data_16839 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the human chemokine CCL27 ; _BMRB_accession_number 16839 _BMRB_flat_file_name bmr16839.str _Entry_type original _Submission_date 2010-04-06 _Accession_date 2010-04-06 _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 Kirkpatrick John P. . 2 Jansma Ariane . . 3 Hsu Andro . . 4 Handel Tracy M. . 5 Nietlispach Daniel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 561 "13C chemical shifts" 409 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-10 original author . stop_ _Original_release_date 2010-05-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR analysis of the structure, dynamics and unique oligomerization properties of the chemokine CCL27' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20200157 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jansma Ariane . . 2 Kirkpatrick John P. . 3 Hsu Andro . . 4 Handel Tracy M. . 5 Nietlispach Daniel . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14424 _Page_last 14437 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'chemokine CCL27' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chemokine CCL27' $CCL27 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_CCL27 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'chemokine CCL27' _Molecular_mass 10166.014 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; FLLPPSTACCTQLYRKPLSD KLLRKVIQVELQEADGDCHL QAFVLHLAQRSICIHPQNPS LSQWFEHQERKLHGTLPKLN FGMLRKMG ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 LEU 4 PRO 5 PRO 6 SER 7 THR 8 ALA 9 CYS 10 CYS 11 THR 12 GLN 13 LEU 14 TYR 15 ARG 16 LYS 17 PRO 18 LEU 19 SER 20 ASP 21 LYS 22 LEU 23 LEU 24 ARG 25 LYS 26 VAL 27 ILE 28 GLN 29 VAL 30 GLU 31 LEU 32 GLN 33 GLU 34 ALA 35 ASP 36 GLY 37 ASP 38 CYS 39 HIS 40 LEU 41 GLN 42 ALA 43 PHE 44 VAL 45 LEU 46 HIS 47 LEU 48 ALA 49 GLN 50 ARG 51 SER 52 ILE 53 CYS 54 ILE 55 HIS 56 PRO 57 GLN 58 ASN 59 PRO 60 SER 61 LEU 62 SER 63 GLN 64 TRP 65 PHE 66 GLU 67 HIS 68 GLN 69 GLU 70 ARG 71 LYS 72 LEU 73 HIS 74 GLY 75 THR 76 LEU 77 PRO 78 LYS 79 LEU 80 ASN 81 PHE 82 GLY 83 MET 84 LEU 85 ARG 86 LYS 87 MET 88 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2KUM "Solution Structure Of The Human Chemokine Ccl27" 100.00 88 100.00 100.00 3.92e-57 DBJ BAA87046 "CC chemokine ILC [Homo sapiens]" 100.00 112 100.00 100.00 5.68e-57 EMBL CAB46983 "CCL27 chemokine [Homo sapiens]" 100.00 112 100.00 100.00 5.68e-57 GB AAD41238 "skinkine [Homo sapiens]" 100.00 112 100.00 100.00 5.68e-57 GB AAI48264 "CCL27 protein [Homo sapiens]" 100.00 112 100.00 100.00 5.68e-57 GB AAI66648 "Chemokine (C-C motif) ligand 27 [synthetic construct]" 100.00 112 100.00 100.00 5.68e-57 GB AAN76082 "chemokine CCL27/CTACK [Macaca mulatta]" 100.00 113 97.73 98.86 1.28e-55 GB AAX36370 "chemokine (C-C motif) ligand 27 [synthetic construct]" 100.00 112 100.00 100.00 5.68e-57 REF NP_001028048 "C-C motif chemokine 27 precursor [Macaca mulatta]" 100.00 113 97.73 98.86 1.28e-55 REF NP_006655 "C-C motif chemokine 27 precursor [Homo sapiens]" 100.00 112 100.00 100.00 5.68e-57 REF XP_002819716 "PREDICTED: C-C motif chemokine 27 [Pongo abelii]" 100.00 112 100.00 100.00 4.19e-57 REF XP_003282501 "PREDICTED: C-C motif chemokine 27 [Nomascus leucogenys]" 100.00 112 100.00 100.00 4.05e-57 REF XP_003829860 "PREDICTED: C-C motif chemokine 27 isoform X2 [Pan paniscus]" 100.00 169 100.00 100.00 5.74e-57 SP Q9Y4X3 "RecName: Full=C-C motif chemokine 27; AltName: Full=CC chemokine ILC; AltName: Full=Cutaneous T-cell-attracting chemokine; Shor" 100.00 112 100.00 100.00 5.68e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CCL27 Human 9606 Eukaryota Metazoa Homo sapiens 'CCL27, ALP, CTACK, CTAK, ESKINE, ILC, PESKY, SCYA27' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $CCL27 'recombinant technology' . Escherichia coli BL21 '(DE3) pLysS' pHUE 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 $CCL27 1.05 mM [U-15N] EDTA 0.1 mM [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CCL27 0.5 mM '[U-13C; U-15N]' EDTA 0.1 mM [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_intra-HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D intra-HNCA' _Sample_label $sample_2 save_ save_3D_(H)NNH-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)NNH-NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(C)CH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_Me-H(C)CH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Me-H(C)CH-TOCSY' _Sample_label $sample_2 save_ save_3D_Me-(H)CCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Me-(H)CCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_CT-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_20 _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' 0.3 . mM pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal indirect . . . 0.10132912 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' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CA)CO' '3D intra-HNCA' '3D (H)NNH-NOESY' '3D H(CCO)NH' '3D C(CO)NH' '3D H(C)CH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' '3D Me-H(C)CH-TOCSY' '3D Me-(H)CCH-TOCSY' '2D 1H-13C CT-HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'chemokine CCL27' _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 PHE HA H 4.121 0.010 1 2 1 1 PHE HB2 H 3.052 0.007 2 3 1 1 PHE HB3 H 3.119 0.004 2 4 1 1 PHE HD1 H 7.153 0.002 3 5 1 1 PHE HD2 H 7.153 0.002 3 6 1 1 PHE HE1 H 7.286 0.002 3 7 1 1 PHE HE2 H 7.286 0.002 3 8 1 1 PHE HZ H 7.275 0.004 1 9 1 1 PHE C C 172.379 0.000 1 10 1 1 PHE CA C 57.239 0.041 1 11 1 1 PHE CB C 40.162 0.039 1 12 1 1 PHE CD1 C 131.887 0.029 3 13 1 1 PHE CD2 C 131.887 0.029 3 14 1 1 PHE CE1 C 131.847 0.023 3 15 1 1 PHE CE2 C 131.847 0.023 3 16 1 1 PHE CZ C 130.376 0.158 1 17 2 2 LEU H H 8.379 0.016 1 18 2 2 LEU HA H 4.356 0.004 1 19 2 2 LEU HB2 H 1.475 0.006 1 20 2 2 LEU HB3 H 1.475 0.006 1 21 2 2 LEU HD1 H 0.779 0.004 2 22 2 2 LEU HD2 H 0.827 0.004 2 23 2 2 LEU HG H 1.466 0.006 1 24 2 2 LEU C C 176.023 0.015 1 25 2 2 LEU CA C 54.859 0.029 1 26 2 2 LEU CB C 42.847 0.023 1 27 2 2 LEU CD1 C 23.953 0.031 2 28 2 2 LEU CD2 C 24.693 0.035 2 29 2 2 LEU CG C 26.886 0.052 1 30 2 2 LEU N N 124.850 0.088 1 31 3 3 LEU H H 8.266 0.002 1 32 3 3 LEU HA H 4.542 0.005 1 33 3 3 LEU HB2 H 1.484 0.007 1 34 3 3 LEU HB3 H 1.484 0.007 1 35 3 3 LEU HD1 H 0.846 0.004 2 36 3 3 LEU HD2 H 0.849 0.005 2 37 3 3 LEU HG H 1.583 0.001 1 38 3 3 LEU CA C 52.669 0.027 1 39 3 3 LEU CB C 41.942 0.045 1 40 3 3 LEU CD1 C 25.175 0.057 2 41 3 3 LEU CD2 C 23.829 0.037 2 42 3 3 LEU CG C 26.986 0.000 1 43 3 3 LEU N N 125.493 0.025 1 44 4 4 PRO HA H 4.570 0.008 1 45 4 4 PRO HB2 H 1.825 0.002 2 46 4 4 PRO HB3 H 2.270 0.003 2 47 4 4 PRO HD2 H 3.548 0.004 2 48 4 4 PRO HD3 H 3.836 0.006 2 49 4 4 PRO HG2 H 1.947 0.005 2 50 4 4 PRO HG3 H 1.993 0.002 2 51 4 4 PRO CA C 61.386 0.026 1 52 4 4 PRO CB C 30.799 0.031 1 53 4 4 PRO CD C 50.569 0.040 1 54 4 4 PRO CG C 27.408 0.042 1 55 5 5 PRO HA H 4.377 0.004 1 56 5 5 PRO HB2 H 1.851 0.005 2 57 5 5 PRO HB3 H 2.201 0.006 2 58 5 5 PRO HD2 H 3.541 0.003 2 59 5 5 PRO HD3 H 3.692 0.006 2 60 5 5 PRO HG2 H 1.921 0.004 1 61 5 5 PRO HG3 H 1.921 0.004 1 62 5 5 PRO C C 177.037 0.008 1 63 5 5 PRO CA C 63.100 0.040 1 64 5 5 PRO CB C 32.063 0.033 1 65 5 5 PRO CD C 50.389 0.019 1 66 5 5 PRO CG C 27.347 0.035 1 67 6 6 SER H H 8.364 0.007 1 68 6 6 SER HA H 4.383 0.006 1 69 6 6 SER HB2 H 3.818 0.011 2 70 6 6 SER HB3 H 3.840 0.011 2 71 6 6 SER C C 174.727 0.012 1 72 6 6 SER CA C 58.405 0.029 1 73 6 6 SER CB C 63.740 0.047 1 74 6 6 SER N N 115.710 0.092 1 75 7 7 THR H H 8.176 0.005 1 76 7 7 THR HA H 4.262 0.009 1 77 7 7 THR HB H 4.128 0.010 1 78 7 7 THR HG2 H 1.147 0.006 1 79 7 7 THR C C 173.728 0.014 1 80 7 7 THR CA C 61.964 0.040 1 81 7 7 THR CB C 69.748 0.029 1 82 7 7 THR CG2 C 21.755 0.001 1 83 7 7 THR N N 116.952 0.020 1 84 8 8 ALA H H 8.254 0.003 1 85 8 8 ALA HA H 4.295 0.007 1 86 8 8 ALA HB H 1.303 0.003 1 87 8 8 ALA C C 177.618 0.019 1 88 8 8 ALA CA C 52.230 0.040 1 89 8 8 ALA CB C 19.467 0.060 1 90 8 8 ALA N N 126.587 0.049 1 91 9 9 CYS H H 8.227 0.005 1 92 9 9 CYS HA H 4.497 0.005 1 93 9 9 CYS HB2 H 2.631 0.007 2 94 9 9 CYS HB3 H 2.891 0.006 2 95 9 9 CYS C C 175.537 0.014 1 96 9 9 CYS CA C 54.565 0.033 1 97 9 9 CYS CB C 39.109 0.025 1 98 9 9 CYS N N 117.940 0.080 1 99 10 10 CYS H H 9.597 0.006 1 100 10 10 CYS HA H 4.540 0.015 1 101 10 10 CYS HB2 H 2.537 0.004 2 102 10 10 CYS HB3 H 2.736 0.012 2 103 10 10 CYS C C 175.334 0.050 1 104 10 10 CYS CA C 56.798 0.027 1 105 10 10 CYS CB C 41.008 0.061 1 106 10 10 CYS N N 122.969 0.031 1 107 11 11 THR H H 8.849 0.005 1 108 11 11 THR HA H 4.299 0.003 1 109 11 11 THR HB H 4.233 0.007 1 110 11 11 THR HG2 H 1.088 0.007 1 111 11 11 THR C C 173.751 0.006 1 112 11 11 THR CA C 62.102 0.036 1 113 11 11 THR CB C 69.958 0.066 1 114 11 11 THR CG2 C 21.891 0.053 1 115 11 11 THR N N 113.415 0.051 1 116 12 12 GLN H H 7.770 0.007 1 117 12 12 GLN HA H 4.489 0.009 1 118 12 12 GLN HB2 H 1.911 0.007 2 119 12 12 GLN HB3 H 1.987 0.008 2 120 12 12 GLN HE21 H 6.817 0.003 1 121 12 12 GLN HE22 H 7.451 0.003 1 122 12 12 GLN HG2 H 2.259 0.005 1 123 12 12 GLN HG3 H 2.258 0.005 1 124 12 12 GLN C C 174.360 0.005 1 125 12 12 GLN CA C 54.828 0.031 1 126 12 12 GLN CB C 30.255 0.038 1 127 12 12 GLN CD C 180.558 0.000 1 128 12 12 GLN CG C 33.458 0.043 1 129 12 12 GLN N N 122.152 0.017 1 130 12 12 GLN NE2 N 112.296 0.019 1 131 13 13 LEU H H 8.553 0.004 1 132 13 13 LEU HA H 4.358 0.005 1 133 13 13 LEU HB2 H 1.126 0.009 2 134 13 13 LEU HB3 H 1.920 0.007 2 135 13 13 LEU HD1 H 0.573 0.003 2 136 13 13 LEU HD2 H 0.884 0.003 2 137 13 13 LEU HG H 1.572 0.003 1 138 13 13 LEU C C 176.120 0.001 1 139 13 13 LEU CA C 53.616 0.035 1 140 13 13 LEU CB C 43.117 0.040 1 141 13 13 LEU CD1 C 24.127 0.034 2 142 13 13 LEU CD2 C 26.476 0.054 2 143 13 13 LEU CG C 26.693 0.037 1 144 13 13 LEU N N 122.158 0.051 1 145 14 14 TYR H H 8.925 0.010 1 146 14 14 TYR HA H 4.524 0.007 1 147 14 14 TYR HB2 H 3.100 0.008 1 148 14 14 TYR HB3 H 3.100 0.008 1 149 14 14 TYR HD1 H 7.018 0.005 3 150 14 14 TYR HD2 H 7.018 0.005 3 151 14 14 TYR HE1 H 6.679 0.006 3 152 14 14 TYR HE2 H 6.679 0.006 3 153 14 14 TYR C C 177.986 0.000 1 154 14 14 TYR CA C 60.002 0.049 1 155 14 14 TYR CB C 39.557 0.022 1 156 14 14 TYR CD1 C 133.029 0.030 3 157 14 14 TYR CD2 C 133.029 0.030 3 158 14 14 TYR CE1 C 119.034 0.039 3 159 14 14 TYR CE2 C 119.034 0.039 3 160 14 14 TYR N N 125.141 0.036 1 161 15 15 ARG HA H 4.332 0.004 1 162 15 15 ARG HB2 H 1.429 0.005 2 163 15 15 ARG HB3 H 1.844 0.002 2 164 15 15 ARG HD2 H 2.807 0.008 2 165 15 15 ARG HD3 H 2.838 0.006 2 166 15 15 ARG HE H 7.036 0.008 1 167 15 15 ARG HG2 H 1.398 0.004 2 168 15 15 ARG HG3 H 1.477 0.004 2 169 15 15 ARG CA C 56.795 0.027 1 170 15 15 ARG CB C 32.665 0.037 1 171 15 15 ARG CD C 43.270 0.020 1 172 15 15 ARG CG C 28.225 0.030 1 173 15 15 ARG NE N 108.522 0.043 1 174 16 16 LYS HA H 4.306 0.002 1 175 16 16 LYS HB2 H 1.226 0.007 2 176 16 16 LYS HB3 H 1.773 0.007 2 177 16 16 LYS HD2 H 1.536 0.001 2 178 16 16 LYS HD3 H 1.579 0.001 2 179 16 16 LYS HE2 H 2.889 0.003 1 180 16 16 LYS HE3 H 2.889 0.003 1 181 16 16 LYS HG2 H 1.233 0.003 1 182 16 16 LYS HG3 H 1.233 0.003 1 183 16 16 LYS CA C 54.820 0.029 1 184 16 16 LYS CB C 31.522 0.043 1 185 16 16 LYS CD C 29.039 0.013 1 186 16 16 LYS CE C 42.092 0.000 1 187 16 16 LYS CG C 25.323 0.038 1 188 17 17 PRO HA H 4.481 0.004 1 189 17 17 PRO HB2 H 1.752 0.006 2 190 17 17 PRO HB3 H 2.187 0.007 2 191 17 17 PRO HD2 H 3.510 0.008 2 192 17 17 PRO HD3 H 3.675 0.011 2 193 17 17 PRO HG2 H 1.865 0.003 2 194 17 17 PRO HG3 H 2.049 0.005 2 195 17 17 PRO C C 176.958 0.015 1 196 17 17 PRO CA C 63.400 0.040 1 197 17 17 PRO CB C 32.043 0.035 1 198 17 17 PRO CD C 50.368 0.024 1 199 17 17 PRO CG C 28.001 0.045 1 200 18 18 LEU H H 8.449 0.005 1 201 18 18 LEU HA H 4.439 0.008 1 202 18 18 LEU HB2 H 1.269 0.008 2 203 18 18 LEU HB3 H 1.489 0.010 2 204 18 18 LEU HD1 H 0.693 0.007 2 205 18 18 LEU HD2 H 0.721 0.005 2 206 18 18 LEU HG H 1.755 0.005 1 207 18 18 LEU C C 175.998 0.002 1 208 18 18 LEU CA C 53.471 0.052 1 209 18 18 LEU CB C 43.266 0.060 1 210 18 18 LEU CD1 C 25.667 0.068 2 211 18 18 LEU CD2 C 23.773 0.027 2 212 18 18 LEU CG C 27.151 0.075 1 213 18 18 LEU N N 123.420 0.030 1 214 19 19 SER H H 8.135 0.009 1 215 19 19 SER HA H 4.361 0.005 1 216 19 19 SER HB2 H 3.844 0.004 2 217 19 19 SER HB3 H 4.152 0.004 2 218 19 19 SER C C 174.896 0.009 1 219 19 19 SER CA C 57.247 0.049 1 220 19 19 SER CB C 64.660 0.056 1 221 19 19 SER N N 116.775 0.037 1 222 20 20 ASP H H 8.880 0.003 1 223 20 20 ASP HA H 4.173 0.008 1 224 20 20 ASP HB2 H 2.611 0.006 1 225 20 20 ASP HB3 H 2.611 0.006 1 226 20 20 ASP C C 177.837 0.044 1 227 20 20 ASP CA C 57.579 0.057 1 228 20 20 ASP CB C 40.606 0.060 1 229 20 20 ASP N N 124.218 0.042 1 230 21 21 LYS H H 7.907 0.003 1 231 21 21 LYS HA H 3.789 0.004 1 232 21 21 LYS HB2 H 1.676 0.005 1 233 21 21 LYS HB3 H 1.676 0.005 1 234 21 21 LYS HD2 H 1.593 0.004 1 235 21 21 LYS HD3 H 1.593 0.004 1 236 21 21 LYS HE2 H 2.925 0.004 1 237 21 21 LYS HE3 H 2.925 0.004 1 238 21 21 LYS HG2 H 1.298 0.006 2 239 21 21 LYS HG3 H 1.428 0.005 2 240 21 21 LYS C C 178.408 0.063 1 241 21 21 LYS CA C 59.161 0.046 1 242 21 21 LYS CB C 32.416 0.054 1 243 21 21 LYS CD C 29.257 0.017 1 244 21 21 LYS CE C 42.060 0.012 1 245 21 21 LYS CG C 25.231 0.041 1 246 21 21 LYS N N 117.083 0.030 1 247 22 22 LEU H H 7.234 0.006 1 248 22 22 LEU HA H 3.984 0.007 1 249 22 22 LEU HB2 H 1.566 0.003 1 250 22 22 LEU HB3 H 1.566 0.003 1 251 22 22 LEU HD1 H 0.656 0.004 2 252 22 22 LEU HD2 H 0.743 0.005 2 253 22 22 LEU HG H 1.418 0.004 1 254 22 22 LEU C C 179.138 0.039 1 255 22 22 LEU CA C 57.548 0.069 1 256 22 22 LEU CB C 42.320 0.024 1 257 22 22 LEU CD1 C 24.980 0.073 2 258 22 22 LEU CD2 C 25.047 0.038 2 259 22 22 LEU CG C 27.381 0.115 1 260 22 22 LEU N N 119.926 0.034 1 261 23 23 LEU H H 7.799 0.007 1 262 23 23 LEU HA H 3.643 0.006 1 263 23 23 LEU HB2 H 0.836 0.009 2 264 23 23 LEU HB3 H 1.451 0.009 2 265 23 23 LEU HD1 H 0.232 0.006 2 266 23 23 LEU HD2 H 0.487 0.006 2 267 23 23 LEU HG H 1.387 0.005 1 268 23 23 LEU C C 179.629 0.020 1 269 23 23 LEU CA C 57.653 0.040 1 270 23 23 LEU CB C 40.869 0.087 1 271 23 23 LEU CD1 C 22.585 0.067 2 272 23 23 LEU CD2 C 25.107 0.068 2 273 23 23 LEU CG C 26.490 0.065 1 274 23 23 LEU N N 117.999 0.025 1 275 24 24 ARG H H 7.731 0.006 1 276 24 24 ARG HA H 4.130 0.003 1 277 24 24 ARG HB2 H 1.771 0.010 2 278 24 24 ARG HB3 H 1.880 0.003 2 279 24 24 ARG HD2 H 3.083 0.006 2 280 24 24 ARG HD3 H 3.156 0.005 2 281 24 24 ARG HE H 7.337 0.002 1 282 24 24 ARG HG2 H 1.696 0.006 2 283 24 24 ARG HG3 H 1.770 0.009 2 284 24 24 ARG C C 177.133 0.019 1 285 24 24 ARG CA C 58.143 0.037 1 286 24 24 ARG CB C 30.407 0.030 1 287 24 24 ARG CD C 43.522 0.028 1 288 24 24 ARG CG C 28.082 0.030 1 289 24 24 ARG N N 115.605 0.044 1 290 24 24 ARG NE N 109.130 0.007 1 291 25 25 LYS H H 7.650 0.005 1 292 25 25 LYS HA H 4.339 0.003 1 293 25 25 LYS HB2 H 1.959 0.005 2 294 25 25 LYS HB3 H 2.046 0.006 2 295 25 25 LYS HD2 H 1.596 0.003 2 296 25 25 LYS HD3 H 1.680 0.002 2 297 25 25 LYS HE2 H 2.934 0.010 1 298 25 25 LYS HE3 H 2.934 0.010 1 299 25 25 LYS HG2 H 1.392 0.004 2 300 25 25 LYS HG3 H 1.582 0.004 2 301 25 25 LYS C C 176.109 0.003 1 302 25 25 LYS CA C 55.407 0.016 1 303 25 25 LYS CB C 33.015 0.043 1 304 25 25 LYS CD C 29.062 0.008 1 305 25 25 LYS CE C 42.199 0.004 1 306 25 25 LYS CG C 24.964 0.049 1 307 25 25 LYS N N 117.296 0.022 1 308 26 26 VAL H H 7.211 0.006 1 309 26 26 VAL HA H 3.665 0.008 1 310 26 26 VAL HB H 2.163 0.004 1 311 26 26 VAL HG1 H 0.682 0.005 2 312 26 26 VAL HG2 H 0.850 0.005 2 313 26 26 VAL C C 176.330 0.000 1 314 26 26 VAL CA C 64.366 0.042 1 315 26 26 VAL CB C 31.984 0.050 1 316 26 26 VAL CG1 C 22.583 0.050 2 317 26 26 VAL CG2 C 23.966 0.043 2 318 26 26 VAL N N 120.911 0.028 1 319 27 27 ILE H H 9.048 0.018 1 320 27 27 ILE HA H 4.244 0.007 1 321 27 27 ILE HB H 1.815 0.006 1 322 27 27 ILE HD1 H 0.733 0.003 1 323 27 27 ILE HG12 H 1.056 0.002 2 324 27 27 ILE HG13 H 1.478 0.005 2 325 27 27 ILE HG2 H 0.881 0.007 1 326 27 27 ILE C C 176.166 0.000 1 327 27 27 ILE CA C 62.218 0.053 1 328 27 27 ILE CB C 39.429 0.044 1 329 27 27 ILE CD1 C 13.020 0.102 1 330 27 27 ILE CG1 C 27.277 0.054 1 331 27 27 ILE CG2 C 17.811 0.038 1 332 27 27 ILE N N 126.139 0.083 1 333 28 28 GLN H H 7.534 0.013 1 334 28 28 GLN HA H 4.669 0.007 1 335 28 28 GLN HB2 H 1.840 0.008 2 336 28 28 GLN HB3 H 2.040 0.010 2 337 28 28 GLN HE21 H 6.662 0.007 1 338 28 28 GLN HE22 H 7.417 0.005 1 339 28 28 GLN HG2 H 2.160 0.008 2 340 28 28 GLN HG3 H 2.287 0.006 2 341 28 28 GLN C C 172.930 0.029 1 342 28 28 GLN CA C 55.309 0.060 1 343 28 28 GLN CB C 32.569 0.039 1 344 28 28 GLN CG C 33.638 0.033 1 345 28 28 GLN N N 117.742 0.032 1 346 28 28 GLN NE2 N 110.798 0.040 1 347 29 29 VAL H H 8.741 0.012 1 348 29 29 VAL HA H 4.919 0.008 1 349 29 29 VAL HB H 1.777 0.006 1 350 29 29 VAL HG1 H 0.514 0.003 2 351 29 29 VAL HG2 H 0.737 0.006 2 352 29 29 VAL C C 174.283 0.015 1 353 29 29 VAL CA C 61.000 0.026 1 354 29 29 VAL CB C 34.174 0.030 1 355 29 29 VAL CG1 C 21.613 0.047 2 356 29 29 VAL CG2 C 21.640 0.065 2 357 29 29 VAL N N 124.291 0.108 1 358 30 30 GLU H H 9.052 0.017 1 359 30 30 GLU HA H 4.844 0.009 1 360 30 30 GLU HB2 H 1.963 0.004 2 361 30 30 GLU HB3 H 2.122 0.009 2 362 30 30 GLU HG2 H 2.121 0.012 2 363 30 30 GLU HG3 H 2.228 0.009 2 364 30 30 GLU C C 173.934 0.005 1 365 30 30 GLU CA C 54.097 0.028 1 366 30 30 GLU CB C 34.222 0.069 1 367 30 30 GLU CG C 36.232 0.004 1 368 30 30 GLU N N 126.096 0.054 1 369 31 31 LEU H H 8.854 0.006 1 370 31 31 LEU HA H 4.467 0.004 1 371 31 31 LEU HB2 H 1.237 0.003 2 372 31 31 LEU HB3 H 1.618 0.004 2 373 31 31 LEU HD1 H 0.347 0.003 2 374 31 31 LEU HD2 H 0.651 0.006 2 375 31 31 LEU HG H 1.137 0.006 1 376 31 31 LEU C C 175.438 0.006 1 377 31 31 LEU CA C 54.591 0.070 1 378 31 31 LEU CB C 43.169 0.043 1 379 31 31 LEU CD1 C 22.892 0.039 2 380 31 31 LEU CD2 C 25.694 0.060 2 381 31 31 LEU CG C 27.658 0.040 1 382 31 31 LEU N N 126.057 0.032 1 383 32 32 GLN H H 8.836 0.007 1 384 32 32 GLN HA H 4.486 0.008 1 385 32 32 GLN HB2 H 1.785 0.019 2 386 32 32 GLN HB3 H 1.895 0.012 2 387 32 32 GLN HE21 H 7.074 0.008 1 388 32 32 GLN HE22 H 7.895 0.004 1 389 32 32 GLN HG2 H 2.128 0.007 2 390 32 32 GLN HG3 H 2.273 0.005 2 391 32 32 GLN C C 174.200 0.008 1 392 32 32 GLN CA C 54.997 0.031 1 393 32 32 GLN CB C 31.232 0.059 1 394 32 32 GLN CG C 34.718 0.050 1 395 32 32 GLN N N 128.018 0.033 1 396 32 32 GLN NE2 N 111.880 0.031 1 397 33 33 GLU H H 8.448 0.006 1 398 33 33 GLU HA H 4.339 0.005 1 399 33 33 GLU HB2 H 1.656 0.007 2 400 33 33 GLU HB3 H 2.017 0.007 2 401 33 33 GLU HG2 H 2.073 0.007 2 402 33 33 GLU HG3 H 2.226 0.005 2 403 33 33 GLU C C 177.204 0.024 1 404 33 33 GLU CA C 55.555 0.047 1 405 33 33 GLU CB C 31.224 0.062 1 406 33 33 GLU CG C 36.098 0.044 1 407 33 33 GLU N N 124.089 0.047 1 408 34 34 ALA H H 8.781 0.004 1 409 34 34 ALA HA H 3.842 0.009 1 410 34 34 ALA HB H 1.195 0.004 1 411 34 34 ALA C C 177.016 0.000 1 412 34 34 ALA CA C 53.070 0.059 1 413 34 34 ALA CB C 18.128 0.031 1 414 34 34 ALA N N 124.203 0.038 1 415 35 35 ASP H H 8.013 0.006 1 416 35 35 ASP HA H 4.627 0.004 1 417 35 35 ASP HB2 H 2.551 0.006 2 418 35 35 ASP HB3 H 2.663 0.008 2 419 35 35 ASP C C 176.448 0.022 1 420 35 35 ASP CA C 53.270 0.076 1 421 35 35 ASP CB C 41.004 0.059 1 422 35 35 ASP N N 116.826 0.063 1 423 36 36 GLY H H 7.575 0.011 1 424 36 36 GLY HA2 H 3.758 0.006 2 425 36 36 GLY HA3 H 4.025 0.007 2 426 36 36 GLY C C 174.707 0.055 1 427 36 36 GLY CA C 45.405 0.009 1 428 36 36 GLY N N 108.285 0.043 1 429 37 37 ASP H H 8.505 0.006 1 430 37 37 ASP HA H 4.219 0.008 1 431 37 37 ASP HB2 H 2.465 0.005 2 432 37 37 ASP HB3 H 2.610 0.007 2 433 37 37 ASP C C 176.497 0.006 1 434 37 37 ASP CA C 56.289 0.043 1 435 37 37 ASP CB C 41.161 0.044 1 436 37 37 ASP N N 120.304 0.040 1 437 38 38 CYS H H 8.437 0.006 1 438 38 38 CYS HA H 4.636 0.005 1 439 38 38 CYS HB2 H 2.910 0.006 2 440 38 38 CYS HB3 H 3.162 0.006 2 441 38 38 CYS C C 175.431 0.003 1 442 38 38 CYS CA C 53.439 0.023 1 443 38 38 CYS CB C 37.074 0.069 1 444 38 38 CYS N N 115.677 0.032 1 445 39 39 HIS H H 7.987 0.009 1 446 39 39 HIS HA H 4.627 0.009 1 447 39 39 HIS HB2 H 3.112 0.010 2 448 39 39 HIS HB3 H 3.338 0.011 2 449 39 39 HIS HD2 H 7.100 0.005 1 450 39 39 HIS C C 173.423 0.000 1 451 39 39 HIS CA C 56.311 0.071 1 452 39 39 HIS CB C 28.103 0.096 1 453 39 39 HIS CD2 C 120.298 0.008 1 454 39 39 HIS N N 114.600 0.057 1 455 40 40 LEU H H 7.021 0.012 1 456 40 40 LEU HA H 4.416 0.007 1 457 40 40 LEU HB2 H 1.206 0.004 2 458 40 40 LEU HB3 H 1.405 0.005 2 459 40 40 LEU HD1 H 0.727 0.000 2 460 40 40 LEU HD2 H 0.786 0.001 2 461 40 40 LEU HG H 1.271 0.002 1 462 40 40 LEU C C 174.458 0.034 1 463 40 40 LEU CA C 54.260 0.063 1 464 40 40 LEU CB C 44.659 0.084 1 465 40 40 LEU CD1 C 24.919 0.002 2 466 40 40 LEU CD2 C 24.494 0.029 2 467 40 40 LEU CG C 26.660 0.017 1 468 40 40 LEU N N 118.467 0.049 1 469 41 41 GLN H H 8.459 0.010 1 470 41 41 GLN HA H 4.634 0.008 1 471 41 41 GLN HB2 H 1.795 0.011 1 472 41 41 GLN HB3 H 1.795 0.011 1 473 41 41 GLN HE21 H 6.963 0.002 1 474 41 41 GLN HE22 H 7.668 0.006 1 475 41 41 GLN HG2 H 1.871 0.010 2 476 41 41 GLN HG3 H 2.300 0.009 2 477 41 41 GLN C C 174.759 0.000 1 478 41 41 GLN CA C 55.013 0.019 1 479 41 41 GLN CB C 29.278 0.083 1 480 41 41 GLN CG C 34.191 0.034 1 481 41 41 GLN N N 125.934 0.075 1 482 41 41 GLN NE2 N 113.126 0.013 1 483 42 42 ALA H H 8.694 0.007 1 484 42 42 ALA HA H 4.377 0.009 1 485 42 42 ALA HB H 1.069 0.004 1 486 42 42 ALA C C 175.310 0.009 1 487 42 42 ALA CA C 51.633 0.044 1 488 42 42 ALA CB C 23.942 0.054 1 489 42 42 ALA N N 125.317 0.023 1 490 43 43 PHE H H 8.378 0.006 1 491 43 43 PHE HA H 5.118 0.007 1 492 43 43 PHE HB2 H 2.603 0.005 1 493 43 43 PHE HB3 H 2.603 0.005 1 494 43 43 PHE HD1 H 6.878 0.004 3 495 43 43 PHE HD2 H 6.878 0.004 3 496 43 43 PHE HE1 H 7.174 0.002 3 497 43 43 PHE HE2 H 7.174 0.002 3 498 43 43 PHE HZ H 7.073 0.003 1 499 43 43 PHE C C 174.303 0.031 1 500 43 43 PHE CA C 57.554 0.049 1 501 43 43 PHE CB C 41.551 0.053 1 502 43 43 PHE CD1 C 131.312 0.048 3 503 43 43 PHE CD2 C 131.312 0.048 3 504 43 43 PHE CE1 C 131.398 0.032 3 505 43 43 PHE CE2 C 131.398 0.032 3 506 43 43 PHE CZ C 129.723 0.019 1 507 43 43 PHE N N 117.399 0.035 1 508 44 44 VAL H H 9.540 0.006 1 509 44 44 VAL HA H 4.508 0.004 1 510 44 44 VAL HB H 1.929 0.012 1 511 44 44 VAL HG1 H 0.399 0.009 2 512 44 44 VAL HG2 H 0.771 0.006 2 513 44 44 VAL C C 175.320 0.011 1 514 44 44 VAL CA C 61.418 0.044 1 515 44 44 VAL CB C 32.792 0.087 1 516 44 44 VAL CG1 C 21.399 0.042 2 517 44 44 VAL CG2 C 20.668 0.044 2 518 44 44 VAL N N 123.936 0.040 1 519 45 45 LEU H H 9.071 0.009 1 520 45 45 LEU HA H 4.563 0.006 1 521 45 45 LEU HB2 H 1.287 0.007 2 522 45 45 LEU HB3 H 1.624 0.008 2 523 45 45 LEU HD1 H 0.587 0.007 2 524 45 45 LEU HD2 H 0.599 0.006 2 525 45 45 LEU HG H 1.594 0.005 1 526 45 45 LEU C C 175.662 0.035 1 527 45 45 LEU CA C 53.596 0.027 1 528 45 45 LEU CB C 41.566 0.049 1 529 45 45 LEU CD1 C 24.131 0.107 2 530 45 45 LEU CD2 C 25.073 0.042 2 531 45 45 LEU CG C 27.725 0.047 1 532 45 45 LEU N N 126.995 0.038 1 533 46 46 HIS H H 8.913 0.008 1 534 46 46 HIS HA H 4.820 0.011 1 535 46 46 HIS HB2 H 3.035 0.015 2 536 46 46 HIS HB3 H 3.166 0.018 2 537 46 46 HIS C C 174.314 0.012 1 538 46 46 HIS CA C 56.219 0.039 1 539 46 46 HIS CB C 30.112 0.093 1 540 46 46 HIS N N 121.897 0.117 1 541 47 47 LEU H H 8.740 0.010 1 542 47 47 LEU HA H 4.828 0.007 1 543 47 47 LEU HB2 H 1.730 0.010 2 544 47 47 LEU HB3 H 1.895 0.007 2 545 47 47 LEU HD1 H 0.707 0.007 1 546 47 47 LEU HD2 H 0.707 0.007 1 547 47 47 LEU HG H 1.529 0.009 1 548 47 47 LEU C C 176.304 0.005 1 549 47 47 LEU CA C 54.426 0.034 1 550 47 47 LEU CB C 42.839 0.045 1 551 47 47 LEU CD1 C 25.923 0.073 1 552 47 47 LEU CD2 C 25.923 0.073 1 553 47 47 LEU CG C 29.041 0.071 1 554 47 47 LEU N N 126.145 0.052 1 555 48 48 ALA H H 8.833 0.009 1 556 48 48 ALA HA H 3.995 0.005 1 557 48 48 ALA HB H 1.421 0.005 1 558 48 48 ALA C C 179.280 0.016 1 559 48 48 ALA CA C 55.971 0.047 1 560 48 48 ALA CB C 18.044 0.037 1 561 48 48 ALA N N 122.403 0.036 1 562 49 49 GLN H H 8.411 0.005 1 563 49 49 GLN HA H 4.454 0.006 1 564 49 49 GLN HB2 H 1.928 0.007 2 565 49 49 GLN HB3 H 2.231 0.013 2 566 49 49 GLN HE21 H 6.799 0.004 1 567 49 49 GLN HE22 H 7.520 0.004 1 568 49 49 GLN HG2 H 2.274 0.007 1 569 49 49 GLN HG3 H 2.274 0.007 1 570 49 49 GLN C C 175.182 0.012 1 571 49 49 GLN CA C 55.678 0.032 1 572 49 49 GLN CB C 30.058 0.065 1 573 49 49 GLN CD C 180.780 0.000 1 574 49 49 GLN CG C 34.228 0.041 1 575 49 49 GLN N N 111.462 0.024 1 576 49 49 GLN NE2 N 112.168 0.022 1 577 50 50 ARG H H 7.245 0.007 1 578 50 50 ARG HA H 4.630 0.007 1 579 50 50 ARG HB2 H 1.812 0.010 2 580 50 50 ARG HB3 H 1.871 0.004 2 581 50 50 ARG HD2 H 3.034 0.006 2 582 50 50 ARG HD3 H 3.068 0.009 2 583 50 50 ARG HE H 7.091 0.010 1 584 50 50 ARG HG2 H 1.253 0.009 2 585 50 50 ARG HG3 H 1.476 0.008 2 586 50 50 ARG C C 173.323 0.012 1 587 50 50 ARG CA C 55.314 0.019 1 588 50 50 ARG CB C 32.486 0.045 1 589 50 50 ARG CD C 43.566 0.024 1 590 50 50 ARG CG C 26.193 0.064 1 591 50 50 ARG N N 115.629 0.029 1 592 50 50 ARG NE N 108.544 0.034 1 593 51 51 SER H H 8.533 0.005 1 594 51 51 SER HA H 5.431 0.006 1 595 51 51 SER HB2 H 3.389 0.010 2 596 51 51 SER HB3 H 3.423 0.013 2 597 51 51 SER C C 173.276 0.066 1 598 51 51 SER CA C 57.221 0.038 1 599 51 51 SER CB C 65.274 0.057 1 600 51 51 SER N N 115.871 0.032 1 601 52 52 ILE H H 8.742 0.017 1 602 52 52 ILE HA H 4.465 0.006 1 603 52 52 ILE HB H 1.498 0.004 1 604 52 52 ILE HD1 H 0.477 0.004 1 605 52 52 ILE HG12 H 0.824 0.009 2 606 52 52 ILE HG13 H 1.262 0.005 2 607 52 52 ILE HG2 H 0.644 0.004 1 608 52 52 ILE C C 174.559 0.019 1 609 52 52 ILE CA C 60.254 0.059 1 610 52 52 ILE CB C 41.873 0.047 1 611 52 52 ILE CD1 C 13.917 0.048 1 612 52 52 ILE CG1 C 26.784 0.041 1 613 52 52 ILE CG2 C 17.627 0.056 1 614 52 52 ILE N N 119.943 0.043 1 615 53 53 CYS H H 8.890 0.005 1 616 53 53 CYS HA H 5.082 0.012 1 617 53 53 CYS HB2 H 2.657 0.007 2 618 53 53 CYS HB3 H 3.637 0.016 2 619 53 53 CYS C C 173.861 0.000 1 620 53 53 CYS CA C 55.977 0.033 1 621 53 53 CYS CB C 44.491 0.061 1 622 53 53 CYS N N 124.715 0.048 1 623 54 54 ILE H H 9.766 0.012 1 624 54 54 ILE HA H 4.802 0.008 1 625 54 54 ILE HB H 2.220 0.006 1 626 54 54 ILE HD1 H 0.783 0.003 1 627 54 54 ILE HG12 H 1.268 0.003 1 628 54 54 ILE HG13 H 1.267 0.003 1 629 54 54 ILE HG2 H 1.229 0.007 1 630 54 54 ILE C C 174.674 0.000 1 631 54 54 ILE CA C 58.156 0.041 1 632 54 54 ILE CB C 38.976 0.048 1 633 54 54 ILE CD1 C 11.813 0.030 1 634 54 54 ILE CG1 C 27.522 0.085 1 635 54 54 ILE CG2 C 18.789 0.044 1 636 54 54 ILE N N 124.204 0.036 1 637 55 55 HIS H H 8.397 0.007 1 638 55 55 HIS HA H 4.340 0.004 1 639 55 55 HIS HB2 H 2.709 0.011 2 640 55 55 HIS HB3 H 2.845 0.010 2 641 55 55 HIS HD2 H 7.080 0.003 1 642 55 55 HIS HE1 H 7.765 0.003 1 643 55 55 HIS CA C 56.628 0.051 1 644 55 55 HIS CB C 32.868 0.101 1 645 55 55 HIS CD2 C 118.297 0.036 1 646 55 55 HIS CE1 C 139.355 0.012 1 647 55 55 HIS N N 127.325 0.034 1 648 56 56 PRO HA H 4.328 0.006 1 649 56 56 PRO HB2 H 1.846 0.004 2 650 56 56 PRO HB3 H 2.059 0.004 2 651 56 56 PRO HD2 H 2.323 0.007 2 652 56 56 PRO HD3 H 3.656 0.005 2 653 56 56 PRO HG2 H 1.376 0.004 2 654 56 56 PRO HG3 H 1.686 0.005 2 655 56 56 PRO C C 176.708 0.000 1 656 56 56 PRO CA C 65.299 0.043 1 657 56 56 PRO CB C 32.607 0.055 1 658 56 56 PRO CD C 50.938 0.060 1 659 56 56 PRO CG C 28.212 0.029 1 660 57 57 GLN H H 10.603 0.007 1 661 57 57 GLN HA H 4.501 0.005 1 662 57 57 GLN HB2 H 1.962 0.007 2 663 57 57 GLN HB3 H 2.394 0.005 2 664 57 57 GLN HE21 H 6.850 0.003 1 665 57 57 GLN HE22 H 7.552 0.004 1 666 57 57 GLN HG2 H 2.393 0.006 1 667 57 57 GLN HG3 H 2.393 0.006 1 668 57 57 GLN C C 176.417 0.041 1 669 57 57 GLN CA C 54.960 0.033 1 670 57 57 GLN CB C 28.202 0.053 1 671 57 57 GLN CD C 180.402 0.014 1 672 57 57 GLN CG C 34.906 0.050 1 673 57 57 GLN N N 117.094 0.039 1 674 57 57 GLN NE2 N 112.541 0.016 1 675 58 58 ASN H H 8.264 0.007 1 676 58 58 ASN HA H 4.699 0.013 1 677 58 58 ASN HB2 H 2.806 0.005 2 678 58 58 ASN HB3 H 3.053 0.005 2 679 58 58 ASN HD21 H 7.117 0.010 1 680 58 58 ASN HD22 H 7.371 0.003 1 681 58 58 ASN CA C 52.770 0.001 1 682 58 58 ASN CB C 40.779 0.032 1 683 58 58 ASN N N 122.568 0.042 1 684 58 58 ASN ND2 N 113.123 0.027 1 685 59 59 PRO HA H 4.415 0.003 1 686 59 59 PRO HB2 H 1.990 0.006 2 687 59 59 PRO HB3 H 2.394 0.004 2 688 59 59 PRO HD2 H 3.655 0.003 2 689 59 59 PRO HD3 H 4.040 0.004 2 690 59 59 PRO HG2 H 1.981 0.009 2 691 59 59 PRO HG3 H 2.070 0.006 2 692 59 59 PRO C C 178.495 0.001 1 693 59 59 PRO CA C 64.881 0.031 1 694 59 59 PRO CB C 32.296 0.040 1 695 59 59 PRO CD C 51.512 0.067 1 696 59 59 PRO CG C 27.357 0.058 1 697 60 60 SER H H 8.707 0.010 1 698 60 60 SER HA H 4.357 0.005 1 699 60 60 SER HB2 H 3.656 0.008 2 700 60 60 SER HB3 H 3.911 0.004 2 701 60 60 SER C C 175.512 0.061 1 702 60 60 SER CA C 61.463 0.078 1 703 60 60 SER CB C 63.120 0.062 1 704 60 60 SER N N 114.475 0.025 1 705 61 61 LEU H H 7.549 0.005 1 706 61 61 LEU HA H 4.006 0.006 1 707 61 61 LEU HB2 H 1.383 0.009 2 708 61 61 LEU HB3 H 1.525 0.005 2 709 61 61 LEU HD1 H 0.358 0.008 2 710 61 61 LEU HD2 H 0.471 0.009 2 711 61 61 LEU HG H 1.227 0.005 1 712 61 61 LEU C C 177.590 0.003 1 713 61 61 LEU CA C 56.495 0.066 1 714 61 61 LEU CB C 41.712 0.030 1 715 61 61 LEU CD1 C 23.955 0.061 2 716 61 61 LEU CD2 C 25.022 0.035 2 717 61 61 LEU CG C 26.963 0.049 1 718 61 61 LEU N N 120.340 0.048 1 719 62 62 SER H H 7.651 0.005 1 720 62 62 SER HA H 4.116 0.007 1 721 62 62 SER HB2 H 3.930 0.002 1 722 62 62 SER HB3 H 3.930 0.002 1 723 62 62 SER C C 176.777 0.011 1 724 62 62 SER CA C 61.909 0.076 1 725 62 62 SER CB C 62.626 0.049 1 726 62 62 SER N N 113.674 0.037 1 727 63 63 GLN H H 7.852 0.006 1 728 63 63 GLN HA H 4.080 0.006 1 729 63 63 GLN HB2 H 1.958 0.007 2 730 63 63 GLN HB3 H 2.008 0.005 2 731 63 63 GLN HE21 H 6.810 0.003 1 732 63 63 GLN HE22 H 7.391 0.003 1 733 63 63 GLN HG2 H 2.234 0.005 1 734 63 63 GLN HG3 H 2.234 0.005 1 735 63 63 GLN C C 177.485 0.021 1 736 63 63 GLN CA C 58.305 0.028 1 737 63 63 GLN CB C 28.542 0.045 1 738 63 63 GLN CD C 180.087 0.001 1 739 63 63 GLN CG C 33.959 0.024 1 740 63 63 GLN N N 119.317 0.025 1 741 63 63 GLN NE2 N 111.923 0.036 1 742 64 64 TRP H H 7.726 0.007 1 743 64 64 TRP HA H 4.278 0.007 1 744 64 64 TRP HB2 H 3.026 0.010 2 745 64 64 TRP HB3 H 3.124 0.011 2 746 64 64 TRP HD1 H 6.838 0.006 1 747 64 64 TRP HE1 H 9.993 0.003 1 748 64 64 TRP HE3 H 6.995 0.007 1 749 64 64 TRP HH2 H 6.890 0.002 1 750 64 64 TRP HZ2 H 7.224 0.004 1 751 64 64 TRP HZ3 H 6.678 0.003 1 752 64 64 TRP C C 177.902 0.000 1 753 64 64 TRP CA C 60.587 0.059 1 754 64 64 TRP CB C 28.955 0.076 1 755 64 64 TRP CD1 C 126.332 0.040 1 756 64 64 TRP CE3 C 120.257 0.083 1 757 64 64 TRP CH2 C 123.855 0.029 1 758 64 64 TRP CZ2 C 114.362 0.025 1 759 64 64 TRP CZ3 C 121.244 0.056 1 760 64 64 TRP N N 120.623 0.040 1 761 64 64 TRP NE1 N 129.530 0.018 1 762 65 65 PHE H H 8.137 0.007 1 763 65 65 PHE HA H 4.151 0.010 1 764 65 65 PHE HB2 H 3.005 0.006 2 765 65 65 PHE HB3 H 3.141 0.009 2 766 65 65 PHE HD1 H 7.167 0.002 3 767 65 65 PHE HD2 H 7.167 0.002 3 768 65 65 PHE HE1 H 7.058 0.004 3 769 65 65 PHE HE2 H 7.058 0.004 3 770 65 65 PHE HZ H 6.856 0.002 1 771 65 65 PHE C C 177.589 0.000 1 772 65 65 PHE CA C 59.694 0.067 1 773 65 65 PHE CB C 38.891 0.053 1 774 65 65 PHE CD1 C 131.638 0.002 3 775 65 65 PHE CD2 C 131.638 0.002 3 776 65 65 PHE CE1 C 131.254 0.042 3 777 65 65 PHE CE2 C 131.254 0.042 3 778 65 65 PHE CZ C 129.285 0.050 1 779 65 65 PHE N N 117.072 0.032 1 780 66 66 GLU H H 8.017 0.006 1 781 66 66 GLU HA H 4.037 0.004 1 782 66 66 GLU HB2 H 1.931 0.002 2 783 66 66 GLU HB3 H 1.975 0.001 2 784 66 66 GLU HG2 H 2.124 0.004 2 785 66 66 GLU HG3 H 2.270 0.004 2 786 66 66 GLU C C 177.520 0.000 1 787 66 66 GLU CA C 58.325 0.055 1 788 66 66 GLU CB C 29.714 0.056 1 789 66 66 GLU CG C 36.268 0.022 1 790 66 66 GLU N N 119.050 0.039 1 791 67 67 HIS H H 7.921 0.010 1 792 67 67 HIS HA H 4.454 0.010 1 793 67 67 HIS HB2 H 3.087 0.007 2 794 67 67 HIS HB3 H 3.169 0.009 2 795 67 67 HIS HD2 H 7.078 0.004 1 796 67 67 HIS C C 175.852 0.039 1 797 67 67 HIS CA C 56.950 0.075 1 798 67 67 HIS CB C 29.342 0.058 1 799 67 67 HIS CD2 C 119.917 0.011 1 800 67 67 HIS N N 117.102 0.138 1 801 68 68 GLN H H 7.920 0.005 1 802 68 68 GLN HA H 3.993 0.008 1 803 68 68 GLN HB2 H 1.677 0.007 2 804 68 68 GLN HB3 H 1.866 0.009 2 805 68 68 GLN HE21 H 6.449 0.004 1 806 68 68 GLN HE22 H 6.777 0.003 1 807 68 68 GLN HG2 H 1.737 0.005 2 808 68 68 GLN HG3 H 1.878 0.008 2 809 68 68 GLN C C 176.653 0.055 1 810 68 68 GLN CA C 56.492 0.035 1 811 68 68 GLN CB C 28.889 0.040 1 812 68 68 GLN CG C 33.081 0.020 1 813 68 68 GLN N N 119.198 0.042 1 814 68 68 GLN NE2 N 111.735 0.032 1 815 69 69 GLU H H 8.333 0.008 1 816 69 69 GLU HA H 4.026 0.008 1 817 69 69 GLU HB2 H 1.923 0.006 2 818 69 69 GLU HB3 H 1.976 0.006 2 819 69 69 GLU HG2 H 2.153 0.005 2 820 69 69 GLU HG3 H 2.221 0.005 2 821 69 69 GLU C C 177.202 0.013 1 822 69 69 GLU CA C 57.835 0.048 1 823 69 69 GLU CB C 29.691 0.054 1 824 69 69 GLU CG C 36.213 0.008 1 825 69 69 GLU N N 120.879 0.036 1 826 70 70 ARG H H 8.029 0.008 1 827 70 70 ARG HA H 4.129 0.004 1 828 70 70 ARG HB2 H 1.715 0.006 2 829 70 70 ARG HB3 H 1.766 0.006 2 830 70 70 ARG HD2 H 3.064 0.006 1 831 70 70 ARG HD3 H 3.064 0.006 1 832 70 70 ARG HE H 7.200 0.001 1 833 70 70 ARG HG2 H 1.526 0.006 2 834 70 70 ARG HG3 H 1.580 0.006 2 835 70 70 ARG C C 176.875 0.028 1 836 70 70 ARG CA C 56.916 0.023 1 837 70 70 ARG CB C 30.371 0.042 1 838 70 70 ARG CD C 43.366 0.006 1 839 70 70 ARG CG C 27.282 0.037 1 840 70 70 ARG N N 120.046 0.051 1 841 70 70 ARG NE N 108.621 0.001 1 842 71 71 LYS H H 7.989 0.004 1 843 71 71 LYS HA H 4.153 0.007 1 844 71 71 LYS HB2 H 1.671 0.005 2 845 71 71 LYS HB3 H 1.721 0.006 2 846 71 71 LYS HD2 H 1.572 0.005 1 847 71 71 LYS HD3 H 1.572 0.005 1 848 71 71 LYS HE2 H 2.883 0.002 1 849 71 71 LYS HE3 H 2.883 0.002 1 850 71 71 LYS HG2 H 1.282 0.006 2 851 71 71 LYS HG3 H 1.332 0.005 2 852 71 71 LYS C C 176.854 0.002 1 853 71 71 LYS CA C 56.812 0.026 1 854 71 71 LYS CB C 32.772 0.022 1 855 71 71 LYS CD C 29.115 0.032 1 856 71 71 LYS CE C 42.150 0.033 1 857 71 71 LYS CG C 24.816 0.010 1 858 71 71 LYS N N 120.514 0.030 1 859 72 72 LEU H H 8.002 0.003 1 860 72 72 LEU HA H 4.199 0.009 1 861 72 72 LEU HB2 H 1.394 0.008 2 862 72 72 LEU HB3 H 1.504 0.006 2 863 72 72 LEU HD1 H 0.738 0.004 2 864 72 72 LEU HD2 H 0.784 0.004 2 865 72 72 LEU HG H 1.438 0.006 1 866 72 72 LEU C C 177.316 0.017 1 867 72 72 LEU CA C 55.412 0.030 1 868 72 72 LEU CB C 42.265 0.016 1 869 72 72 LEU CD1 C 23.404 0.037 2 870 72 72 LEU CD2 C 24.985 0.035 2 871 72 72 LEU CG C 26.865 0.016 1 872 72 72 LEU N N 121.161 0.027 1 873 73 73 HIS H H 8.256 0.016 1 874 73 73 HIS HA H 4.595 0.007 1 875 73 73 HIS HB2 H 3.111 0.007 2 876 73 73 HIS HB3 H 3.204 0.013 2 877 73 73 HIS HD2 H 7.120 0.005 1 878 73 73 HIS C C 175.270 0.043 1 879 73 73 HIS CA C 55.895 0.066 1 880 73 73 HIS CB C 29.550 0.050 1 881 73 73 HIS CD2 C 120.199 0.103 1 882 73 73 HIS N N 118.181 0.117 1 883 74 74 GLY H H 8.307 0.005 1 884 74 74 GLY HA2 H 3.929 0.010 2 885 74 74 GLY HA3 H 3.957 0.010 2 886 74 74 GLY C C 174.076 0.009 1 887 74 74 GLY CA C 45.463 0.046 1 888 74 74 GLY N N 109.464 0.033 1 889 75 75 THR H H 8.009 0.004 1 890 75 75 THR HA H 4.303 0.006 1 891 75 75 THR HB H 4.131 0.003 1 892 75 75 THR HG2 H 1.129 0.007 1 893 75 75 THR C C 174.312 0.020 1 894 75 75 THR CA C 61.789 0.060 1 895 75 75 THR CB C 69.950 0.076 1 896 75 75 THR CG2 C 21.813 0.002 1 897 75 75 THR N N 113.702 0.032 1 898 76 76 LEU H H 8.263 0.003 1 899 76 76 LEU HA H 4.536 0.005 1 900 76 76 LEU HB2 H 1.479 0.009 2 901 76 76 LEU HB3 H 1.541 0.004 2 902 76 76 LEU HD1 H 0.793 0.004 2 903 76 76 LEU HD2 H 0.796 0.004 2 904 76 76 LEU HG H 1.597 0.001 1 905 76 76 LEU CA C 53.177 0.020 1 906 76 76 LEU CB C 41.913 0.034 1 907 76 76 LEU CD1 C 23.693 0.009 2 908 76 76 LEU CD2 C 25.339 0.038 2 909 76 76 LEU CG C 26.986 0.000 1 910 76 76 LEU N N 125.598 0.035 1 911 77 77 PRO HA H 4.332 0.003 1 912 77 77 PRO HB2 H 1.760 0.009 2 913 77 77 PRO HB3 H 2.171 0.003 2 914 77 77 PRO HD2 H 3.505 0.004 2 915 77 77 PRO HD3 H 3.743 0.005 2 916 77 77 PRO HG2 H 1.869 0.003 1 917 77 77 PRO HG3 H 1.869 0.003 1 918 77 77 PRO C C 176.257 0.000 1 919 77 77 PRO CA C 63.007 0.029 1 920 77 77 PRO CB C 32.062 0.022 1 921 77 77 PRO CD C 50.521 0.025 1 922 77 77 PRO CG C 27.411 0.100 1 923 78 78 LYS H H 8.206 0.002 1 924 78 78 LYS HA H 4.203 0.008 1 925 78 78 LYS HB2 H 1.674 0.006 2 926 78 78 LYS HB3 H 1.721 0.005 2 927 78 78 LYS HD2 H 1.607 0.005 1 928 78 78 LYS HD3 H 1.607 0.005 1 929 78 78 LYS HE2 H 2.922 0.004 1 930 78 78 LYS HE3 H 2.922 0.004 1 931 78 78 LYS HG2 H 1.334 0.005 2 932 78 78 LYS HG3 H 1.383 0.005 2 933 78 78 LYS C C 176.347 0.001 1 934 78 78 LYS CA C 56.234 0.018 1 935 78 78 LYS CB C 32.904 0.009 1 936 78 78 LYS CD C 29.198 0.001 1 937 78 78 LYS CE C 42.200 0.000 1 938 78 78 LYS CG C 24.840 0.000 1 939 78 78 LYS N N 120.575 0.023 1 940 79 79 LEU H H 8.092 0.001 1 941 79 79 LEU HA H 4.245 0.009 1 942 79 79 LEU HB2 H 1.246 0.006 2 943 79 79 LEU HB3 H 1.436 0.005 2 944 79 79 LEU HD1 H 0.676 0.005 2 945 79 79 LEU HD2 H 0.731 0.004 2 946 79 79 LEU HG H 1.437 0.005 1 947 79 79 LEU C C 176.354 0.004 1 948 79 79 LEU CA C 54.753 0.023 1 949 79 79 LEU CB C 42.590 0.037 1 950 79 79 LEU CD1 C 23.736 0.049 2 951 79 79 LEU CD2 C 25.158 0.034 2 952 79 79 LEU CG C 26.866 0.039 1 953 79 79 LEU N N 123.023 0.016 1 954 80 80 ASN H H 8.254 0.007 1 955 80 80 ASN HA H 4.630 0.005 1 956 80 80 ASN HB2 H 2.628 0.008 2 957 80 80 ASN HB3 H 2.745 0.005 2 958 80 80 ASN HD21 H 6.844 0.003 1 959 80 80 ASN HD22 H 7.535 0.005 1 960 80 80 ASN C C 174.846 0.003 1 961 80 80 ASN CA C 52.774 0.027 1 962 80 80 ASN CB C 38.979 0.040 1 963 80 80 ASN CG C 176.978 0.022 1 964 80 80 ASN N N 119.566 0.021 1 965 80 80 ASN ND2 N 112.705 0.035 1 966 81 81 PHE H H 8.212 0.002 1 967 81 81 PHE HA H 4.433 0.006 1 968 81 81 PHE HB2 H 2.894 0.005 2 969 81 81 PHE HB3 H 3.085 0.005 2 970 81 81 PHE HD1 H 7.098 0.002 3 971 81 81 PHE HD2 H 7.098 0.002 3 972 81 81 PHE HE1 H 7.160 0.002 3 973 81 81 PHE HE2 H 7.160 0.002 3 974 81 81 PHE C C 176.373 0.006 1 975 81 81 PHE CA C 58.481 0.047 1 976 81 81 PHE CB C 39.387 0.071 1 977 81 81 PHE CD1 C 131.663 0.069 3 978 81 81 PHE CD2 C 131.663 0.069 3 979 81 81 PHE CE1 C 131.481 0.043 3 980 81 81 PHE CE2 C 131.481 0.043 3 981 81 81 PHE N N 121.019 0.018 1 982 82 82 GLY H H 8.420 0.003 1 983 82 82 GLY HA2 H 3.833 0.008 1 984 82 82 GLY HA3 H 3.833 0.008 1 985 82 82 GLY C C 174.362 0.014 1 986 82 82 GLY CA C 45.793 0.058 1 987 82 82 GLY N N 109.337 0.013 1 988 83 83 MET H H 7.986 0.003 1 989 83 83 MET HA H 4.376 0.005 1 990 83 83 MET HB2 H 1.950 0.005 2 991 83 83 MET HB3 H 2.027 0.006 2 992 83 83 MET HE H 2.007 0.002 1 993 83 83 MET HG2 H 2.445 0.006 2 994 83 83 MET HG3 H 2.518 0.006 2 995 83 83 MET C C 176.277 0.009 1 996 83 83 MET CA C 55.797 0.025 1 997 83 83 MET CB C 32.900 0.014 1 998 83 83 MET CE C 17.012 0.017 1 999 83 83 MET CG C 32.169 0.065 1 1000 83 83 MET N N 119.324 0.021 1 1001 84 84 LEU H H 8.050 0.002 1 1002 84 84 LEU HA H 4.252 0.005 1 1003 84 84 LEU HB2 H 1.505 0.005 2 1004 84 84 LEU HB3 H 1.572 0.005 2 1005 84 84 LEU HD1 H 0.768 0.004 2 1006 84 84 LEU HD2 H 0.800 0.004 2 1007 84 84 LEU HG H 1.534 0.005 1 1008 84 84 LEU C C 177.124 0.004 1 1009 84 84 LEU CA C 55.418 0.030 1 1010 84 84 LEU CB C 42.235 0.019 1 1011 84 84 LEU CD1 C 23.599 0.004 2 1012 84 84 LEU CD2 C 25.108 0.038 2 1013 84 84 LEU CG C 26.815 0.003 1 1014 84 84 LEU N N 122.287 0.017 1 1015 85 85 ARG H H 8.120 0.002 1 1016 85 85 ARG HA H 4.253 0.004 1 1017 85 85 ARG HB2 H 1.681 0.007 2 1018 85 85 ARG HB3 H 1.759 0.008 2 1019 85 85 ARG HD2 H 3.102 0.008 1 1020 85 85 ARG HD3 H 3.102 0.008 1 1021 85 85 ARG HE H 7.179 0.004 1 1022 85 85 ARG HG2 H 1.531 0.005 1 1023 85 85 ARG HG3 H 1.531 0.005 1 1024 85 85 ARG C C 175.869 0.001 1 1025 85 85 ARG CA C 55.931 0.048 1 1026 85 85 ARG CB C 30.917 0.052 1 1027 85 85 ARG CD C 43.418 0.024 1 1028 85 85 ARG CG C 27.145 0.065 1 1029 85 85 ARG N N 121.383 0.021 1 1030 85 85 ARG NE N 108.719 0.033 1 1031 86 86 LYS H H 8.233 0.003 1 1032 86 86 LYS HA H 4.239 0.008 1 1033 86 86 LYS HB2 H 1.693 0.006 2 1034 86 86 LYS HB3 H 1.772 0.005 2 1035 86 86 LYS HD2 H 1.612 0.006 1 1036 86 86 LYS HD3 H 1.612 0.006 1 1037 86 86 LYS HE2 H 2.920 0.006 1 1038 86 86 LYS HE3 H 2.920 0.006 1 1039 86 86 LYS HG2 H 1.342 0.006 2 1040 86 86 LYS HG3 H 1.380 0.007 2 1041 86 86 LYS C C 176.385 0.001 1 1042 86 86 LYS CA C 56.400 0.065 1 1043 86 86 LYS CB C 33.026 0.032 1 1044 86 86 LYS CD C 29.128 0.016 1 1045 86 86 LYS CE C 42.145 0.026 1 1046 86 86 LYS CG C 24.767 0.012 1 1047 86 86 LYS N N 122.822 0.013 1 1048 87 87 MET H H 8.377 0.002 1 1049 87 87 MET HA H 4.473 0.003 1 1050 87 87 MET HB2 H 1.934 0.005 2 1051 87 87 MET HB3 H 2.067 0.008 2 1052 87 87 MET HE H 2.007 0.002 1 1053 87 87 MET HG2 H 2.463 0.007 2 1054 87 87 MET HG3 H 2.552 0.007 2 1055 87 87 MET C C 175.540 0.002 1 1056 87 87 MET CA C 55.273 0.018 1 1057 87 87 MET CB C 33.084 0.049 1 1058 87 87 MET CE C 17.012 0.017 1 1059 87 87 MET CG C 32.105 0.027 1 1060 87 87 MET N N 122.519 0.010 1 1061 88 88 GLY H H 7.925 0.002 1 1062 88 88 GLY HA2 H 3.701 0.011 1 1063 88 88 GLY HA3 H 3.701 0.011 1 1064 88 88 GLY CA C 46.209 0.030 1 1065 88 88 GLY N N 116.260 0.023 1 stop_ save_