H 0.593 0.016 1 97 29 11 LEU HD2 H 0.629 0.010 1 98 29 11 LEU C C 175.348 0.000 1 99 29 11 LEU CA C 54.545 0.143 1 100 29 11 LEU CB C 42.315 0.166 1 101 29 11 LEU CG C 27.598 0.021 1 102 29 11 LEU CD1 C 26.547 0.070 1 103 29 11 LEU CD2 C 26.845 0.152 1 104 29 11 LEU N N 122.200 0.097 1 105 30 12 TYR H H 8.895 0.010 1 106 30 12 TYR HA H 4.882 0.017 1 107 30 12 TYR HB2 H 3.274 0.016 2 108 30 12 TYR HB3 H 3.215 0.012 2 109 30 12 TYR HD1 H 6.630 0.015 1 110 30 12 TYR HD2 H 6.630 0.015 1 111 30 12 TYR HE1 H 6.828 0.015 1 112 30 12 TYR HE2 H 6.828 0.015 1 113 30 12 TYR C C 177.276 0.097 1 114 30 12 TYR CA C 57.277 0.141 1 115 30 12 TYR CB C 39.519 0.062 1 116 30 12 TYR CD1 C 132.854 0.091 1 117 30 12 TYR CD2 C 132.854 0.091 1 118 30 12 TYR CE1 C 118.306 0.150 1 119 30 12 TYR CE2 C 118.306 0.150 1 120 30 12 TYR N N 124.687 0.127 1 121 31 13 ASP H H 8.967 0.007 1 122 31 13 ASP HA H 4.503 0.007 1 123 31 13 ASP HB2 H 2.815 0.007 2 124 31 13 ASP HB3 H 2.798 0.016 2 125 31 13 ASP C C 176.650 0.000 1 126 31 13 ASP CA C 57.014 0.095 1 127 31 13 ASP CB C 41.731 0.054 1 128 31 13 ASP N N 121.048 0.035 1 129 32 14 GLU H H 7.952 0.016 1 130 32 14 GLU HA H 4.921 0.010 1 131 32 14 GLU HB2 H 2.195 0.008 2 132 32 14 GLU HB3 H 1.812 0.016 2 133 32 14 GLU HG2 H 2.250 0.012 1 134 32 14 GLU HG3 H 2.250 0.012 1 135 32 14 GLU C C 176.456 0.009 1 136 32 14 GLU CA C 53.778 0.161 1 137 32 14 GLU CB C 32.835 0.059 1 138 32 14 GLU CG C 36.261 0.072 1 139 32 14 GLU N N 115.544 0.086 1 140 33 15 THR H H 8.696 0.005 1 141 33 15 THR HA H 3.988 0.017 1 142 33 15 THR HB H 4.521 0.013 1 143 33 15 THR HG2 H 1.548 0.014 1 144 33 15 THR C C 174.880 0.013 1 145 33 15 THR CA C 61.453 0.142 1 146 33 15 THR CB C 70.160 0.156 1 147 33 15 THR CG2 C 22.344 0.127 1 148 33 15 THR N N 111.943 0.016 1 149 34 16 TYR H H 9.500 0.009 1 150 34 16 TYR HA H 3.308 0.009 1 151 34 16 TYR HB2 H 3.084 0.004 2 152 34 16 TYR HB3 H 2.662 0.005 2 153 34 16 TYR HD1 H 7.086 0.010 1 154 34 16 TYR HD2 H 7.086 0.010 1 155 34 16 TYR HE1 H 6.822 0.020 1 156 34 16 TYR HE2 H 6.822 0.020 1 157 34 16 TYR C C 173.565 0.005 1 158 34 16 TYR CA C 60.666 0.096 1 159 34 16 TYR CB C 34.791 0.094 1 160 34 16 TYR CD1 C 132.508 0.044 1 161 34 16 TYR CD2 C 132.508 0.044 1 162 34 16 TYR CE1 C 118.178 0.068 1 163 34 16 TYR CE2 C 118.178 0.068 1 164 34 16 TYR N N 113.682 0.143 1 165 35 17 GLU H H 8.176 0.009 1 166 35 17 GLU HA H 2.111 0.010 1 167 35 17 GLU HB2 H 1.935 0.009 2 168 35 17 GLU HB3 H 0.956 0.008 2 169 35 17 GLU HG2 H 2.201 0.023 2 170 35 17 GLU HG3 H 1.472 0.012 2 171 35 17 GLU C C 174.598 0.000 1 172 35 17 GLU CA C 56.857 0.121 1 173 35 17 GLU CB C 24.733 0.242 1 174 35 17 GLU CG C 35.658 0.103 1 175 35 17 GLU N N 107.851 0.087 1 176 36 18 ARG H H 6.210 0.014 1 177 36 18 ARG HA H 4.527 0.010 1 178 36 18 ARG HB2 H 1.749 0.023 2 179 36 18 ARG HB3 H 1.787 0.015 2 180 36 18 ARG HG2 H 1.710 0.008 2 181 36 18 ARG HG3 H 1.615 0.001 2 182 36 18 ARG HD2 H 3.236 0.017 2 183 36 18 ARG HD3 H 3.131 0.020 2 184 36 18 ARG C C 175.225 0.000 1 185 36 18 ARG CA C 54.744 0.074 1 186 36 18 ARG CB C 32.758 0.117 1 187 36 18 ARG CG C 26.863 0.053 1 188 36 18 ARG CD C 43.584 0.050 1 189 36 18 ARG N N 117.310 0.069 1 190 37 19 GLY H H 8.236 0.010 1 191 37 19 GLY HA2 H 3.845 0.009 2 192 37 19 GLY HA3 H 4.332 0.006 2 193 37 19 GLY C C 174.773 0.055 1 194 37 19 GLY CA C 44.675 0.077 1 195 37 19 GLY N N 105.542 0.013 1 196 38 20 SER H H 8.421 0.006 1 197 38 20 SER HA H 4.368 0.010 1 198 38 20 SER HB2 H 3.795 0.010 1 199 38 20 SER HB3 H 3.795 0.010 1 200 38 20 SER C C 172.110 0.000 1 201 38 20 SER CA C 58.956 0.129 1 202 38 20 SER CB C 63.813 0.059 1 203 38 20 SER N N 115.059 0.020 1 204 39 21 TYR H H 7.634 0.009 1 205 39 21 TYR HA H 5.276 0.011 1 206 39 21 TYR HB2 H 1.883 0.011 2 207 39 21 TYR HB3 H 1.867 0.006 2 208 39 21 TYR HD1 H 6.513 0.011 1 209 39 21 TYR HD2 H 6.513 0.011 1 210 39 21 TYR HE1 H 6.705 0.007 1 211 39 21 TYR HE2 H 6.705 0.007 1 212 39 21 TYR C C 174.361 0.017 1 213 39 21 TYR CA C 54.699 0.090 1 214 39 21 TYR CB C 40.794 0.047 1 215 39 21 TYR CD1 C 133.452 0.171 1 216 39 21 TYR CD2 C 133.452 0.171 1 217 39 21 TYR CE1 C 118.020 0.093 1 218 39 21 TYR CE2 C 118.020 0.093 1 219 39 21 TYR N N 116.561 0.115 1 220 40 22 ILE H H 8.270 0.004 1 221 40 22 ILE HA H 4.200 0.008 1 222 40 22 ILE HB H 1.429 0.013 1 223 40 22 ILE HG12 H 1.157 0.017 2 224 40 22 ILE HG13 H 0.786 0.014 2 225 40 22 ILE HG2 H 0.650 0.012 1 226 40 22 ILE HD1 H 0.206 0.010 1 227 40 22 ILE C C 174.244 0.025 1 228 40 22 ILE CA C 59.152 0.109 1 229 40 22 ILE CB C 41.618 0.074 1 230 40 22 ILE CG1 C 27.101 0.121 1 231 40 22 ILE CG2 C 17.685 0.102 1 232 40 22 ILE CD1 C 12.895 0.085 1 233 40 22 ILE N N 120.142 0.082 1 234 41 23 GLU H H 8.151 0.012 1 235 41 23 GLU HA H 4.847 0.015 1 236 41 23 GLU HB2 H 1.524 0.017 2 237 41 23 GLU HB3 H 2.003 0.003 2 238 41 23 GLU HG2 H 2.016 0.015 2 239 41 23 GLU HG3 H 2.296 0.014 2 240 41 23 GLU C C 175.473 0.015 1 241 41 23 GLU CA C 54.232 0.138 1 242 41 23 GLU CB C 32.672 0.142 1 243 41 23 GLU CG C 37.457 0.073 1 244 41 23 GLU N N 122.124 0.022 1 245 42 24 VAL H H 8.646 0.015 1 246 42 24 VAL HA H 4.249 0.005 1 247 42 24 VAL HB H 1.605 0.013 1 248 42 24 VAL HG1 H 1.223 0.009 1 249 42 24 VAL HG2 H 0.880 0.006 1 250 42 24 VAL C C 174.949 0.029 1 251 42 24 VAL CA C 61.605 0.103 1 252 42 24 VAL CB C 34.513 0.178 1 253 42 24 VAL CG1 C 22.399 0.101 1 254 42 24 VAL CG2 C 22.156 0.059 1 255 42 24 VAL N N 122.851 0.063 1 256 43 25 TYR H H 9.213 0.017 1 257 43 25 TYR HA H 4.971 0.014 1 258 43 25 TYR HB2 H 2.922 0.013 2 259 43 25 TYR HB3 H 3.434 0.006 2 260 43 25 TYR HD1 H 7.263 0.013 1 261 43 25 TYR HD2 H 7.263 0.013 1 262 43 25 TYR HE1 H 6.957 0.005 1 263 43 25 TYR HE2 H 6.957 0.005 1 264 43 25 TYR C C 175.700 0.030 1 265 43 25 TYR CA C 59.095 0.126 1 266 43 25 TYR CB C 41.459 0.103 1 267 43 25 TYR CD1 C 133.386 0.082 1 268 43 25 TYR CD2 C 133.386 0.082 1 269 43 25 TYR CE1 C 119.371 0.108 1 270 43 25 TYR CE2 C 119.371 0.108 1 271 43 25 TYR N N 121.901 0.035 1 272 44 26 LYS H H 7.806 0.011 1 273 44 26 LYS HA H 4.857 0.009 1 274 44 26 LYS HB2 H 2.102 0.006 2 275 44 26 LYS HB3 H 1.990 0.008 2 276 44 26 LYS HG2 H 1.535 0.014 1 277 44 26 LYS HG3 H 1.535 0.014 1 278 44 26 LYS HD2 H 1.801 0.010 1 279 44 26 LYS HD3 H 1.801 0.010 1 280 44 26 LYS HE2 H 3.101 0.002 1 281 44 26 LYS HE3 H 3.101 0.002 1 282 44 26 LYS C C 173.914 0.003 1 283 44 26 LYS CA C 54.541 0.101 1 284 44 26 LYS CB C 36.418 0.079 1 285 44 26 LYS CG C 23.651 0.064 1 286 44 26 LYS CD C 29.622 0.239 1 287 44 26 LYS CE C 42.249 0.116 1 288 44 26 LYS N N 118.179 0.074 1 289 45 27 SER H H 8.504 0.018 1 290 45 27 SER HA H 4.688 0.001 1 291 45 27 SER HB2 H 4.643 0.019 2 292 45 27 SER HB3 H 3.865 0.015 2 293 45 27 SER C C 173.579 0.000 1 294 45 27 SER CA C 59.765 0.068 1 295 45 27 SER CB C 63.726 0.132 1 296 45 27 SER N N 114.618 0.089 1 297 46 28 VAL H H 9.674 0.011 1 298 46 28 VAL HA H 4.415 0.012 1 299 46 28 VAL HB H 2.028 0.004 1 300 46 28 VAL HG1 H 0.925 0.009 1 301 46 28 VAL HG2 H 1.041 0.015 1 302 46 28 VAL C C 175.015 0.007 1 303 46 28 VAL CA C 61.328 0.151 1 304 46 28 VAL CB C 34.573 0.081 1 305 46 28 VAL CG1 C 20.678 0.080 1 306 46 28 VAL CG2 C 20.954 0.098 1 307 46 28 VAL N N 123.783 0.081 1 308 47 29 GLY H H 8.698 0.020 1 309 47 29 GLY HA2 H 3.564 0.015 2 310 47 29 GLY HA3 H 3.526 0.019 2 311 47 29 GLY C C 172.975 0.034 1 312 47 29 GLY CA C 46.729 0.172 1 313 47 29 GLY N N 114.439 0.107 1 314 48 30 SER H H 7.075 0.008 1 315 48 30 SER HA H 4.708 0.016 1 316 48 30 SER HB2 H 3.617 0.007 1 317 48 30 SER HB3 H 3.617 0.007 1 318 48 30 SER C C 172.524 0.001 1 319 48 30 SER CA C 57.902 0.181 1 320 48 30 SER CB C 63.573 0.073 1 321 48 30 SER N N 111.121 0.054 1 322 49 31 LEU H H 7.875 0.017 1 323 49 31 LEU HA H 4.292 0.011 1 324 49 31 LEU HB2 H 0.775 0.009 2 325 49 31 LEU HB3 H 1.511 0.011 2 326 49 31 LEU HG H 0.847 0.010 1 327 49 31 LEU HD1 H -0.181 0.010 1 328 49 31 LEU HD2 H 0.110 0.008 1 329 49 31 LEU C C 174.735 0.012 1 330 49 31 LEU CA C 53.771 28.154 1 331 49 31 LEU CB C 42.755 0.057 1 332 49 31 LEU CG C 25.638 0.196 1 333 49 31 LEU CD1 C 24.169 0.112 1 334 49 31 LEU CD2 C 23.303 0.058 1 335 49 31 LEU N N 129.300 0.047 1 336 50 32 SER H H 8.018 0.016 1 337 50 32 SER HA H 4.431 0.007 1 338 50 32 SER HB2 H 3.501 0.008 2 339 50 32 SER HB3 H 3.661 0.007 2 340 50 32 SER C C 172.758 0.000 1 341 50 32 SER CA C 54.289 0.073 1 342 50 32 SER CB C 64.425 0.187 1 343 50 32 SER N N 116.223 0.087 1 344 51 33 PRO HA H 5.055 0.005 1 345 51 33 PRO HB2 H 2.537 0.005 2 346 51 33 PRO HB3 H 2.125 0.013 2 347 51 33 PRO HG2 H 1.972 0.009 1 348 51 33 PRO HG3 H 1.972 0.009 1 349 51 33 PRO HD2 H 3.691 0.015 2 350 51 33 PRO HD3 H 3.582 0.007 2 351 51 33 PRO CA C 62.580 0.038 1 352 51 33 PRO CB C 32.763 0.187 1 353 51 33 PRO CG C 25.263 0.066 1 354 51 33 PRO CD C 50.222 0.077 1 355 52 34 PRO HA H 4.317 0.011 1 356 52 34 PRO HB2 H 2.142 0.010 2 357 52 34 PRO HB3 H 1.572 0.009 2 358 52 34 PRO HG2 H 2.003 0.011 1 359 52 34 PRO HG3 H 2.003 0.011 1 360 52 34 PRO HD2 H 3.897 0.009 2 361 52 34 PRO HD3 H 3.579 0.009 2 362 52 34 PRO C C 177.403 0.000 1 363 52 34 PRO CA C 62.937 0.144 1 364 52 34 PRO CB C 32.171 0.078 1 365 52 34 PRO CG C 27.584 0.160 1 366 52 34 PRO CD C 50.260 0.057 1 367 53 35 TRP H H 8.486 0.008 1 368 53 35 TRP HA H 5.043 0.016 1 369 53 35 TRP HB2 H 3.090 0.008 2 370 53 35 TRP HB3 H 3.067 0.008 2 371 53 35 TRP HD1 H 7.144 0.016 1 372 53 35 TRP HE1 H 10.057 0.011 1 373 53 35 TRP HE3 H 7.113 0.006 1 374 53 35 TRP HZ2 H 7.424 0.018 1 375 53 35 TRP HZ3 H 6.766 0.006 1 376 53 35 TRP HH2 H 7.111 0.008 1 377 53 35 TRP C C 176.977 0.025 1 378 53 35 TRP CA C 55.620 0.130 1 379 53 35 TRP CB C 30.846 0.070 1 380 53 35 TRP CD1 C 124.722 0.137 1 381 53 35 TRP CE3 C 119.650 0.131 1 382 53 35 TRP CZ2 C 115.130 0.167 1 383 53 35 TRP CZ3 C 121.772 0.048 1 384 53 35 TRP CH2 C 124.562 0.101 1 385 53 35 TRP N N 123.172 0.090 1 386 53 35 TRP NE1 N 128.664 0.032 1 387 54 36 THR H H 9.040 0.009 1 388 54 36 THR HA H 4.896 0.008 1 389 54 36 THR HB H 4.465 0.013 1 390 54 36 THR HG2 H 1.198 0.009 1 391 54 36 THR C C 172.779 0.000 1 392 54 36 THR CA C 57.127 0.098 1 393 54 36 THR CB C 69.447 0.113 1 394 54 36 THR CG2 C 20.633 0.166 1 395 54 36 THR N N 112.037 0.099 1 396 55 37 PRO HA H 4.598 0.021 1 397 55 37 PRO HB2 H 1.998 0.010 2 398 55 37 PRO HB3 H 1.927 0.014 2 399 55 37 PRO HG2 H 1.252 0.014 2 400 55 37 PRO HG3 H 1.115 0.016 2 401 55 37 PRO HD2 H 3.144 0.007 2 402 55 37 PRO HD3 H 3.296 0.018 2 403 55 37 PRO C C 175.596 0.002 1 404 55 37 PRO CA C 62.828 0.185 1 405 55 37 PRO CB C 32.139 0.116 1 406 55 37 PRO CG C 26.450 0.090 1 407 55 37 PRO CD C 49.663 0.081 1 408 56 38 GLY H H 8.873 0.008 1 409 56 38 GLY HA2 H 3.199 0.014 2 410 56 38 GLY HA3 H 4.258 0.005 2 411 56 38 GLY C C 174.845 0.024 1 412 56 38 GLY CA C 46.110 0.135 1 413 56 38 GLY N N 106.544 0.076 1 414 57 39 SER H H 7.937 0.011 1 415 57 39 SER HA H 4.726 0.011 1 416 57 39 SER HB2 H 4.516 0.018 2 417 57 39 SER HB3 H 4.048 0.016 2 418 57 39 SER HG H 5.119 0.006 1 419 57 39 SER C C 173.406 0.014 1 420 57 39 SER CA C 58.426 0.150 1 421 57 39 SER CB C 65.522 0.085 1 422 57 39 SER N N 110.671 0.092 1 423 58 40 VAL H H 8.117 0.018 1 424 58 40 VAL HA H 5.378 0.006 1 425 58 40 VAL HB H 1.694 0.009 1 426 58 40 VAL HG1 H 0.649 0.012 1 427 58 40 VAL HG2 H 0.451 0.009 1 428 58 40 VAL C C 174.558 0.015 1 429 58 40 VAL CA C 60.142 0.087 1 430 58 40 VAL CB C 36.550 0.139 1 431 58 40 VAL CG1 C 22.319 0.054 1 432 58 40 VAL CG2 C 21.569 0.134 1 433 58 40 VAL N N 118.184 0.032 1 434 59 41 CYS H H 9.394 0.014 1 435 59 41 CYS HA H 5.549 0.008 1 436 59 41 CYS HB2 H 3.137 0.011 2 437 59 41 CYS HB3 H 2.968 0.011 2 438 59 41 CYS C C 171.948 0.002 1 439 59 41 CYS CA C 56.187 0.131 1 440 59 41 CYS CB C 50.093 0.073 1 441 59 41 CYS N N 121.149 0.128 1 442 60 42 VAL H H 8.432 0.011 1 443 60 42 VAL HA H 4.609 0.007 1 444 60 42 VAL HB H 2.243 0.012 1 445 60 42 VAL HG1 H 1.113 0.010 1 446 60 42 VAL HG2 H 0.654 0.014 1 447 60 42 VAL C C 175.208 0.000 1 448 60 42 VAL CA C 59.037 0.075 1 449 60 42 VAL CB C 33.824 0.107 1 450 60 42 VAL CG1 C 21.353 0.056 1 451 60 42 VAL CG2 C 23.269 0.150 1 452 60 42 VAL N N 120.837 0.095 1 453 61 43 PRO HA H 4.393 0.003 1 454 61 43 PRO HB2 H 2.344 0.015 2 455 61 43 PRO HB3 H 1.900 0.010 2 456 61 43 PRO HG2 H 2.023 0.014 2 457 61 43 PRO HG3 H 1.737 0.011 2 458 61 43 PRO HD2 H 3.866 0.011 2 459 61 43 PRO HD3 H 3.649 0.009 2 460 61 43 PRO C C 176.161 0.099 1 461 61 43 PRO CA C 63.377 0.082 1 462 61 43 PRO CB C 32.770 0.171 1 463 61 43 PRO CG C 27.793 0.134 1 464 61 43 PRO CD C 52.587 0.113 1 465 62 44 PHE H H 8.588 0.019 1 466 62 44 PHE HA H 4.594 0.007 1 467 62 44 PHE HB2 H 3.094 0.008 2 468 62 44 PHE HB3 H 2.935 0.016 2 469 62 44 PHE HD1 H 7.095 0.019 1 470 62 44 PHE HD2 H 7.095 0.019 1 471 62 44 PHE HE1 H 7.352 0.015 1 472 62 44 PHE HE2 H 7.352 0.015 1 473 62 44 PHE HZ H 7.376 0.015 1 474 62 44 PHE C C 175.929 0.000 1 475 62 44 PHE CA C 58.310 0.220 1 476 62 44 PHE CB C 40.330 0.133 1 477 62 44 PHE CD1 C 132.202 0.069 1 478 62 44 PHE CD2 C 132.202 0.069 1 479 62 44 PHE CE1 C 131.819 0.052 1 480 62 44 PHE CE2 C 131.819 0.052 1 481 62 44 PHE CZ C 130.111 0.150 1 482 62 44 PHE N N 122.126 0.125 1 483 63 45 VAL H H 10.599 0.013 1 484 63 45 VAL HA H 4.117 0.019 1 485 63 45 VAL HB H 1.630 0.010 1 486 63 45 VAL HG1 H 0.875 0.014 1 487 63 45 VAL HG2 H 0.901 0.009 1 488 63 45 VAL C C 172.746 0.000 1 489 63 45 VAL CA C 61.906 0.155 1 490 63 45 VAL CB C 33.280 0.055 1 491 63 45 VAL CG1 C 22.213 0.102 1 492 63 45 VAL CG2 C 21.654 0.076 1 493 63 45 VAL N N 132.390 0.173 1 494 64 46 ASN H H 7.713 0.020 1 495 64 46 ASN HA H 4.611 0.012 1 496 64 46 ASN HB2 H 2.834 0.008 2 497 64 46 ASN HB3 H 2.919 0.015 2 498 64 46 ASN HD21 H 7.741 0.013 2 499 64 46 ASN HD22 H 7.023 0.006 2 500 64 46 ASN C C 174.687 0.000 1 501 64 46 ASN CA C 53.032 0.006 1 502 64 46 ASN CB C 39.263 0.075 1 503 64 46 ASN N N 126.445 0.040 1 504 64 46 ASN ND2 N 112.796 0.063 1 505 65 47 ASP H H 7.571 0.008 1 506 65 47 ASP HA H 4.663 0.008 1 507 65 47 ASP HB2 H 2.615 0.001 2 508 65 47 ASP HB3 H 2.714 0.016 2 509 65 47 ASP C C 174.687 0.000 1 510 65 47 ASP CA C 54.047 0.025 1 511 65 47 ASP CB C 41.127 0.015 1 512 65 47 ASP N N 119.579 0.030 1 513 66 48 THR HA H 4.292 0.008 1 514 66 48 THR HB H 4.428 0.009 1 515 66 48 THR HG2 H 1.245 0.007 1 516 66 48 THR C C 175.515 0.000 1 517 66 48 THR CA C 62.527 0.150 1 518 66 48 THR CB C 69.031 0.150 1 519 66 48 THR CG2 C 21.778 0.029 1 520 67 49 LYS H H 8.235 0.014 1 521 67 49 LYS HA H 4.188 0.019 1 522 67 49 LYS HB2 H 1.753 0.009 1 523 67 49 LYS HB3 H 1.753 0.009 1 524 67 49 LYS HG2 H 1.329 0.014 2 525 67 49 LYS HG3 H 1.249 0.022 2 526 67 49 LYS HD2 H 1.637 0.022 1 527 67 49 LYS HD3 H 1.637 0.022 1 528 67 49 LYS HE2 H 2.950 0.009 1 529 67 49 LYS HE3 H 2.950 0.009 1 530 67 49 LYS C C 176.677 0.000 1 531 67 49 LYS CA C 56.612 0.150 1 532 67 49 LYS CB C 32.863 0.108 1 533 67 49 LYS CG C 25.122 0.020 1 534 67 49 LYS CD C 28.923 0.150 1 535 67 49 LYS CE C 42.164 0.052 1 536 67 49 LYS N N 121.863 0.027 1 537 68 50 ARG H H 8.009 0.015 1 538 68 50 ARG HA H 4.260 0.007 1 539 68 50 ARG HB2 H 1.849 0.007 2 540 68 50 ARG HB3 H 1.750 0.005 2 541 68 50 ARG HG2 H 1.655 0.016 2 542 68 50 ARG HG3 H 1.594 0.008 2 543 68 50 ARG HD2 H 3.123 0.013 1 544 68 50 ARG HD3 H 3.123 0.013 1 545 68 50 ARG C C 175.807 0.000 1 546 68 50 ARG CA C 56.214 0.111 1 547 68 50 ARG CB C 31.300 0.107 1 548 68 50 ARG CG C 27.203 0.076 1 549 68 50 ARG CD C 43.210 0.229 1 550 68 50 ARG N N 118.576 0.065 1 551 69 51 GLU H H 8.120 0.004 1 552 69 51 GLU HA H 4.381 0.003 1 553 69 51 GLU HB2 H 1.849 0.008 1 554 69 51 GLU HB3 H 1.849 0.008 1 555 69 51 GLU HG2 H 2.126 0.010 1 556 69 51 GLU HG3 H 2.126 0.010 1 557 69 51 GLU C C 175.652 0.023 1 558 69 51 GLU CA C 56.141 0.075 1 559 69 51 GLU CB C 30.366 0.116 1 560 69 51 GLU CG C 36.189 0.105 1 561 69 51 GLU N N 118.815 0.045 1 562 70 52 ARG H H 8.539 0.010 1 563 70 52 ARG HA H 4.607 0.005 1 564 70 52 ARG HB2 H 1.812 0.015 2 565 70 52 ARG HB3 H 1.735 0.000 2 566 70 52 ARG HG2 H 1.429 0.015 2 567 70 52 ARG HG3 H 1.226 0.010 2 568 70 52 ARG HD2 H 2.812 0.001 2 569 70 52 ARG HD3 H 2.550 0.004 2 570 70 52 ARG C C 172.924 0.000 1 571 70 52 ARG CA C 53.433 0.145 1 572 70 52 ARG CB C 31.159 0.150 1 573 70 52 ARG CG C 27.496 0.150 1 574 70 52 ARG CD C 43.206 0.007 1 575 70 52 ARG N N 122.767 0.135 1 576 71 53 PRO HA H 4.579 0.011 1 577 71 53 PRO HB2 H 2.244 0.012 2 578 71 53 PRO HB3 H 1.859 0.001 2 579 71 53 PRO HG2 H 2.308 0.016 2 580 71 53 PRO HG3 H 2.192 0.008 2 581 71 53 PRO HD2 H 3.905 0.019 2 582 71 53 PRO HD3 H 3.513 0.009 2 583 71 53 PRO C C 174.435 0.015 1 584 71 53 PRO CA C 63.019 0.012 1 585 71 53 PRO CB C 33.517 0.101 1 586 71 53 PRO CG C 27.865 0.058 1 587 71 53 PRO CD C 50.435 0.117 1 588 72 54 TYR H H 7.334 0.013 1 589 72 54 TYR HA H 4.432 0.009 1 590 72 54 TYR HB2 H 2.404 0.010 2 591 72 54 TYR HB3 H 2.189 0.006 2 592 72 54 TYR HD1 H 6.356 0.011 1 593 72 54 TYR HD2 H 6.356 0.011 1 594 72 54 TYR HE1 H 6.062 0.018 1 595 72 54 TYR HE2 H 6.062 0.018 1 596 72 54 TYR C C 172.825 0.012 1 597 72 54 TYR CA C 58.560 0.074 1 598 72 54 TYR CB C 43.090 0.080 1 599 72 54 TYR CD1 C 133.030 0.115 1 600 72 54 TYR CD2 C 133.030 0.115 1 601 72 54 TYR CE1 C 117.463 0.191 1 602 72 54 TYR CE2 C 117.463 0.191 1 603 72 54 TYR N N 122.146 0.035 1 604 73 55 TRP H H 8.107 0.016 1 605 73 55 TRP HA H 5.209 0.011 1 606 73 55 TRP HB2 H 2.842 0.007 2 607 73 55 TRP HB3 H 2.547 0.019 2 608 73 55 TRP HD1 H 6.747 0.008 1 609 73 55 TRP HE1 H 10.021 0.019 1 610 73 55 TRP HE3 H 7.267 0.025 1 611 73 55 TRP HZ2 H 7.381 0.016 1 612 73 55 TRP HZ3 H 6.648 0.014 1 613 73 55 TRP HH2 H 6.663 0.003 1 614 73 55 TRP C C 173.817 0.016 1 615 73 55 TRP CA C 55.671 0.173 1 616 73 55 TRP CB C 32.293 0.128 1 617 73 55 TRP CD1 C 126.703 0.117 1 618 73 55 TRP CE3 C 120.190 0.079 1 619 73 55 TRP CZ2 C 114.420 0.259 1 620 73 55 TRP CZ3 C 121.540 0.074 1 621 73 55 TRP CH2 C 124.503 0.145 1 622 73 55 TRP N N 127.923 0.068 1 623 73 55 TRP NE1 N 127.853 0.148 1 624 74 56 TYR H H 9.342 0.012 1 625 74 56 TYR HA H 5.493 0.006 1 626 74 56 TYR HB2 H 2.819 0.014 2 627 74 56 TYR HB3 H 2.588 0.015 2 628 74 56 TYR HD1 H 7.119 0.011 1 629 74 56 TYR HD2 H 7.119 0.011 1 630 74 56 TYR HE1 H 6.790 0.012 1 631 74 56 TYR HE2 H 6.790 0.012 1 632 74 56 TYR C C 174.596 0.028 1 633 74 56 TYR CA C 56.911 0.111 1 634 74 56 TYR CB C 43.218 0.071 1 635 74 56 TYR CD1 C 133.314 0.151 1 636 74 56 TYR CD2 C 133.314 0.151 1 637 74 56 TYR CE1 C 118.429 0.152 1 638 74 56 TYR CE2 C 118.429 0.152 1 639 74 56 TYR N N 118.016 0.048 1 640 75 57 LEU H H 9.091 0.013 1 641 75 57 LEU HA H 5.051 0.016 1 642 75 57 LEU HB2 H 1.760 0.001 2 643 75 57 LEU HB3 H 1.469 0.010 2 644 75 57 LEU HG H 1.641 0.007 1 645 75 57 LEU HD1 H 0.617 0.008 1 646 75 57 LEU HD2 H 0.772 0.007 1 647 75 57 LEU C C 174.774 0.034 1 648 75 57 LEU CA C 53.290 0.041 1 649 75 57 LEU CB C 43.584 0.164 1 650 75 57 LEU CG C 27.583 0.111 1 651 75 57 LEU CD1 C 25.355 0.027 1 652 75 57 LEU CD2 C 24.742 0.112 1 653 75 57 LEU N N 120.874 0.086 1 654 76 58 PHE H H 8.538 0.005 1 655 76 58 PHE HA H 6.222 0.006 1 656 76 58 PHE HB2 H 3.714 0.005 2 657 76 58 PHE HB3 H 3.365 0.008 2 658 76 58 PHE HD1 H 7.044 0.014 1 659 76 58 PHE HD2 H 7.044 0.014 1 660 76 58 PHE HE1 H 7.171 0.007 1 661 76 58 PHE HE2 H 7.171 0.007 1 662 76 58 PHE HZ H 6.927 0.009 1 663 76 58 PHE C C 178.416 0.002 1 664 76 58 PHE CA C 56.222 0.075 1 665 76 58 PHE CB C 41.599 0.093 1 666 76 58 PHE CD1 C 131.880 0.066 1 667 76 58 PHE CD2 C 131.880 0.066 1 668 76 58 PHE CE1 C 131.834 0.041 1 669 76 58 PHE CE2 C 131.834 0.041 1 670 76 58 PHE CZ C 128.017 0.088 1 671 76 58 PHE N N 117.270 0.086 1 672 77 59 ASP H H 8.553 0.023 1 673 77 59 ASP HA H 5.222 0.014 1 674 77 59 ASP HB2 H 3.181 0.003 2 675 77 59 ASP HB3 H 1.923 0.016 2 676 77 59 ASP C C 175.937 0.005 1 677 77 59 ASP CA C 52.981 0.031 1 678 77 59 ASP CB C 41.243 0.141 1 679 77 59 ASP N N 120.405 0.083 1 680 78 60 ASN H H 8.064 0.009 1 681 78 60 ASN HA H 4.970 0.007 1 682 78 60 ASN HB2 H 3.190 0.009 2 683 78 60 ASN HB3 H 2.553 0.011 2 684 78 60 ASN HD21 H 7.644 0.010 2 685 78 60 ASN HD22 H 6.930 0.017 2 686 78 60 ASN C C 174.357 0.023 1 687 78 60 ASN CA C 50.632 0.075 1 688 78 60 ASN CB C 41.126 0.134 1 689 78 60 ASN N N 119.678 0.103 1 690 78 60 ASN ND2 N 112.725 0.137 1 691 79 61 VAL H H 8.682 0.020 1 692 79 61 VAL HA H 3.766 0.013 1 693 79 61 VAL HB H 2.187 0.003 1 694 79 61 VAL HG1 H 1.083 0.011 1 695 79 61 VAL HG2 H 0.781 0.017 1 696 79 61 VAL C C 175.272 0.024 1 697 79 61 VAL CA C 61.498 0.065 1 698 79 61 VAL CB C 33.194 0.063 1 699 79 61 VAL CG1 C 22.494 0.055 1 700 79 61 VAL CG2 C 17.973 0.113 1 701 79 61 VAL N N 113.961 0.037 1 702 80 62 ASN H H 9.419 0.014 1 703 80 62 ASN HA H 3.390 0.009 1 704 80 62 ASN HB2 H 2.758 0.005 2 705 80 62 ASN HB3 H 2.495 0.007 2 706 80 62 ASN HD21 H 7.387 0.005 2 707 80 62 ASN HD22 H 6.694 0.005 2 708 80 62 ASN C C 173.355 0.026 1 709 80 62 ASN CA C 53.614 0.159 1 710 80 62 ASN CB C 36.781 0.078 1 711 80 62 ASN N N 115.680 0.048 1 712 80 62 ASN ND2 N 112.669 0.110 1 713 81 63 TYR H H 7.712 0.013 1 714 81 63 TYR HA H 2.291 0.007 1 715 81 63 TYR HB2 H 2.910 0.007 2 716 81 63 TYR HB3 H 1.919 0.007 2 717 81 63 TYR HD1 H 6.636 0.023 1 718 81 63 TYR HD2 H 6.636 0.023 1 719 81 63 TYR HE1 H 6.822 0.015 1 720 81 63 TYR HE2 H 6.822 0.015 1 721 81 63 TYR C C 175.309 0.000 1 722 81 63 TYR CA C 55.237 0.045 1 723 81 63 TYR CB C 34.339 0.061 1 724 81 63 TYR CD1 C 132.650 0.127 1 725 81 63 TYR CD2 C 132.650 0.127 1 726 81 63 TYR CE1 C 118.785 0.103 1 727 81 63 TYR CE2 C 118.785 0.103 1 728 81 63 TYR N N 111.320 0.116 1 729 82 64 THR H H 6.188 0.008 1 730 82 64 THR HA H 4.599 0.003 1 731 82 64 THR HB H 4.177 0.010 1 732 82 64 THR HG2 H 1.075 0.017 1 733 82 64 THR C C 172.132 0.019 1 734 82 64 THR CA C 59.552 0.155 1 735 82 64 THR CB C 73.255 0.115 1 736 82 64 THR CG2 C 21.133 0.127 1 737 82 64 THR N N 108.355 0.101 1 738 83 65 GLY H H 8.057 0.004 1 739 83 65 GLY HA2 H 3.659 0.002 2 740 83 65 GLY HA3 H 4.667 0.013 2 741 83 65 GLY C C 175.663 0.006 1 742 83 65 GLY CA C 43.932 0.076 1 743 83 65 GLY N N 103.676 0.137 1 744 84 66 ARG H H 8.747 0.009 1 745 84 66 ARG HA H 4.086 0.010 1 746 84 66 ARG HB2 H 1.389 0.012 2 747 84 66 ARG HB3 H 1.118 0.009 2 748 84 66 ARG HG2 H 1.703 0.007 2 749 84 66 ARG HG3 H 1.422 0.013 2 750 84 66 ARG HD2 H 2.943 0.012 2 751 84 66 ARG HD3 H 2.826 0.007 2 752 84 66 ARG C C 174.431 0.019 1 753 84 66 ARG CA C 57.019 0.118 1 754 84 66 ARG CB C 31.112 0.145 1 755 84 66 ARG CG C 27.946 0.138 1 756 84 66 ARG CD C 43.552 0.092 1 757 84 66 ARG N N 123.666 0.063 1 758 85 67 ILE H H 7.847 0.010 1 759 85 67 ILE HA H 5.218 0.010 1 760 85 67 ILE HB H 1.511 0.004 1 761 85 67 ILE HG12 H 1.090 0.015 2 762 85 67 ILE HG13 H 0.763 0.013 2 763 85 67 ILE HG2 H 0.691 0.012 1 764 85 67 ILE HD1 H 0.551 0.008 1 765 85 67 ILE C C 176.763 0.011 1 766 85 67 ILE CA C 59.354 0.052 1 767 85 67 ILE CB C 42.568 0.124 1 768 85 67 ILE CG1 C 27.311 0.075 1 769 85 67 ILE CG2 C 16.409 0.022 1 770 85 67 ILE CD1 C 14.645 0.036 1 771 85 67 ILE N N 118.464 0.078 1 772 86 68 THR H H 8.807 0.009 1 773 86 68 THR HA H 4.673 0.003 1 774 86 68 THR HB H 3.968 0.003 1 775 86 68 THR HG2 H 0.925 0.004 1 776 86 68 THR C C 171.714 0.003 1 777 86 68 THR CA C 62.043 0.056 1 778 86 68 THR CB C 71.029 0.107 1 779 86 68 THR CG2 C 20.474 0.046 1 780 86 68 THR N N 123.018 0.104 1 781 87 69 GLY H H 8.484 0.015 1 782 87 69 GLY HA2 H 3.706 0.005 2 783 87 69 GLY HA3 H 5.212 0.014 2 784 87 69 GLY C C 172.262 0.020 1 785 87 69 GLY CA C 45.043 0.156 1 786 87 69 GLY N N 114.445 0.038 1 787 88 70 LEU H H 8.592 0.010 1 788 88 70 LEU HA H 4.345 0.007 1 789 88 70 LEU HB2 H 1.379 0.015 2 790 88 70 LEU HB3 H 1.235 0.010 2 791 88 70 LEU HG H 1.406 0.015 1 792 88 70 LEU HD1 H 0.589 0.013 1 793 88 70 LEU HD2 H 0.607 0.013 1 794 88 70 LEU C C 173.407 0.012 1 795 88 70 LEU CA C 55.491 0.180 1 796 88 70 LEU CB C 45.674 0.172 1 797 88 70 LEU CG C 27.391 0.056 1 798 88 70 LEU CD1 C 26.003 0.150 1 799 88 70 LEU CD2 C 25.709 0.149 1 800 88 70 LEU N N 123.255 0.079 1 801 89 71 GLY H H 7.758 0.004 1 802 89 71 GLY HA2 H 3.758 0.003 2 803 89 71 GLY HA3 H 4.476 0.012 2 804 89 71 GLY C C 174.296 0.019 1 805 89 71 GLY CA C 43.166 0.039 1 806 89 71 GLY N N 107.727 0.046 1 807 90 72 HIS H H 9.134 0.016 1 808 90 72 HIS HA H 4.131 0.014 1 809 90 72 HIS HB2 H 3.943 0.018 2 810 90 72 HIS HB3 H 3.033 0.014 2 811 90 72 HIS HD2 H 7.281 0.010 1 812 90 72 HIS HE1 H 7.163 0.015 1 813 90 72 HIS C C 175.990 0.008 1 814 90 72 HIS CA C 57.271 0.074 1 815 90 72 HIS CB C 30.872 0.161 1 816 90 72 HIS CE1 C 138.590 0.113 1 817 90 72 HIS N N 118.715 0.098 1 818 91 73 GLY H H 7.794 0.012 1 819 91 73 GLY HA2 H 3.674 0.006 2 820 91 73 GLY HA3 H 3.853 0.005 2 821 91 73 GLY C C 173.679 0.000 1 822 91 73 GLY CA C 46.627 0.113 1 823 91 73 GLY N N 111.118 0.103 1 824 92 74 THR H H 7.595 0.010 1 825 92 74 THR HA H 4.680 0.021 1 826 92 74 THR HB H 4.065 0.009 1 827 92 74 THR HG2 H 1.083 0.008 1 828 92 74 THR C C 172.655 0.012 1 829 92 74 THR CA C 61.152 0.145 1 830 92 74 THR CB C 71.937 0.009 1 831 92 74 THR CG2 C 21.291 0.033 1 832 92 74 THR N N 111.560 0.186 1 833 93 75 CYS H H 8.439 0.007 1 834 93 75 CYS HA H 5.643 0.009 1 835 93 75 CYS HB2 H 2.845 0.010 2 836 93 75 CYS HB3 H 2.634 0.014 2 837 93 75 CYS C C 175.065 0.015 1 838 93 75 CYS CA C 56.055 0.112 1 839 93 75 CYS CB C 48.727 0.075 1 840 93 75 CYS N N 117.686 0.133 1 841 94 76 ILE H H 9.297 0.014 1 842 94 76 ILE HA H 4.074 0.005 1 843 94 76 ILE HB H 1.686 0.008 1 844 94 76 ILE HG12 H 1.577 0.017 2 845 94 76 ILE HG13 H 1.041 0.007 2 846 94 76 ILE HG2 H 0.841 0.007 1 847 94 76 ILE HD1 H 0.826 0.020 1 848 94 76 ILE C C 175.499 0.025 1 849 94 76 ILE CA C 61.541 0.183 1 850 94 76 ILE CB C 39.082 0.073 1 851 94 76 ILE CG1 C 26.698 0.214 1 852 94 76 ILE CG2 C 17.260 0.150 1 853 94 76 ILE CD1 C 13.958 0.106 1 854 94 76 ILE N N 122.361 0.139 1 855 95 77 ASP H H 8.342 0.013 1 856 95 77 ASP HA H 4.053 0.015 1 857 95 77 ASP HB2 H 2.081 0.012 2 858 95 77 ASP HB3 H 1.697 0.009 2 859 95 77 ASP C C 174.710 0.012 1 860 95 77 ASP CA C 57.136 0.086 1 861 95 77 ASP CB C 41.686 0.066 1 862 95 77 ASP N N 125.797 0.059 1 863 96 78 ASP H H 7.873 0.011 1 864 96 78 ASP HA H 5.031 0.006 1 865 96 78 ASP HB2 H 2.766 0.006 2 866 96 78 ASP HB3 H 2.123 0.012 2 867 96 78 ASP C C 176.710 0.012 1 868 96 78 ASP CA C 52.050 0.072 1 869 96 78 ASP CB C 39.791 0.091 1 870 96 78 ASP N N 114.967 0.100 1 871 97 79 PHE H H 9.057 0.010 1 872 97 79 PHE HA H 3.952 0.010 1 873 97 79 PHE HB2 H 3.113 0.021 2 874 97 79 PHE HB3 H 2.418 0.013 2 875 97 79 PHE HD1 H 7.041 0.009 1 876 97 79 PHE HD2 H 7.041 0.009 1 877 97 79 PHE HE1 H 6.799 0.017 1 878 97 79 PHE HE2 H 6.799 0.017 1 879 97 79 PHE HZ H 6.404 0.018 1 880 97 79 PHE C C 177.491 0.007 1 881 97 79 PHE CA C 60.739 0.091 1 882 97 79 PHE CB C 39.606 0.099 1 883 97 79 PHE CD1 C 131.875 0.098 1 884 97 79 PHE CD2 C 131.875 0.098 1 885 97 79 PHE CE1 C 130.197 0.132 1 886 97 79 PHE CE2 C 130.197 0.132 1 887 97 79 PHE CZ C 129.954 0.161 1 888 97 79 PHE N N 125.927 0.080 1 889 98 80 THR H H 8.609 0.009 1 890 98 80 THR HA H 4.324 0.019 1 891 98 80 THR HB H 4.354 0.007 1 892 98 80 THR HG2 H 1.407 0.006 1 893 98 80 THR C C 176.548 0.003 1 894 98 80 THR CA C 64.789 0.082 1 895 98 80 THR CB C 68.421 0.150 1 896 98 80 THR CG2 C 21.666 0.040 1 897 98 80 THR N N 112.444 0.103 1 898 99 81 LYS H H 7.031 0.013 1 899 99 81 LYS HA H 4.377 0.005 1 900 99 81 LYS HB2 H 2.025 0.008 2 901 99 81 LYS HB3 H 1.634 0.011 2 902 99 81 LYS HG2 H 1.434 0.008 2 903 99 81 LYS HG3 H 1.315 0.008 2 904 99 81 LYS HD2 H 1.645 0.015 1 905 99 81 LYS HD3 H 1.645 0.015 1 906 99 81 LYS HE2 H 3.015 0.003 1 907 99 81 LYS HE3 H 3.015 0.003 1 908 99 81 LYS C C 177.130 0.005 1 909 99 81 LYS CA C 56.058 0.070 1 910 99 81 LYS CB C 32.316 0.089 1 911 99 81 LYS CG C 25.076 0.075 1 912 99 81 LYS CD C 28.831 0.150 1 913 99 81 LYS CE C 42.284 0.150 1 914 99 81 LYS N N 120.052 0.042 1 915 100 82 SER H H 7.448 0.014 1 916 100 82 SER HA H 4.041 0.010 1 917 100 82 SER HB2 H 3.534 0.003 2 918 100 82 SER HB3 H 3.290 0.002 2 919 100 82 SER C C 175.099 0.000 1 920 100 82 SER CA C 60.178 0.229 1 921 100 82 SER CB C 64.471 0.166 1 922 100 82 SER N N 114.383 0.058 1 923 101 83 GLY H H 8.016 0.015 1 924 101 83 GLY HA2 H 4.154 0.003 2 925 101 83 GLY HA3 H 3.635 0.005 2 926 101 83 GLY C C 173.693 0.007 1 927 101 83 GLY CA C 45.410 0.081 1 928 101 83 GLY N N 110.127 0.144 1 929 102 84 PHE H H 7.833 0.011 1 930 102 84 PHE HA H 4.521 0.007 1 931 102 84 PHE HB2 H 2.917 0.007 2 932 102 84 PHE HB3 H 2.822 0.003 2 933 102 84 PHE HD1 H 7.108 0.008 1 934 102 84 PHE HD2 H 7.108 0.008 1 935 102 84 PHE HE1 H 7.108 0.010 1 936 102 84 PHE HE2 H 7.108 0.010 1 937 102 84 PHE HZ H 6.635 0.016 1 938 102 84 PHE C C 177.373 0.025 1 939 102 84 PHE CA C 57.094 0.025 1 940 102 84 PHE CB C 39.329 0.193 1 941 102 84 PHE CD1 C 133.330 0.126 1 942 102 84 PHE CD2 C 133.330 0.126 1 943 102 84 PHE CE1 C 130.888 0.144 1 944 102 84 PHE CE2 C 130.888 0.144 1 945 102 84 PHE CZ C 132.643 0.061 1 946 102 84 PHE N N 121.383 0.053 1 947 103 85 LYS H H 8.954 0.015 1 948 103 85 LYS HA H 4.308 0.006 1 949 103 85 LYS HB2 H 1.888 0.006 1 950 103 85 LYS HB3 H 1.888 0.006 1 951 103 85 LYS HG2 H 1.489 0.008 1 952 103 85 LYS HG3 H 1.489 0.008 1 953 103 85 LYS HD2 H 1.695 0.006 1 954 103 85 LYS HD3 H 1.695 0.006 1 955 103 85 LYS HE2 H 3.004 0.014 1 956 103 85 LYS HE3 H 3.004 0.014 1 957 103 85 LYS C C 176.740 0.067 1 958 103 85 LYS CA C 57.049 0.246 1 959 103 85 LYS CB C 32.180 0.087 1 960 103 85 LYS CG C 24.918 0.150 1 961 103 85 LYS CD C 28.957 0.156 1 962 103 85 LYS CE C 42.215 0.150 1 963 103 85 LYS N N 121.006 0.150 1 964 104 86 GLY H H 7.582 0.009 1 965 104 86 GLY HA2 H 3.865 0.006 2 966 104 86 GLY HA3 H 4.339 0.005 2 967 104 86 GLY C C 171.162 0.006 1 968 104 86 GLY CA C 44.812 0.034 1 969 104 86 GLY N N 105.139 0.080 1 970 105 87 ILE H H 9.621 0.018 1 971 105 87 ILE HA H 4.657 0.013 1 972 105 87 ILE HB H 1.783 0.007 1 973 105 87 ILE HG12 H 1.808 0.013 2 974 105 87 ILE HG13 H 0.888 0.010 2 975 105 87 ILE HG2 H 1.050 0.006 1 976 105 87 ILE HD1 H 0.451 0.005 1 977 105 87 ILE C C 175.431 0.007 1 978 105 87 ILE CA C 61.324 0.132 1 979 105 87 ILE CB C 40.582 0.067 1 980 105 87 ILE CG1 C 27.700 0.134 1 981 105 87 ILE CG2 C 19.093 0.091 1 982 105 87 ILE CD1 C 15.446 0.170 1 983 105 87 ILE N N 120.318 0.075 1 984 106 88 SER H H 9.051 0.012 1 985 106 88 SER HA H 4.928 0.020 1 986 106 88 SER HB2 H 3.783 0.008 2 987 106 88 SER HB3 H 3.013 0.010 2 988 106 88 SER C C 172.879 0.000 1 989 106 88 SER CA C 60.156 0.159 1 990 106 88 SER CB C 66.004 0.124 1 991 106 88 SER N N 121.427 0.071 1 992 107 89 SER H H 8.001 0.015 1 993 107 89 SER HA H 4.260 0.005 1 994 107 89 SER HB2 H 4.303 0.008 2 995 107 89 SER HB3 H 3.930 0.004 2 996 107 89 SER C C 172.946 0.009 1 997 107 89 SER CA C 60.026 0.111 1 998 107 89 SER CB C 64.965 0.142 1 999 107 89 SER N N 109.343 0.098 1 1000 108 90 ILE H H 9.102 0.014 1 1001 108 90 ILE HA H 5.462 0.012 1 1002 108 90 ILE HB H 1.868 0.011 1 1003 108 90 ILE HG12 H 1.539 0.008 2 1004 108 90 ILE HG13 H 1.085 0.013 2 1005 108 90 ILE HG2 H 1.249 0.011 1 1006 108 90 ILE HD1 H 0.796 0.009 1 1007 108 90 ILE C C 174.230 0.000 1 1008 108 90 ILE CA C 61.277 0.060 1 1009 108 90 ILE CB C 44.475 0.111 1 1010 108 90 ILE CG1 C 28.342 0.158 1 1011 108 90 ILE CG2 C 18.977 0.134 1 1012 108 90 ILE CD1 C 14.468 0.033 1 1013 108 90 ILE N N 118.441 0.050 1 1014 109 91 LYS H H 10.199 0.004 1 1015 109 91 LYS HA H 5.069 0.014 1 1016 109 91 LYS HB2 H 2.102 0.013 2 1017 109 91 LYS HB3 H 1.726 0.015 2 1018 109 91 LYS HG2 H 1.466 0.007 2 1019 109 91 LYS HG3 H 1.108 0.016 2 1020 109 91 LYS HD2 H 1.409 0.007 2 1021 109 91 LYS HD3 H 1.281 0.012 2 1022 109 91 LYS HE2 H 2.275 0.009 2 1023 109 91 LYS HE3 H 2.096 0.008 2 1024 109 91 LYS C C 173.441 0.004 1 1025 109 91 LYS CA C 54.662 0.025 1 1026 109 91 LYS CB C 38.291 0.079 1 1027 109 91 LYS CG C 25.753 0.165 1 1028 109 91 LYS CD C 29.553 0.079 1 1029 109 91 LYS CE C 41.404 0.135 1 1030 109 91 LYS N N 128.619 0.151 1 1031 110 92 ARG H H 8.767 0.005 1 1032 110 92 ARG HA H 3.448 0.012 1 1033 110 92 ARG HB2 H 1.469 0.012 2 1034 110 92 ARG HB3 H 0.601 0.011 2 1035 110 92 ARG HG2 H 0.146 0.010 2 1036 110 92 ARG HG3 H 0.806 0.016 2 1037 110 92 ARG HD2 H 2.899 0.011 2 1038 110 92 ARG HD3 H 2.604 0.013 2 1039 110 92 ARG C C 174.993 0.004 1 1040 110 92 ARG CA C 55.923 0.127 1 1041 110 92 ARG CB C 30.685 0.083 1 1042 110 92 ARG CG C 26.921 0.161 1 1043 110 92 ARG CD C 43.382 0.160 1 1044 110 92 ARG N N 128.991 0.155 1 1045 111 93 CYS H H 8.759 0.021 1 1046 111 93 CYS HA H 5.226 0.011 1 1047 111 93 CYS HB2 H 3.347 0.018 2 1048 111 93 CYS HB3 H 3.104 0.007 2 1049 111 93 CYS C C 172.105 0.008 1 1050 111 93 CYS CA C 55.686 0.082 1 1051 111 93 CYS CB C 49.266 0.130 1 1052 111 93 CYS N N 127.900 0.141 1 1053 112 94 ILE H H 8.514 0.018 1 1054 112 94 ILE HA H 4.871 0.016 1 1055 112 94 ILE HB H 1.703 0.008 1 1056 112 94 ILE HG12 H 1.389 0.016 2 1057 112 94 ILE HG13 H 1.011 0.010 2 1058 112 94 ILE HG2 H 0.748 0.014 1 1059 112 94 ILE HD1 H 0.709 0.015 1 1060 112 94 ILE C C 173.871 0.013 1 1061 112 94 ILE CA C 59.675 0.107 1 1062 112 94 ILE CB C 42.839 0.107 1 1063 112 94 ILE CG1 C 26.764 0.139 1 1064 112 94 ILE CG2 C 18.878 0.169 1 1065 112 94 ILE CD1 C 14.249 0.081 1 1066 112 94 ILE N N 117.815 0.203 1 1067 113 95 GLN H H 9.232 0.010 1 1068 113 95 GLN HA H 5.355 0.011 1 1069 113 95 GLN HB2 H 2.040 0.015 2 1070 113 95 GLN HB3 H 1.553 0.010 2 1071 113 95 GLN HG2 H 2.381 0.011 2 1072 113 95 GLN HG3 H 1.913 0.009 2 1073 113 95 GLN HE21 H 7.336 0.008 2 1074 113 95 GLN HE22 H 7.070 0.015 2 1075 113 95 GLN C C 176.228 0.007 1 1076 113 95 GLN CA C 53.607 0.039 1 1077 113 95 GLN CB C 31.777 0.146 1 1078 113 95 GLN CG C 33.748 0.113 1 1079 113 95 GLN N N 123.836 0.091 1 1080 113 95 GLN NE2 N 112.558 0.168 1 1081 114 96 THR H H 9.077 0.013 1 1082 114 96 THR HA H 4.520 0.010 1 1083 114 96 THR HB H 4.679 0.015 1 1084 114 96 THR HG2 H 1.205 0.006 1 1085 114 96 THR C C 177.136 0.000 1 1086 114 96 THR CA C 61.119 0.205 1 1087 114 96 THR CB C 70.867 0.074 1 1088 114 96 THR CG2 C 22.285 0.042 1 1089 114 96 THR N N 118.262 0.101 1 1090 115 97 LYS HA H 4.039 0.011 1 1091 115 97 LYS HB2 H 1.910 0.015 2 1092 115 97 LYS HB3 H 1.869 0.021 2 1093 115 97 LYS HG2 H 1.478 0.004 1 1094 115 97 LYS HG3 H 1.478 0.004 1 1095 115 97 LYS HD2 H 1.699 0.005 1 1096 115 97 LYS HD3 H 1.699 0.005 1 1097 115 97 LYS HE2 H 3.008 0.003 1 1098 115 97 LYS HE3 H 3.008 0.003 1 1099 115 97 LYS CA C 59.242 0.165 1 1100 115 97 LYS CB C 32.097 0.056 1 1101 115 97 LYS CG C 24.698 0.216 1 1102 115 97 LYS CD C 29.064 0.094 1 1103 115 97 LYS CE C 42.118 0.150 1 1104 116 98 ASP H H 7.974 0.010 1 1105 116 98 ASP HA H 4.612 0.012 1 1106 116 98 ASP HB2 H 2.736 0.010 1 1107 116 98 ASP HB3 H 2.736 0.010 1 1108 116 98 ASP C C 176.418 0.002 1 1109 116 98 ASP CA C 53.832 0.136 1 1110 116 98 ASP CB C 40.415 0.190 1 1111 116 98 ASP N N 116.000 0.086 1 1112 117 99 GLY H H 8.148 0.016 1 1113 117 99 GLY HA2 H 4.286 0.011 2 1114 117 99 GLY HA3 H 3.536 0.009 2 1115 117 99 GLY C C 174.433 0.018 1 1116 117 99 GLY CA C 45.293 0.080 1 1117 117 99 GLY N N 108.249 0.075 1 1118 118 100 LYS H H 7.420 0.005 1 1119 118 100 LYS HA H 4.183 0.005 1 1120 118 100 LYS HB2 H 1.748 0.009 1 1121 118 100 LYS HB3 H 1.748 0.009 1 1122 118 100 LYS HG2 H 1.322 0.007 2 1123 118 100 LYS HG3 H 1.240 0.016 2 1124 118 100 LYS HD2 H 1.632 0.015 1 1125 118 100 LYS HD3 H 1.632 0.015 1 1126 118 100 LYS C C 175.042 0.008 1 1127 118 100 LYS CA C 56.413 0.071 1 1128 118 100 LYS CB C 32.909 0.035 1 1129 118 100 LYS CG C 25.160 0.139 1 1130 118 100 LYS CD C 29.097 0.150 1 1131 118 100 LYS CE C 42.327 0.150 1 1132 118 100 LYS N N 122.590 0.105 1 1133 119 101 VAL H H 8.362 0.009 1 1134 119 101 VAL HA H 4.676 0.012 1 1135 119 101 VAL HB H 1.655 0.006 1 1136 119 101 VAL HG1 H 0.621 0.008 1 1137 119 101 VAL HG2 H 0.000 0.008 1 1138 119 101 VAL C C 176.231 0.006 1 1139 119 101 VAL CA C 61.928 0.072 1 1140 119 101 VAL CB C 32.478 0.047 1 1141 119 101 VAL CG1 C 22.523 0.130 1 1142 119 101 VAL CG2 C 20.038 0.039 1 1143 119 101 VAL N N 123.781 0.077 1 1144 120 102 GLU H H 9.101 0.007 1 1145 120 102 GLU HA H 4.736 0.000 1 1146 120 102 GLU HB2 H 1.909 0.015 2 1147 120 102 GLU HB3 H 1.766 0.003 2 1148 120 102 GLU HG2 H 2.083 0.017 2 1149 120 102 GLU HG3 H 2.075 0.010 2 1150 120 102 GLU C C 175.731 0.000 1 1151 120 102 GLU CA C 54.917 0.045 1 1152 120 102 GLU CB C 32.830 0.147 1 1153 120 102 GLU CG C 36.061 0.150 1 1154 120 102 GLU N N 128.008 0.035 1 1155 121 103 CYS H H 8.550 0.007 1 1156 121 103 CYS HA H 4.962 0.007 1 1157 121 103 CYS HB2 H 2.978 0.020 2 1158 121 103 CYS HB3 H 2.926 0.004 2 1159 121 103 CYS C C 173.852 0.001 1 1160 121 103 CYS CA C 53.809 0.092 1 1161 121 103 CYS CB C 44.763 0.094 1 1162 121 103 CYS N N 118.703 0.148 1 1163 122 104 ILE H H 8.537 0.011 1 1164 122 104 ILE HA H 4.184 0.009 1 1165 122 104 ILE HB H 1.857 0.006 1 1166 122 104 ILE HG12 H 1.400 0.010 2 1167 122 104 ILE HG13 H 1.146 0.013 2 1168 122 104 ILE HG2 H 0.880 0.004 1 1169 122 104 ILE HD1 H 0.804 0.009 1 1170 122 104 ILE C C 175.895 0.000 1 1171 122 104 ILE CA C 61.286 0.092 1 1172 122 104 ILE CB C 38.742 0.091 1 1173 122 104 ILE CG1 C 27.194 0.077 1 1174 122 104 ILE CG2 C 17.600 0.170 1 1175 122 104 ILE CD1 C 12.867 0.027 1 1176 122 104 ILE N N 122.626 0.164 1 1177 123 105 ASN HA H 4.687 0.008 1 1178 123 105 ASN HB2 H 2.842 0.007 2 1179 123 105 ASN HB3 H 2.697 0.001 2 1180 123 105 ASN HD21 H 7.585 0.015 2 1181 123 105 ASN HD22 H 6.878 0.005 2 1182 123 105 ASN C C 173.959 0.001 1 1183 123 105 ASN CA C 53.698 0.225 1 1184 123 105 ASN CB C 38.781 0.024 1 1185 123 105 ASN ND2 N 113.215 0.095 1 1186 124 106 GLN H H 7.895 0.008 1 1187 124 106 GLN HA H 4.158 0.011 1 1188 124 106 GLN HB2 H 2.098 0.002 2 1189 124 106 GLN HB3 H 1.894 0.012 2 1190 124 106 GLN HG2 H 2.250 0.008 1 1191 124 106 GLN HG3 H 2.250 0.008 1 1192 124 106 GLN HE21 H 7.506 0.015 2 1193 124 106 GLN HE22 H 6.828 0.018 2 1194 124 106 GLN C C 180.237 0.000 1 1195 124 106 GLN CA C 57.275 0.068 1 1196 124 106 GLN CB C 30.577 0.218 1 1197 124 106 GLN CG C 34.032 0.150 1 1198 124 106 GLN N N 125.580 0.138 1 1199 124 106 GLN NE2 N 112.420 0.176 1 stop_ save_