data_19960 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the human chemokine CCL19 ; _BMRB_accession_number 19960 _BMRB_flat_file_name bmr19960.str _Entry_type original _Submission_date 2014-05-09 _Accession_date 2014-05-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Veldkamp C. T. . 2 Peterson F. C. . 3 Gabel-Eissens S. J. . 4 Gillitzer M. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 471 "13C chemical shifts" 267 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-08 original BMRB . stop_ _Original_release_date 2015-06-08 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the human chemokine CCL19 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Veldkamp C. T.. . 2 Peterson F. C. . 3 Gabel-Eissens S. J. . 4 Gillitzer M. L. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Chemokine CCL19' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Chemokine CCL19' $Human_Chemokine_CCL19 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_Human_Chemokine_CCL19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_Chemokine_CCL19 _Molecular_mass 8814.347 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; GTNDAEDCCLSVTQKPIPGY IVRNFHYLLIKDGCRVPAVV FTTLRGRQLCAPPDQPWVER IIQRLQRTSAKMKRRSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 ASN 4 ASP 5 ALA 6 GLU 7 ASP 8 CYS 9 CYS 10 LEU 11 SER 12 VAL 13 THR 14 GLN 15 LYS 16 PRO 17 ILE 18 PRO 19 GLY 20 TYR 21 ILE 22 VAL 23 ARG 24 ASN 25 PHE 26 HIS 27 TYR 28 LEU 29 LEU 30 ILE 31 LYS 32 ASP 33 GLY 34 CYS 35 ARG 36 VAL 37 PRO 38 ALA 39 VAL 40 VAL 41 PHE 42 THR 43 THR 44 LEU 45 ARG 46 GLY 47 ARG 48 GLN 49 LEU 50 CYS 51 ALA 52 PRO 53 PRO 54 ASP 55 GLN 56 PRO 57 TRP 58 VAL 59 GLU 60 ARG 61 ILE 62 ILE 63 GLN 64 ARG 65 LEU 66 GLN 67 ARG 68 THR 69 SER 70 ALA 71 LYS 72 MET 73 LYS 74 ARG 75 ARG 76 SER 77 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 2MP1 "Solution Structure Of The Human Chemokine Ccl19" 100.00 77 100.00 100.00 4.36e-49 DBJ BAA20383 "EBI1-ligand chemokine [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 DBJ BAG34886 "unnamed protein product [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 DBJ BAJ20579 "chemokine (C-C motif) ligand 19 [synthetic construct]" 100.00 98 100.00 100.00 1.57e-49 EMBL CAA11307 "EBI1-ligand chemokine [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 EMBL CAG33149 "CCL19 [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 GB AAC23905 "beta chemokine Exodus-3 [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 GB AAC50944 "macrophage inflammatory protein 3 beta [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 GB AAH27968 "Chemokine (C-C motif) ligand 19 [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 GB AAS20190 "macrophage inflamatory protein 3 beta [synthetic construct]" 100.00 98 100.00 100.00 1.57e-49 GB ABK41949 "chemokine (C-C motif) ligand 19 [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 REF NP_006265 "C-C motif chemokine 19 precursor [Homo sapiens]" 100.00 98 100.00 100.00 1.57e-49 REF XP_001164037 "PREDICTED: C-C motif chemokine 19 [Pan troglodytes]" 100.00 98 98.70 100.00 5.15e-49 REF XP_002819711 "PREDICTED: C-C motif chemokine 19 isoform X2 [Pongo abelii]" 100.00 98 97.40 97.40 5.25e-47 REF XP_003829861 "PREDICTED: C-C motif chemokine 19 [Pan paniscus]" 100.00 98 98.70 100.00 5.15e-49 REF XP_004048020 "PREDICTED: c-C motif chemokine 19 [Gorilla gorilla gorilla]" 100.00 98 100.00 100.00 1.57e-49 SP Q99731 "RecName: Full=C-C motif chemokine 19; AltName: Full=Beta-chemokine exodus-3; AltName: Full=CK beta-11; AltName: Full=Epstein-Ba" 100.00 98 100.00 100.00 1.57e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Human_Chemokine_CCL19 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Human_Chemokine_CCL19 'recombinant technology' . Escherichia coli . pQE30-SMT3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '0.515mM CCL19-U-15N/13C pH 5.6 25mM deuterated MES buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Chemokine_CCL19 0.515 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-99% 2H]' 'dueterated MES' 25 mM '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name Xplor-NIH _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TopSpin _Version 3.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller, R.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name Cyana _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY (AROMATIC)' _Sample_label $sample 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' 6 . mM pH 5.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' '3D 13C-separated NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human Chemokine CCL19' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.030 0.02 1 2 1 1 GLY HA3 H 4.030 0.02 1 3 1 1 GLY CA C 43.816 0.1 1 4 2 2 THR H H 8.668 0.02 1 5 2 2 THR HA H 4.390 0.02 1 6 2 2 THR HB H 4.289 0.02 1 7 2 2 THR HG2 H 1.278 0.02 1 8 2 2 THR CA C 62.880 0.1 1 9 2 2 THR CB C 69.901 0.1 1 10 2 2 THR CG2 C 21.888 0.1 1 11 2 2 THR N N 114.055 0.1 1 12 3 3 ASN H H 8.692 0.02 1 13 3 3 ASN HA H 4.835 0.02 1 14 3 3 ASN HB2 H 2.946 0.02 2 15 3 3 ASN HB3 H 2.818 0.02 2 16 3 3 ASN HD21 H 7.678 0.02 2 17 3 3 ASN HD22 H 6.981 0.02 2 18 3 3 ASN CA C 53.515 0.1 1 19 3 3 ASN CB C 39.132 0.1 1 20 3 3 ASN N N 120.488 0.1 1 21 3 3 ASN ND2 N 112.363 0.1 1 22 4 4 ASP H H 8.247 0.02 1 23 4 4 ASP HA H 4.662 0.02 1 24 4 4 ASP HB2 H 2.776 0.02 2 25 4 4 ASP HB3 H 2.702 0.02 2 26 4 4 ASP CA C 54.853 0.1 1 27 4 4 ASP CB C 41.473 0.1 1 28 4 4 ASP N N 120.690 0.1 1 29 5 5 ALA H H 8.243 0.02 1 30 5 5 ALA HA H 4.370 0.02 1 31 5 5 ALA HB H 1.453 0.02 1 32 5 5 ALA CA C 52.958 0.1 1 33 5 5 ALA CB C 19.623 0.1 1 34 5 5 ALA N N 123.647 0.1 1 35 6 6 GLU H H 8.335 0.02 1 36 6 6 GLU HA H 4.329 0.02 1 37 6 6 GLU HB2 H 2.115 0.02 2 38 6 6 GLU HB3 H 1.992 0.02 2 39 6 6 GLU HG2 H 2.346 0.02 1 40 6 6 GLU HG3 H 2.346 0.02 1 41 6 6 GLU CA C 56.860 0.1 1 42 6 6 GLU CB C 30.436 0.1 1 43 6 6 GLU CG C 35.978 0.1 1 44 6 6 GLU N N 119.584 0.1 1 45 7 7 ASP H H 8.377 0.02 1 46 7 7 ASP HA H 4.723 0.02 1 47 7 7 ASP HB2 H 2.806 0.02 2 48 7 7 ASP HB3 H 2.681 0.02 2 49 7 7 ASP CA C 54.407 0.1 1 50 7 7 ASP CB C 41.473 0.1 1 51 7 7 ASP N N 120.581 0.1 1 52 8 8 CYS H H 8.036 0.02 1 53 8 8 CYS HA H 4.514 0.02 1 54 8 8 CYS HB2 H 3.352 0.02 2 55 8 8 CYS HB3 H 2.787 0.02 2 56 8 8 CYS CA C 55.968 0.1 1 57 8 8 CYS CB C 39.801 0.1 1 58 8 8 CYS N N 116.978 0.1 1 59 9 9 CYS H H 8.519 0.02 1 60 9 9 CYS HA H 4.627 0.02 1 61 9 9 CYS HB2 H 3.093 0.02 1 62 9 9 CYS HB3 H 3.093 0.02 1 63 9 9 CYS CA C 57.640 0.1 1 64 9 9 CYS CB C 44.200 0.1 1 65 9 9 CYS N N 119.855 0.1 1 66 10 10 LEU H H 8.941 0.02 1 67 10 10 LEU HA H 4.389 0.02 1 68 10 10 LEU HB2 H 1.769 0.02 2 69 10 10 LEU HB3 H 1.705 0.02 2 70 10 10 LEU HG H 1.750 0.02 1 71 10 10 LEU HD1 H 1.010 0.02 2 72 10 10 LEU HD2 H 0.914 0.02 2 73 10 10 LEU CA C 56.024 0.1 1 74 10 10 LEU CB C 42.811 0.1 1 75 10 10 LEU CG C 27.797 0.1 1 76 10 10 LEU CD1 C 25.183 0.1 1 77 10 10 LEU CD2 C 23.365 0.1 1 78 10 10 LEU N N 122.580 0.1 1 79 11 11 SER H H 7.825 0.02 1 80 11 11 SER HA H 4.603 0.02 1 81 11 11 SER HB2 H 3.930 0.02 1 82 11 11 SER HB3 H 3.930 0.02 1 83 11 11 SER CA C 57.027 0.1 1 84 11 11 SER CB C 65.107 0.1 1 85 11 11 SER N N 111.403 0.1 1 86 12 12 VAL H H 8.348 0.02 1 87 12 12 VAL HA H 4.598 0.02 1 88 12 12 VAL HB H 1.886 0.02 1 89 12 12 VAL HG1 H 0.817 0.02 2 90 12 12 VAL HG2 H 0.890 0.02 2 91 12 12 VAL CA C 60.037 0.1 1 92 12 12 VAL CB C 35.230 0.1 1 93 12 12 VAL CG1 C 22.456 0.1 1 94 12 12 VAL CG2 C 19.389 0.1 1 95 12 12 VAL N N 114.616 0.1 1 96 13 13 THR H H 8.519 0.02 1 97 13 13 THR HA H 4.575 0.02 1 98 13 13 THR HB H 4.465 0.02 1 99 13 13 THR HG2 H 1.620 0.02 1 100 13 13 THR CA C 62.211 0.1 1 101 13 13 THR CB C 70.124 0.1 1 102 13 13 THR CG2 C 20.979 0.1 1 103 13 13 THR N N 118.420 0.1 1 104 14 14 GLN H H 8.572 0.02 1 105 14 14 GLN HA H 4.649 0.02 1 106 14 14 GLN HB2 H 2.462 0.02 2 107 14 14 GLN HB3 H 2.052 0.02 2 108 14 14 GLN HG2 H 2.606 0.02 2 109 14 14 GLN HG3 H 2.537 0.02 2 110 14 14 GLN HE21 H 7.612 0.02 2 111 14 14 GLN HE22 H 7.007 0.02 2 112 14 14 GLN CA C 56.024 0.1 1 113 14 14 GLN CB C 29.991 0.1 1 114 14 14 GLN CG C 34.046 0.1 1 115 14 14 GLN N N 122.597 0.1 1 116 14 14 GLN NE2 N 112.706 0.1 1 117 15 15 LYS H H 7.931 0.02 1 118 15 15 LYS HA H 4.606 0.02 1 119 15 15 LYS HB2 H 1.736 0.02 2 120 15 15 LYS HB3 H 1.679 0.02 2 121 15 15 LYS HG2 H 1.413 0.02 1 122 15 15 LYS HG3 H 1.413 0.02 1 123 15 15 LYS HD2 H 1.706 0.02 1 124 15 15 LYS HD3 H 1.706 0.02 1 125 15 15 LYS HE2 H 3.030 0.02 1 126 15 15 LYS HE3 H 3.030 0.02 1 127 15 15 LYS CA C 53.516 0.1 1 128 15 15 LYS CB C 33.131 0.1 1 129 15 15 LYS CG C 24.719 0.1 1 130 15 15 LYS CD C 29.249 0.1 1 131 15 15 LYS CE C 42.191 0.1 1 132 15 15 LYS N N 123.136 0.1 1 133 16 16 PRO HA H 4.870 0.02 1 134 16 16 PRO HB2 H 2.463 0.02 2 135 16 16 PRO HB3 H 2.064 0.02 2 136 16 16 PRO HG2 H 2.285 0.02 2 137 16 16 PRO HG3 H 2.162 0.02 2 138 16 16 PRO HD2 H 4.175 0.02 2 139 16 16 PRO HD3 H 3.555 0.02 2 140 16 16 PRO CA C 60.310 0.1 1 141 16 16 PRO CB C 31.837 0.1 1 142 16 16 PRO CG C 27.954 0.1 1 143 16 16 PRO CD C 50.604 0.1 1 144 17 17 ILE HA H 4.378 0.02 1 145 17 17 ILE HB H 1.616 0.02 1 146 17 17 ILE HG12 H 1.573 0.02 2 147 17 17 ILE HG13 H 1.087 0.02 2 148 17 17 ILE HG2 H 0.839 0.02 1 149 17 17 ILE HD1 H 0.889 0.02 1 150 17 17 ILE CA C 57.722 0.1 1 151 17 17 ILE CB C 40.250 0.1 1 152 17 17 ILE CG1 C 26.337 0.1 1 153 17 17 ILE CG2 C 17.600 0.1 1 154 17 17 ILE CD1 C 15.335 0.1 1 155 18 18 PRO HA H 4.306 0.02 1 156 18 18 PRO HB2 H 2.167 0.02 2 157 18 18 PRO HB3 H 1.354 0.02 2 158 18 18 PRO HG2 H 1.937 0.02 1 159 18 18 PRO HG3 H 1.937 0.02 1 160 18 18 PRO HD2 H 3.705 0.02 2 161 18 18 PRO HD3 H 3.460 0.02 2 162 18 18 PRO CA C 62.545 0.1 1 163 18 18 PRO CB C 32.332 0.1 1 164 18 18 PRO CG C 27.797 0.1 1 165 18 18 PRO CD C 50.600 0.1 1 166 19 19 GLY H H 8.523 0.02 1 167 19 19 GLY HA2 H 4.030 0.02 2 168 19 19 GLY HA3 H 3.532 0.02 2 169 19 19 GLY CA C 47.941 0.1 1 170 19 19 GLY N N 109.460 0.1 1 171 20 20 TYR H H 7.429 0.02 1 172 20 20 TYR HA H 4.516 0.02 1 173 20 20 TYR HB2 H 3.370 0.02 2 174 20 20 TYR HB3 H 3.038 0.02 2 175 20 20 TYR HD1 H 7.145 0.02 1 176 20 20 TYR HD2 H 7.145 0.02 1 177 20 20 TYR HE1 H 6.886 0.02 1 178 20 20 TYR HE2 H 6.886 0.02 1 179 20 20 TYR CA C 58.643 0.1 1 180 20 20 TYR CB C 37.125 0.1 1 181 20 20 TYR CD2 C 133.600 0.1 1 182 20 20 TYR CE2 C 119.105 0.1 1 183 20 20 TYR N N 114.046 0.1 1 184 21 21 ILE H H 6.841 0.02 1 185 21 21 ILE HA H 4.547 0.02 1 186 21 21 ILE HB H 2.269 0.02 1 187 21 21 ILE HG12 H 1.455 0.02 2 188 21 21 ILE HG13 H 1.087 0.02 2 189 21 21 ILE HG2 H 0.754 0.02 1 190 21 21 ILE HD1 H 0.906 0.02 1 191 21 21 ILE CA C 61.430 0.1 1 192 21 21 ILE CB C 39.132 0.1 1 193 21 21 ILE CG1 C 26.320 0.1 1 194 21 21 ILE CG2 C 17.798 0.1 1 195 21 21 ILE CD1 C 14.276 0.1 1 196 21 21 ILE N N 114.194 0.1 1 197 22 22 VAL H H 7.445 0.02 1 198 22 22 VAL HA H 3.825 0.02 1 199 22 22 VAL HB H 1.982 0.02 1 200 22 22 VAL HG1 H 0.574 0.02 2 201 22 22 VAL HG2 H 0.918 0.02 2 202 22 22 VAL CA C 64.608 0.1 1 203 22 22 VAL CB C 32.332 0.1 1 204 22 22 VAL CG1 C 22.570 0.1 1 205 22 22 VAL CG2 C 23.748 0.1 1 206 22 22 VAL N N 121.459 0.1 1 207 23 23 ARG H H 9.418 0.02 1 208 23 23 ARG HA H 4.599 0.02 1 209 23 23 ARG HB2 H 1.732 0.02 2 210 23 23 ARG HB3 H 1.675 0.02 2 211 23 23 ARG HG2 H 1.677 0.02 2 212 23 23 ARG HG3 H 1.590 0.02 2 213 23 23 ARG HD2 H 3.308 0.02 2 214 23 23 ARG HD3 H 3.239 0.02 2 215 23 23 ARG CA C 56.302 0.1 1 216 23 23 ARG CB C 33.455 0.1 1 217 23 23 ARG CG C 26.774 0.1 1 218 23 23 ARG CD C 43.818 0.1 1 219 23 23 ARG N N 125.455 0.1 1 220 24 24 ASN H H 8.007 0.02 1 221 24 24 ASN HA H 5.074 0.02 1 222 24 24 ASN HB2 H 2.963 0.02 2 223 24 24 ASN HB3 H 2.873 0.02 2 224 24 24 ASN HD21 H 7.676 0.02 2 225 24 24 ASN HD22 H 7.001 0.02 2 226 24 24 ASN CA C 52.735 0.1 1 227 24 24 ASN CB C 42.254 0.1 1 228 24 24 ASN N N 114.237 0.1 1 229 24 24 ASN ND2 N 113.200 0.1 1 230 25 25 PHE H H 8.592 0.02 1 231 25 25 PHE HA H 6.029 0.02 1 232 25 25 PHE HB2 H 2.944 0.02 2 233 25 25 PHE HB3 H 2.632 0.02 2 234 25 25 PHE HD1 H 7.165 0.02 1 235 25 25 PHE HD2 H 7.165 0.02 1 236 25 25 PHE HE1 H 6.752 0.02 1 237 25 25 PHE HE2 H 6.752 0.02 1 238 25 25 PHE HZ H 7.392 0.02 1 239 25 25 PHE CA C 56.135 0.1 1 240 25 25 PHE CB C 44.483 0.1 1 241 25 25 PHE CD1 C 131.530 0.1 1 242 25 25 PHE CE1 C 131.530 0.1 1 243 25 25 PHE CZ C 131.271 0.1 1 244 25 25 PHE N N 117.196 0.1 1 245 26 26 HIS H H 8.392 0.02 1 246 26 26 HIS HA H 4.416 0.02 1 247 26 26 HIS HB2 H 3.219 0.02 2 248 26 26 HIS HB3 H 3.154 0.02 2 249 26 26 HIS HD2 H 7.097 0.02 1 250 26 26 HIS HE1 H 8.474 0.02 1 251 26 26 HIS CA C 55.355 0.1 1 252 26 26 HIS CB C 31.551 0.1 1 253 26 26 HIS CD2 C 120.400 0.1 1 254 26 26 HIS CE1 C 136.707 0.1 1 255 26 26 HIS N N 114.697 0.1 1 256 27 27 TYR H H 9.153 0.02 1 257 27 27 TYR HA H 4.813 0.02 1 258 27 27 TYR HB2 H 2.998 0.02 1 259 27 27 TYR HB3 H 2.998 0.02 1 260 27 27 TYR HD1 H 7.238 0.02 1 261 27 27 TYR HD2 H 7.238 0.02 1 262 27 27 TYR HE1 H 6.852 0.02 1 263 27 27 TYR HE2 H 6.852 0.02 1 264 27 27 TYR CA C 59.535 0.1 1 265 27 27 TYR CB C 40.024 0.1 1 266 27 27 TYR CD2 C 133.083 0.1 1 267 27 27 TYR CE2 C 118.329 0.1 1 268 27 27 TYR N N 122.979 0.1 1 269 28 28 LEU H H 8.840 0.02 1 270 28 28 LEU HA H 4.730 0.02 1 271 28 28 LEU HB2 H 1.834 0.02 2 272 28 28 LEU HB3 H 1.620 0.02 2 273 28 28 LEU HG H 1.511 0.02 1 274 28 28 LEU HD1 H 0.972 0.02 2 275 28 28 LEU HD2 H 1.003 0.02 2 276 28 28 LEU CA C 54.630 0.1 1 277 28 28 LEU CB C 44.595 0.1 1 278 28 28 LEU CG C 27.001 0.1 1 279 28 28 LEU CD1 C 26.888 0.1 1 280 28 28 LEU CD2 C 24.161 0.1 1 281 28 28 LEU N N 125.472 0.1 1 282 29 29 LEU H H 9.435 0.02 1 283 29 29 LEU HA H 4.710 0.02 1 284 29 29 LEU HB2 H 1.956 0.02 2 285 29 29 LEU HB3 H 1.756 0.02 2 286 29 29 LEU HG H 1.775 0.02 1 287 29 29 LEU HD1 H 0.890 0.02 2 288 29 29 LEU HD2 H 0.957 0.02 2 289 29 29 LEU CA C 53.794 0.1 1 290 29 29 LEU CB C 43.814 0.1 1 291 29 29 LEU CG C 27.797 0.1 1 292 29 29 LEU CD1 C 25.524 0.1 1 293 29 29 LEU CD2 C 22.911 0.1 1 294 29 29 LEU N N 123.976 0.1 1 295 30 30 ILE H H 8.195 0.02 1 296 30 30 ILE HA H 4.365 0.02 1 297 30 30 ILE HB H 1.929 0.02 1 298 30 30 ILE HG12 H 1.527 0.02 2 299 30 30 ILE HG13 H 1.356 0.02 2 300 30 30 ILE HG2 H 0.952 0.02 1 301 30 30 ILE HD1 H 0.913 0.02 1 302 30 30 ILE CA C 64.273 0.1 1 303 30 30 ILE CB C 37.348 0.1 1 304 30 30 ILE CG1 C 29.047 0.1 1 305 30 30 ILE CG2 C 17.584 0.1 1 306 30 30 ILE CD1 C 12.684 0.1 1 307 30 30 ILE N N 123.633 0.1 1 308 31 31 LYS H H 8.269 0.02 1 309 31 31 LYS HA H 4.317 0.02 1 310 31 31 LYS HB2 H 1.912 0.02 1 311 31 31 LYS HB3 H 1.912 0.02 1 312 31 31 LYS HG2 H 1.445 0.02 2 313 31 31 LYS HG3 H 1.367 0.02 2 314 31 31 LYS HD2 H 1.732 0.02 2 315 31 31 LYS HD3 H 1.666 0.02 2 316 31 31 LYS HE2 H 3.044 0.02 2 317 31 31 LYS HE3 H 2.997 0.02 2 318 31 31 LYS CA C 57.919 0.1 1 319 31 31 LYS CB C 31.886 0.1 1 320 31 31 LYS CG C 24.274 0.1 1 321 31 31 LYS CD C 29.501 0.1 1 322 31 31 LYS CE C 42.454 0.1 1 323 31 31 LYS N N 119.398 0.1 1 324 32 32 ASP H H 7.641 0.02 1 325 32 32 ASP HA H 4.752 0.02 1 326 32 32 ASP HB2 H 2.899 0.02 2 327 32 32 ASP HB3 H 2.986 0.02 2 328 32 32 ASP CA C 55.689 0.1 1 329 32 32 ASP CB C 42.031 0.1 1 330 32 32 ASP N N 118.993 0.1 1 331 33 33 GLY H H 8.234 0.02 1 332 33 33 GLY HA2 H 4.370 0.02 2 333 33 33 GLY HA3 H 3.812 0.02 2 334 33 33 GLY CA C 45.266 0.1 1 335 33 33 GLY N N 106.885 0.1 1 336 34 34 CYS H H 7.352 0.02 1 337 34 34 CYS HA H 5.036 0.02 1 338 34 34 CYS HB2 H 3.408 0.02 2 339 34 34 CYS HB3 H 2.330 0.02 2 340 34 34 CYS CA C 52.512 0.1 1 341 34 34 CYS CB C 38.017 0.1 1 342 34 34 CYS N N 118.799 0.1 1 343 35 35 ARG H H 8.433 0.02 1 344 35 35 ARG HA H 4.232 0.02 1 345 35 35 ARG HB2 H 1.921 0.02 1 346 35 35 ARG HB3 H 1.921 0.02 1 347 35 35 ARG HG2 H 1.758 0.02 1 348 35 35 ARG HG3 H 1.758 0.02 1 349 35 35 ARG HD2 H 3.283 0.02 1 350 35 35 ARG HD3 H 3.283 0.02 1 351 35 35 ARG CA C 58.030 0.1 1 352 35 35 ARG CB C 31.105 0.1 1 353 35 35 ARG CG C 27.797 0.1 1 354 35 35 ARG CD C 43.590 0.1 1 355 35 35 ARG N N 121.464 0.1 1 356 36 36 VAL H H 8.106 0.02 1 357 36 36 VAL HA H 4.450 0.02 1 358 36 36 VAL HB H 2.161 0.02 1 359 36 36 VAL HG1 H 0.883 0.02 2 360 36 36 VAL HG2 H 0.803 0.02 2 361 36 36 VAL CA C 59.016 0.1 1 362 36 36 VAL CB C 33.131 0.1 1 363 36 36 VAL CG1 C 20.512 0.1 1 364 36 36 VAL CG2 C 21.159 0.1 1 365 36 36 VAL N N 119.987 0.1 1 366 37 37 PRO HA H 4.640 0.02 1 367 37 37 PRO HB2 H 2.351 0.02 2 368 37 37 PRO HB3 H 1.985 0.02 2 369 37 37 PRO HG2 H 2.184 0.02 2 370 37 37 PRO HG3 H 2.063 0.02 2 371 37 37 PRO HD2 H 3.841 0.02 2 372 37 37 PRO HD3 H 3.772 0.02 2 373 37 37 PRO CA C 62.545 0.1 1 374 37 37 PRO CB C 33.224 0.1 1 375 37 37 PRO CG C 27.569 0.1 1 376 37 37 PRO CD C 50.600 0.1 1 377 38 38 ALA H H 8.294 0.02 1 378 38 38 ALA HA H 4.796 0.02 1 379 38 38 ALA HB H 1.378 0.02 1 380 38 38 ALA CA C 52.010 0.1 1 381 38 38 ALA CB C 25.085 0.1 1 382 38 38 ALA N N 120.571 0.1 1 383 39 39 VAL H H 8.610 0.02 1 384 39 39 VAL HA H 4.157 0.02 1 385 39 39 VAL HB H 1.243 0.02 1 386 39 39 VAL HG1 H 0.473 0.02 2 387 39 39 VAL HG2 H -0.037 0.02 2 388 39 39 VAL CA C 61.542 0.1 1 389 39 39 VAL CB C 33.892 0.1 1 390 39 39 VAL CG1 C 22.456 0.1 1 391 39 39 VAL CG2 C 20.979 0.1 1 392 39 39 VAL N N 119.399 0.1 1 393 40 40 VAL H H 8.757 0.02 1 394 40 40 VAL HA H 4.778 0.02 1 395 40 40 VAL HB H 1.279 0.02 1 396 40 40 VAL HG1 H 0.851 0.02 2 397 40 40 VAL HG2 H 0.807 0.02 2 398 40 40 VAL CA C 60.706 0.1 1 399 40 40 VAL CB C 33.001 0.1 1 400 40 40 VAL CG1 C 22.002 0.1 1 401 40 40 VAL CG2 C 21.661 0.1 1 402 40 40 VAL N N 125.524 0.1 1 403 41 41 PHE H H 9.418 0.02 1 404 41 41 PHE HA H 5.686 0.02 1 405 41 41 PHE HB2 H 3.165 0.02 2 406 41 41 PHE HB3 H 2.983 0.02 2 407 41 41 PHE HD1 H 7.308 0.02 1 408 41 41 PHE HD2 H 7.308 0.02 1 409 41 41 PHE HE1 H 6.954 0.02 1 410 41 41 PHE HE2 H 6.954 0.02 1 411 41 41 PHE HZ H 7.268 0.02 1 412 41 41 PHE CA C 55.522 0.1 1 413 41 41 PHE CB C 41.696 0.1 1 414 41 41 PHE CD2 C 131.271 0.1 1 415 41 41 PHE CE2 C 131.271 0.1 1 416 41 41 PHE CZ C 130.236 0.1 1 417 41 41 PHE N N 127.897 0.1 1 418 42 42 THR H H 8.532 0.02 1 419 42 42 THR HA H 5.525 0.02 1 420 42 42 THR HB H 3.961 0.02 1 421 42 42 THR HG2 H 1.395 0.02 1 422 42 42 THR CA C 61.653 0.1 1 423 42 42 THR CB C 70.347 0.1 1 424 42 42 THR CG2 C 21.888 0.1 1 425 42 42 THR N N 118.170 0.1 1 426 43 43 THR H H 9.514 0.02 1 427 43 43 THR HA H 5.420 0.02 1 428 43 43 THR HB H 4.948 0.02 1 429 43 43 THR HG2 H 1.228 0.02 1 430 43 43 THR CA C 61.123 0.1 1 431 43 43 THR CB C 71.537 0.1 1 432 43 43 THR CG2 C 21.547 0.1 1 433 43 43 THR N N 118.792 0.1 1 434 44 44 LEU H H 8.782 0.02 1 435 44 44 LEU HA H 4.089 0.02 1 436 44 44 LEU HB2 H 1.985 0.02 2 437 44 44 LEU HB3 H 1.723 0.02 2 438 44 44 LEU HG H 1.776 0.02 1 439 44 44 LEU HD1 H 1.112 0.02 2 440 44 44 LEU HD2 H 0.958 0.02 2 441 44 44 LEU CA C 58.420 0.1 1 442 44 44 LEU CB C 42.031 0.1 1 443 44 44 LEU CG C 27.683 0.1 1 444 44 44 LEU CD1 C 25.524 0.1 1 445 44 44 LEU CD2 C 23.138 0.1 1 446 44 44 LEU N N 120.736 0.1 1 447 45 45 ARG H H 7.924 0.02 1 448 45 45 ARG HA H 4.523 0.02 1 449 45 45 ARG HB2 H 2.215 0.02 2 450 45 45 ARG HB3 H 1.881 0.02 2 451 45 45 ARG HG2 H 1.850 0.02 2 452 45 45 ARG HG3 H 1.748 0.02 2 453 45 45 ARG HD2 H 3.328 0.02 1 454 45 45 ARG HD3 H 3.328 0.02 1 455 45 45 ARG CA C 56.247 0.1 1 456 45 45 ARG CB C 30.325 0.1 1 457 45 45 ARG CG C 28.365 0.1 1 458 45 45 ARG CD C 43.818 0.1 1 459 45 45 ARG N N 114.893 0.1 1 460 46 46 GLY H H 8.183 0.02 1 461 46 46 GLY HA2 H 4.307 0.02 2 462 46 46 GLY HA3 H 3.599 0.02 2 463 46 46 GLY CA C 45.823 0.1 1 464 46 46 GLY N N 108.124 0.1 1 465 47 47 ARG H H 7.379 0.02 1 466 47 47 ARG HA H 4.496 0.02 1 467 47 47 ARG HB2 H 1.920 0.02 2 468 47 47 ARG HB3 H 1.872 0.02 2 469 47 47 ARG HG2 H 1.615 0.02 1 470 47 47 ARG HG3 H 1.615 0.02 1 471 47 47 ARG HD2 H 3.289 0.02 1 472 47 47 ARG HD3 H 3.289 0.02 1 473 47 47 ARG CA C 56.024 0.1 1 474 47 47 ARG CB C 31.328 0.1 1 475 47 47 ARG CG C 28.024 0.1 1 476 47 47 ARG CD C 43.931 0.1 1 477 47 47 ARG N N 119.974 0.1 1 478 48 48 GLN H H 8.637 0.02 1 479 48 48 GLN HA H 5.507 0.02 1 480 48 48 GLN HB2 H 2.073 0.02 2 481 48 48 GLN HB3 H 1.891 0.02 2 482 48 48 GLN HG2 H 2.444 0.02 2 483 48 48 GLN HG3 H 2.373 0.02 2 484 48 48 GLN HE21 H 7.364 0.02 2 485 48 48 GLN HE22 H 6.911 0.02 2 486 48 48 GLN CA C 55.076 0.1 1 487 48 48 GLN CB C 30.548 0.1 1 488 48 48 GLN CG C 34.614 0.1 1 489 48 48 GLN N N 121.273 0.1 1 490 48 48 GLN NE2 N 111.686 0.1 1 491 49 49 LEU H H 9.307 0.02 1 492 49 49 LEU HA H 4.889 0.02 1 493 49 49 LEU HB2 H 1.791 0.02 1 494 49 49 LEU HB3 H 1.791 0.02 1 495 49 49 LEU HG H 1.756 0.02 1 496 49 49 LEU HD1 H 1.032 0.02 1 497 49 49 LEU HD2 H 1.032 0.02 1 498 49 49 LEU CA C 54.073 0.1 1 499 49 49 LEU CB C 45.821 0.1 1 500 49 49 LEU CG C 27.342 0.1 1 501 49 49 LEU CD1 C 26.547 0.1 1 502 49 49 LEU CD2 C 24.502 0.1 1 503 49 49 LEU N N 124.631 0.1 1 504 50 50 CYS H H 8.937 0.02 1 505 50 50 CYS HA H 5.208 0.02 1 506 50 50 CYS HB2 H 3.854 0.02 2 507 50 50 CYS HB3 H 2.971 0.02 2 508 50 50 CYS CA C 57.250 0.1 1 509 50 50 CYS CB C 48.720 0.1 1 510 50 50 CYS N N 122.252 0.1 1 511 51 51 ALA H H 9.779 0.02 1 512 51 51 ALA HA H 5.210 0.02 1 513 51 51 ALA HB H 1.277 0.02 1 514 51 51 ALA CA C 49.957 0.1 1 515 51 51 ALA CB C 22.130 0.1 1 516 51 51 ALA N N 128.706 0.1 1 517 52 52 PRO HA H 1.498 0.02 1 518 52 52 PRO HB2 H 1.118 0.02 2 519 52 52 PRO HB3 H 0.961 0.02 2 520 52 52 PRO HG2 H 1.630 0.02 2 521 52 52 PRO HG3 H 0.769 0.02 2 522 52 52 PRO HD2 H 3.620 0.02 2 523 52 52 PRO HD3 H 3.273 0.02 2 524 52 52 PRO CA C 62.252 0.1 1 525 52 52 PRO CB C 32.161 0.1 1 526 52 52 PRO CG C 26.984 0.1 1 527 52 52 PRO CD C 50.604 0.1 1 528 53 53 PRO HA H 4.200 0.02 1 529 53 53 PRO HB2 H 2.049 0.02 1 530 53 53 PRO HB3 H 2.049 0.02 1 531 53 53 PRO HG2 H 1.927 0.02 2 532 53 53 PRO HG3 H 1.764 0.02 2 533 53 53 PRO HD2 H 4.022 0.02 2 534 53 53 PRO HD3 H 3.762 0.02 2 535 53 53 PRO CA C 64.217 0.1 1 536 53 53 PRO CB C 32.666 0.1 1 537 53 53 PRO CG C 27.797 0.1 1 538 53 53 PRO CD C 50.600 0.1 1 539 54 54 ASP H H 8.256 0.02 1 540 54 54 ASP HA H 4.596 0.02 1 541 54 54 ASP HB2 H 2.921 0.02 2 542 54 54 ASP HB3 H 2.596 0.02 2 543 54 54 ASP CA C 53.571 0.1 1 544 54 54 ASP CB C 40.581 0.1 1 545 54 54 ASP N N 112.983 0.1 1 546 55 55 GLN H H 6.526 0.02 1 547 55 55 GLN HA H 4.755 0.02 1 548 55 55 GLN HB2 H 2.110 0.02 2 549 55 55 GLN HB3 H 1.249 0.02 2 550 55 55 GLN HG2 H 2.598 0.02 2 551 55 55 GLN HG3 H 2.462 0.02 2 552 55 55 GLN HE21 H 7.742 0.02 2 553 55 55 GLN HE22 H 7.099 0.02 2 554 55 55 GLN CA C 52.869 0.1 1 555 55 55 GLN CB C 29.896 0.1 1 556 55 55 GLN CG C 33.779 0.1 1 557 55 55 GLN N N 117.051 0.1 1 558 55 55 GLN NE2 N 114.504 0.1 1 559 56 56 PRO HA H 4.376 0.02 1 560 56 56 PRO HB2 H 2.500 0.02 2 561 56 56 PRO HB3 H 2.286 0.02 2 562 56 56 PRO HG2 H 2.380 0.02 2 563 56 56 PRO HG3 H 2.182 0.02 2 564 56 56 PRO HD2 H 4.064 0.02 1 565 56 56 PRO HD3 H 4.064 0.02 1 566 56 56 PRO CA C 65.860 0.1 1 567 56 56 PRO CB C 32.220 0.1 1 568 56 56 PRO CG C 27.569 0.1 1 569 56 56 PRO CD C 51.089 0.1 1 570 57 57 TRP H H 8.031 0.02 1 571 57 57 TRP HA H 4.434 0.02 1 572 57 57 TRP HB2 H 3.686 0.02 2 573 57 57 TRP HB3 H 3.410 0.02 2 574 57 57 TRP HD1 H 7.856 0.02 1 575 57 57 TRP HE1 H 10.636 0.02 1 576 57 57 TRP HE3 H 7.566 0.02 1 577 57 57 TRP HZ2 H 7.335 0.02 1 578 57 57 TRP HZ3 H 6.950 0.02 1 579 57 57 TRP HH2 H 7.114 0.02 1 580 57 57 TRP CA C 59.368 0.1 1 581 57 57 TRP CB C 27.092 0.1 1 582 57 57 TRP CD1 C 129.459 0.1 1 583 57 57 TRP CE3 C 121.953 0.1 1 584 57 57 TRP CZ2 C 115.740 0.1 1 585 57 57 TRP CZ3 C 121.176 0.1 1 586 57 57 TRP CH2 C 124.541 0.1 1 587 57 57 TRP N N 114.116 0.1 1 588 57 57 TRP NE1 N 130.864 0.1 1 589 58 58 VAL H H 6.362 0.02 1 590 58 58 VAL HA H 3.260 0.02 1 591 58 58 VAL HB H 1.891 0.02 1 592 58 58 VAL HG1 H 0.691 0.02 2 593 58 58 VAL HG2 H -0.377 0.02 2 594 58 58 VAL CA C 66.336 0.1 1 595 58 58 VAL CB C 32.332 0.1 1 596 58 58 VAL CG1 C 20.411 0.1 1 597 58 58 VAL CG2 C 20.512 0.1 1 598 58 58 VAL N N 124.419 0.1 1 599 59 59 GLU H H 7.437 0.02 1 600 59 59 GLU HA H 3.883 0.02 1 601 59 59 GLU HB2 H 2.110 0.02 1 602 59 59 GLU HB3 H 2.110 0.02 1 603 59 59 GLU HG2 H 2.340 0.02 2 604 59 59 GLU HG3 H 2.249 0.02 2 605 59 59 GLU CA C 59.480 0.1 1 606 59 59 GLU CB C 29.210 0.1 1 607 59 59 GLU CG C 35.637 0.1 1 608 59 59 GLU N N 119.116 0.1 1 609 60 60 ARG H H 8.173 0.02 1 610 60 60 ARG HA H 4.105 0.02 1 611 60 60 ARG HB2 H 1.997 0.02 1 612 60 60 ARG HB3 H 1.997 0.02 1 613 60 60 ARG HG2 H 1.915 0.02 2 614 60 60 ARG HG3 H 1.770 0.02 2 615 60 60 ARG HD2 H 3.389 0.02 1 616 60 60 ARG HD3 H 3.389 0.02 1 617 60 60 ARG CA C 59.758 0.1 1 618 60 60 ARG CB C 30.882 0.1 1 619 60 60 ARG CG C 28.365 0.1 1 620 60 60 ARG CD C 44.158 0.1 1 621 60 60 ARG N N 116.840 0.1 1 622 61 61 ILE H H 7.246 0.02 1 623 61 61 ILE HA H 3.784 0.02 1 624 61 61 ILE HB H 1.965 0.02 1 625 61 61 ILE HG12 H 2.253 0.02 2 626 61 61 ILE HG13 H 0.959 0.02 2 627 61 61 ILE HG2 H 0.573 0.02 1 628 61 61 ILE HD1 H 0.908 0.02 1 629 61 61 ILE CA C 66.001 0.1 1 630 61 61 ILE CB C 38.352 0.1 1 631 61 61 ILE CG1 C 29.728 0.1 1 632 61 61 ILE CG2 C 18.184 0.1 1 633 61 61 ILE CD1 C 14.162 0.1 1 634 61 61 ILE N N 120.525 0.1 1 635 62 62 ILE H H 7.897 0.02 1 636 62 62 ILE HA H 3.061 0.02 1 637 62 62 ILE HB H 1.646 0.02 1 638 62 62 ILE HG12 H 1.517 0.02 2 639 62 62 ILE HG13 H -0.132 0.02 2 640 62 62 ILE HG2 H 0.379 0.02 1 641 62 62 ILE HD1 H 0.493 0.02 1 642 62 62 ILE CA C 66.614 0.1 1 643 62 62 ILE CB C 37.909 0.1 1 644 62 62 ILE CG1 C 29.047 0.1 1 645 62 62 ILE CG2 C 16.306 0.1 1 646 62 62 ILE CD1 C 14.276 0.1 1 647 62 62 ILE N N 120.093 0.1 1 648 63 63 GLN H H 8.373 0.02 1 649 63 63 GLN HA H 4.076 0.02 1 650 63 63 GLN HB2 H 2.156 0.02 1 651 63 63 GLN HB3 H 2.156 0.02 1 652 63 63 GLN HG2 H 2.622 0.02 2 653 63 63 GLN HG3 H 2.469 0.02 2 654 63 63 GLN HE21 H 7.584 0.02 2 655 63 63 GLN HE22 H 6.849 0.02 2 656 63 63 GLN CA C 59.312 0.1 1 657 63 63 GLN CB C 28.541 0.1 1 658 63 63 GLN CG C 34.426 0.1 1 659 63 63 GLN N N 116.841 0.1 1 660 63 63 GLN NE2 N 111.783 0.1 1 661 64 64 ARG H H 7.605 0.02 1 662 64 64 ARG HA H 4.165 0.02 1 663 64 64 ARG HB2 H 2.165 0.02 2 664 64 64 ARG HB3 H 2.039 0.02 2 665 64 64 ARG HG2 H 1.826 0.02 2 666 64 64 ARG HG3 H 1.673 0.02 2 667 64 64 ARG HD2 H 3.341 0.02 2 668 64 64 ARG HD3 H 3.209 0.02 2 669 64 64 ARG CA C 59.868 0.1 1 670 64 64 ARG CB C 29.768 0.1 1 671 64 64 ARG CG C 27.569 0.1 1 672 64 64 ARG CD C 43.800 0.1 1 673 64 64 ARG N N 119.677 0.1 1 674 65 65 LEU H H 8.296 0.02 1 675 65 65 LEU HA H 4.246 0.02 1 676 65 65 LEU HB2 H 2.115 0.02 2 677 65 65 LEU HB3 H 1.830 0.02 2 678 65 65 LEU HG H 1.905 0.02 1 679 65 65 LEU HD1 H 0.921 0.02 1 680 65 65 LEU HD2 H 0.921 0.02 1 681 65 65 LEU CA C 57.907 0.1 1 682 65 65 LEU CB C 42.142 0.1 1 683 65 65 LEU CG C 27.683 0.1 1 684 65 65 LEU CD1 C 23.365 0.1 1 685 65 65 LEU CD2 C 23.138 0.1 1 686 65 65 LEU N N 120.900 0.1 1 687 66 66 GLN H H 8.607 0.02 1 688 66 66 GLN HA H 4.422 0.02 1 689 66 66 GLN HB2 H 2.333 0.02 2 690 66 66 GLN HB3 H 2.244 0.02 2 691 66 66 GLN HG2 H 2.758 0.02 2 692 66 66 GLN HG3 H 2.608 0.02 2 693 66 66 GLN HE21 H 7.468 0.02 2 694 66 66 GLN HE22 H 6.972 0.02 2 695 66 66 GLN CA C 58.309 0.1 1 696 66 66 GLN CB C 29.433 0.1 1 697 66 66 GLN CG C 35.069 0.1 1 698 66 66 GLN N N 118.564 0.1 1 699 66 66 GLN NE2 N 111.231 0.1 1 700 67 67 ARG H H 8.021 0.02 1 701 67 67 ARG HA H 4.401 0.02 1 702 67 67 ARG HB2 H 2.074 0.02 1 703 67 67 ARG HB3 H 2.074 0.02 1 704 67 67 ARG HG2 H 1.923 0.02 2 705 67 67 ARG HG3 H 1.807 0.02 2 706 67 67 ARG HD2 H 3.322 0.02 1 707 67 67 ARG HD3 H 3.322 0.02 1 708 67 67 ARG CA C 58.309 0.1 1 709 67 67 ARG CB C 30.882 0.1 1 710 67 67 ARG CG C 27.797 0.1 1 711 67 67 ARG CD C 44.158 0.1 1 712 67 67 ARG N N 119.572 0.1 1 713 68 68 THR H H 8.125 0.02 1 714 68 68 THR HA H 4.396 0.02 1 715 68 68 THR HB H 4.441 0.02 1 716 68 68 THR HG2 H 1.379 0.02 1 717 68 68 THR CA C 63.772 0.1 1 718 68 68 THR CB C 70.124 0.1 1 719 68 68 THR CG2 C 22.343 0.1 1 720 68 68 THR N N 113.497 0.1 1 721 69 69 SER H H 8.222 0.02 1 722 69 69 SER HA H 4.526 0.02 1 723 69 69 SER HB2 H 4.114 0.02 2 724 69 69 SER HB3 H 4.055 0.02 2 725 69 69 SER CA C 59.758 0.1 1 726 69 69 SER CB C 63.881 0.1 1 727 69 69 SER N N 117.718 0.1 1 728 70 70 ALA H H 8.248 0.02 1 729 70 70 ALA HA H 4.382 0.02 1 730 70 70 ALA HB H 1.544 0.02 1 731 70 70 ALA CA C 53.738 0.1 1 732 70 70 ALA CB C 19.288 0.1 1 733 70 70 ALA N N 125.249 0.1 1 734 71 71 LYS H H 8.110 0.02 1 735 71 71 LYS HA H 4.338 0.02 1 736 71 71 LYS HB2 H 1.960 0.02 2 737 71 71 LYS HB3 H 1.901 0.02 2 738 71 71 LYS HG2 H 1.549 0.02 1 739 71 71 LYS HG3 H 1.549 0.02 1 740 71 71 LYS HD2 H 1.789 0.02 1 741 71 71 LYS HD3 H 1.789 0.02 1 742 71 71 LYS HE2 H 3.093 0.02 1 743 71 71 LYS HE3 H 3.093 0.02 1 744 71 71 LYS CA C 57.306 0.1 1 745 71 71 LYS CB C 32.889 0.1 1 746 71 71 LYS CG C 25.411 0.1 1 747 71 71 LYS CD C 29.501 0.1 1 748 71 71 LYS CE C 42.681 0.1 1 749 71 71 LYS N N 119.035 0.1 1 750 72 72 MET H H 8.139 0.02 1 751 72 72 MET HA H 4.521 0.02 1 752 72 72 MET HB2 H 2.655 0.02 2 753 72 72 MET HB3 H 2.174 0.02 2 754 72 72 MET HG2 H 2.738 0.02 2 755 72 72 MET HG3 H 2.192 0.02 2 756 72 72 MET CA C 56.135 0.1 1 757 72 72 MET CB C 32.753 0.1 1 758 72 72 MET CG C 32.682 0.1 1 759 72 72 MET N N 120.059 0.1 1 760 73 73 LYS H H 8.228 0.02 1 761 73 73 LYS HA H 4.376 0.02 1 762 73 73 LYS HB2 H 1.919 0.02 1 763 73 73 LYS HB3 H 1.919 0.02 1 764 73 73 LYS HG2 H 1.560 0.02 1 765 73 73 LYS HG3 H 1.560 0.02 1 766 73 73 LYS HD2 H 1.784 0.02 1 767 73 73 LYS HD3 H 1.784 0.02 1 768 73 73 LYS HE2 H 3.097 0.02 1 769 73 73 LYS HE3 H 3.097 0.02 1 770 73 73 LYS CA C 56.915 0.1 1 771 73 73 LYS CB C 33.112 0.1 1 772 73 73 LYS CG C 25.297 0.1 1 773 73 73 LYS CD C 29.501 0.1 1 774 73 73 LYS CE C 42.454 0.1 1 775 73 73 LYS N N 122.391 0.1 1 776 74 74 ARG H H 8.311 0.02 1 777 74 74 ARG HA H 4.430 0.02 1 778 74 74 ARG HB2 H 1.913 0.02 1 779 74 74 ARG HB3 H 1.913 0.02 1 780 74 74 ARG HG2 H 1.739 0.02 1 781 74 74 ARG HG3 H 1.739 0.02 1 782 74 74 ARG HD2 H 3.298 0.02 1 783 74 74 ARG HD3 H 3.298 0.02 1 784 74 74 ARG CA C 56.470 0.1 1 785 74 74 ARG CB C 31.217 0.1 1 786 74 74 ARG CG C 27.797 0.1 1 787 74 74 ARG CD C 43.931 0.1 1 788 74 74 ARG N N 122.328 0.1 1 789 75 75 ARG H H 8.460 0.02 1 790 75 75 ARG HA H 4.488 0.02 1 791 75 75 ARG HB2 H 1.933 0.02 1 792 75 75 ARG HB3 H 1.933 0.02 1 793 75 75 ARG HG2 H 1.761 0.02 1 794 75 75 ARG HG3 H 1.761 0.02 1 795 75 75 ARG HD2 H 3.290 0.02 1 796 75 75 ARG HD3 H 3.290 0.02 1 797 75 75 ARG CA C 56.470 0.1 1 798 75 75 ARG CB C 31.328 0.1 1 799 75 75 ARG CG C 27.342 0.1 1 800 75 75 ARG CD C 43.931 0.1 1 801 75 75 ARG N N 122.788 0.1 1 802 76 76 SER H H 8.467 0.02 1 803 76 76 SER HA H 4.581 0.02 1 804 76 76 SER HB2 H 3.987 0.02 1 805 76 76 SER HB3 H 3.987 0.02 1 806 76 76 SER CA C 58.699 0.1 1 807 76 76 SER CB C 64.550 0.1 1 808 76 76 SER N N 117.676 0.1 1 809 77 77 SER H H 8.046 0.02 1 810 77 77 SER HA H 4.342 0.02 1 811 77 77 SER HB2 H 3.925 0.02 1 812 77 77 SER HB3 H 3.925 0.02 1 813 77 77 SER CA C 60.310 0.1 1 814 77 77 SER CB C 64.517 0.1 1 815 77 77 SER N N 122.974 0.1 1 stop_ save_