data_19824 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a TrkAIg2 domain construct for use in drug discovery ; _BMRB_accession_number 19824 _BMRB_flat_file_name bmr19824.str _Entry_type original _Submission_date 2014-02-28 _Accession_date 2014-02-28 _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 Shoemark D. K. . 2 Fahey M. . . 3 Williams C. . . 4 Sessions R. B. . 5 Crump Matthew P. . 6 Allen-birt S. J. . 7 A. S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 574 "13C chemical shifts" 441 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-12 original author . stop_ _Original_release_date 2015-01-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'GDNF, NGF and BDNF as therapeutic options for neurodegeneration.' _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 Allen S. J. . 2 Watson J. J. . 3 Shoemark D. K. . 4 Barua N. U. . 5 Patel N. K. . stop_ _Journal_abbreviation 'Pharmacology & Therapeutics' _Journal_name_full 'Pharmacology & Therapeutics' _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 '138 (2013)155' save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of a TrkAIg2 domain construct for use in drug discovery' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HIGH AFFINITY NERVE GROWTH FACTOR RECEPTOR' $HIGH_AFFINITY_NERVE_GROWTH_FACTOR_RECEPTOR stop_ _System_molecular_weight 11776.0322 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HIGH_AFFINITY_NERVE_GROWTH_FACTOR_RECEPTOR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIGH_AFFINITY_NERVE_GROWTH_FACTOR_RECEPTOR _Molecular_mass 11776.0322 _Mol_thiol_state 'all disulfide bound' _Details 'P285C, F367C INTRODUCED TO ADD A DISULPHIDE IMPROVE PROTEIN STABILITY' ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; DDDDDVSFCASVQLHTAVEM HHWCIPFSVDGQPAPSLRWL FNGSVLNETSFIFTEFLEPA ANETVRHGCLRLNQPTHVNN GNYTLLAANPCGQASASIMA AFMDNPF ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ASP 3 ASP 4 ASP 5 ASP 6 VAL 7 SER 8 PHE 9 CYS 10 ALA 11 SER 12 VAL 13 GLN 14 LEU 15 HIS 16 THR 17 ALA 18 VAL 19 GLU 20 MET 21 HIS 22 HIS 23 TRP 24 CYS 25 ILE 26 PRO 27 PHE 28 SER 29 VAL 30 ASP 31 GLY 32 GLN 33 PRO 34 ALA 35 PRO 36 SER 37 LEU 38 ARG 39 TRP 40 LEU 41 PHE 42 ASN 43 GLY 44 SER 45 VAL 46 LEU 47 ASN 48 GLU 49 THR 50 SER 51 PHE 52 ILE 53 PHE 54 THR 55 GLU 56 PHE 57 LEU 58 GLU 59 PRO 60 ALA 61 ALA 62 ASN 63 GLU 64 THR 65 VAL 66 ARG 67 HIS 68 GLY 69 CYS 70 LEU 71 ARG 72 LEU 73 ASN 74 GLN 75 PRO 76 THR 77 HIS 78 VAL 79 ASN 80 ASN 81 GLY 82 ASN 83 TYR 84 THR 85 LEU 86 LEU 87 ALA 88 ALA 89 ASN 90 PRO 91 CYS 92 GLY 93 GLN 94 ALA 95 SER 96 ALA 97 SER 98 ILE 99 MET 100 ALA 101 ALA 102 PHE 103 MET 104 ASP 105 ASN 106 PRO 107 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1HE7 "Human Nerve Growth Factor Receptor Trka" 91.59 126 98.98 98.98 4.59e-64 PDB 1WWA "Ngf Binding Domain Of Human Trka Receptor" 96.26 109 97.09 98.06 5.77e-66 PDB 1WWW "Ngf In Complex With Domain 5 Of The Trka Receptor" 94.39 101 98.02 98.02 5.97e-65 PDB 2IFG "Structure Of The Extracellular Segment Of Human Trka In Complex With Nerve Growth Factor" 95.33 347 97.06 98.04 3.38e-62 PDB 4CRP "Solution Structure Of A Trkaig2 Domain Construct For Use In Drug Discovery" 100.00 107 100.00 100.00 5.69e-73 DBJ BAA34355 "TRKA [Homo sapiens]" 96.26 796 97.09 98.06 2.41e-60 DBJ BAF83448 "unnamed protein product [Homo sapiens]" 96.26 793 97.09 98.06 1.99e-60 DBJ BAG35582 "unnamed protein product [Homo sapiens]" 96.26 796 97.09 98.06 2.41e-60 GB AAH62580 "NTRK1 protein, partial [Homo sapiens]" 96.26 795 97.09 98.06 2.33e-60 GB AAI36555 "Neurotrophic tyrosine kinase, receptor, type 1 [Homo sapiens]" 96.26 790 97.09 98.06 2.04e-60 GB AAI44240 "Neurotrophic tyrosine kinase, receptor, type 1 [Homo sapiens]" 96.26 790 97.09 98.06 2.04e-60 GB AHW56542 "neurotrophic tyrosine kinase receptor type 1 isoform A, partial [Homo sapiens]" 96.26 790 97.09 98.06 2.04e-60 GB AHW56543 "neurotrophic tyrosine kinase receptor type 1 isoform B, partial [Homo sapiens]" 96.26 608 97.09 98.06 1.54e-61 REF NP_001007793 "high affinity nerve growth factor receptor isoform 3 [Homo sapiens]" 96.26 760 97.09 98.06 9.85e-61 REF NP_001012331 "high affinity nerve growth factor receptor isoform 1 precursor [Homo sapiens]" 96.26 790 97.09 98.06 2.04e-60 REF NP_002520 "high affinity nerve growth factor receptor isoform 2 precursor [Homo sapiens]" 96.26 796 97.09 98.06 2.41e-60 REF XP_001114243 "PREDICTED: high affinity nerve growth factor receptor-like isoform 1 [Macaca mulatta]" 96.26 822 97.09 98.06 2.23e-60 REF XP_001145942 "PREDICTED: high affinity nerve growth factor receptor isoform X2 [Pan troglodytes]" 96.26 816 97.09 98.06 2.16e-60 SP P04629 "RecName: Full=High affinity nerve growth factor receptor; AltName: Full=Neurotrophic tyrosine kinase receptor type 1; AltName: " 96.26 796 97.09 98.06 2.41e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIGH_AFFINITY_NERVE_GROWTH_FACTOR_RECEPTOR 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_type _Vector_name _Details $HIGH_AFFINITY_NERVE_GROWTH_FACTOR_RECEPTOR 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) 'pET system' pET24a 'Expressed in E. coli and refolded in vitro' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 0.5-1mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HIGH_AFFINITY_NERVE_GROWTH_FACTOR_RECEPTOR 0.75 mM 0.5 1 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details 'water refined using the RECOORD protocol' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_UnityInova-600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.9], temp [293], pressure [1], ionStrength [10.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10.000 . mM pH 6.900 . pH pressure 1.000 . atm temperature 293.000 . 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 0.0 internal 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4crp/ebi/trka_6.csdep.csh' loop_ _Software_label $CNS stop_ loop_ _Experiment_label NOESY TOCSY HNCA HNCACB CCONH HCCH-TOCSY HCCONH 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 'HIGH AFFINITY NERVE GROWTH FACTOR RECEPTOR' _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 6 6 VAL H H 8.063 0.006 1 2 6 6 VAL HA H 4.175 0.011 1 3 6 6 VAL HB H 2.140 0.018 1 4 6 6 VAL HG1 H 0.907 0.01 2 5 6 6 VAL HG2 H 0.889 0.014 2 6 6 6 VAL C C 176.057 0.012 1 7 6 6 VAL CA C 62.225 0.079 1 8 6 6 VAL CB C 32.493 0.076 1 9 6 6 VAL CG1 C 20.538 0.097 2 10 6 6 VAL CG2 C 21.449 0.038 2 11 6 6 VAL N N 120.135 0.099 1 12 7 7 SER H H 8.230 0.01 1 13 7 7 SER HA H 4.391 0.01 1 14 7 7 SER HB2 H 3.793 0.011 2 15 7 7 SER HB3 H 3.791 0.02 2 16 7 7 SER C C 173.997 0.002 1 17 7 7 SER CA C 58.406 0.099 1 18 7 7 SER CB C 64.339 0.068 1 19 7 7 SER N N 119.211 0.096 1 20 8 8 PHE H H 8.709 0.017 1 21 8 8 PHE HA H 4.873 0.014 1 22 8 8 PHE HB2 H 3.089 0.011 2 23 8 8 PHE HB3 H 3.408 0.015 2 24 8 8 PHE HD1 H 7.180 0.011 1 25 8 8 PHE HD2 H 7.180 0.011 1 26 8 8 PHE HE2 H 6.054 0.000 1 27 8 8 PHE HZ H 7.314 0.009 1 28 8 8 PHE C C 175.770 0.005 1 29 8 8 PHE CA C 57.238 0.109 1 30 8 8 PHE CB C 39.726 0.083 1 31 8 8 PHE CD1 C 131.916 0.176 1 32 8 8 PHE CD2 C 131.916 0.176 1 33 8 8 PHE CZ C 129.071 0.067 1 34 8 8 PHE N N 118.378 0.049 1 35 9 9 CYS H H 8.731 0.005 1 36 9 9 CYS HA H 4.816 0.000 1 37 9 9 CYS HB2 H 3.192 0.011 1 38 9 9 CYS HB3 H 3.192 0.013 1 39 9 9 CYS C C 173.121 0.003 1 40 9 9 CYS CA C 58.686 0.08 1 41 9 9 CYS CB C 41.978 0.033 1 42 9 9 CYS N N 123.064 0.05 1 43 10 10 ALA H H 7.657 0.007 1 44 10 10 ALA HA H 4.805 0.024 1 45 10 10 ALA HB H 1.062 0.011 1 46 10 10 ALA C C 175.970 0.007 1 47 10 10 ALA CA C 51.870 0.119 1 48 10 10 ALA CB C 20.263 0.051 1 49 10 10 ALA N N 121.224 0.13 1 50 11 11 SER H H 8.269 0.007 1 51 11 11 SER HA H 4.466 0.015 1 52 11 11 SER HB2 H 3.737 0.02 2 53 11 11 SER HB3 H 3.749 0.019 2 54 11 11 SER C C 172.298 0.005 1 55 11 11 SER CA C 57.201 0.095 1 56 11 11 SER CB C 65.600 0.051 1 57 11 11 SER N N 113.788 0.09 1 58 12 12 VAL H H 8.514 0.008 1 59 12 12 VAL HA H 5.008 0.013 1 60 12 12 VAL HB H 1.700 0.014 1 61 12 12 VAL HG1 H 0.670 0.02 2 62 12 12 VAL HG2 H 0.693 0.022 2 63 12 12 VAL C C 173.203 0.007 1 64 12 12 VAL CA C 60.101 0.128 1 65 12 12 VAL CB C 35.875 0.083 1 66 12 12 VAL CG1 C 22.096 0.02 2 67 12 12 VAL CG2 C 21.693 0.202 2 68 12 12 VAL N N 118.709 0.098 1 69 13 13 GLN H H 8.584 0.014 1 70 13 13 GLN HA H 4.482 0.014 1 71 13 13 GLN HB2 H 1.902 0.013 2 72 13 13 GLN HB3 H 1.909 0.013 2 73 13 13 GLN HG2 H 2.248 0.013 2 74 13 13 GLN HG3 H 2.246 0.012 2 75 13 13 GLN HE21 H 6.815 0.009 1 76 13 13 GLN HE22 H 7.525 0.016 1 77 13 13 GLN C C 173.838 0.006 1 78 13 13 GLN CA C 55.083 0.241 1 79 13 13 GLN CB C 32.846 0.095 1 80 13 13 GLN CG C 34.038 0.062 1 81 13 13 GLN CD C 180.477 0.007 1 82 13 13 GLN N N 123.275 0.083 1 83 13 13 GLN NE2 N 112.063 0.219 1 84 14 14 LEU H H 8.287 0.01 1 85 14 14 LEU HA H 5.232 0.027 1 86 14 14 LEU HB2 H 1.494 0.018 2 87 14 14 LEU HB3 H 1.360 0.006 2 88 14 14 LEU HG H 1.480 0.016 1 89 14 14 LEU HD1 H 1.030 0.009 2 90 14 14 LEU HD2 H 1.121 0.011 2 91 14 14 LEU C C 175.319 0.002 1 92 14 14 LEU CA C 53.714 0.121 1 93 14 14 LEU CB C 46.993 0.076 1 94 14 14 LEU CG C 27.463 0.322 1 95 14 14 LEU CD1 C 26.287 0.054 2 96 14 14 LEU CD2 C 26.168 0.072 2 97 14 14 LEU N N 122.363 0.084 1 98 15 15 HIS H H 8.138 0.01 1 99 15 15 HIS HA H 4.948 0.025 1 100 15 15 HIS HB2 H 3.446 0.01 2 101 15 15 HIS HB3 H 2.752 0.017 2 102 15 15 HIS HD2 H 6.835 0.011 1 103 15 15 HIS HE1 H 8.172 0.029 1 104 15 15 HIS C C 171.815 0.006 1 105 15 15 HIS CA C 54.040 0.144 1 106 15 15 HIS CB C 32.881 0.076 1 107 15 15 HIS CD2 C 119.796 0.215 1 108 15 15 HIS CE1 C 136.707 0.072 1 109 15 15 HIS N N 120.720 0.081 1 110 16 16 THR H H 7.742 0.007 1 111 16 16 THR HA H 4.054 0.016 1 112 16 16 THR HB H 4.123 0.015 1 113 16 16 THR HG2 H 1.455 0.01 1 114 16 16 THR C C 174.202 0.006 1 115 16 16 THR CA C 63.475 0.078 1 116 16 16 THR CB C 70.146 0.114 1 117 16 16 THR CG2 C 22.190 0.078 1 118 16 16 THR N N 110.904 0.116 1 119 17 17 ALA H H 8.422 0.008 1 120 17 17 ALA HA H 4.863 0.028 1 121 17 17 ALA HB H 1.446 0.006 1 122 17 17 ALA C C 177.543 0.023 1 123 17 17 ALA CA C 53.069 0.118 1 124 17 17 ALA CB C 19.753 0.085 1 125 17 17 ALA N N 124.342 0.12 1 126 18 18 VAL H H 9.208 0.006 1 127 18 18 VAL HA H 4.409 0.017 1 128 18 18 VAL HB H 1.903 0.014 1 129 18 18 VAL HG1 H 0.918 0.017 2 130 18 18 VAL HG2 H 0.862 0.01 2 131 18 18 VAL C C 173.015 0.016 1 132 18 18 VAL CA C 60.433 0.108 1 133 18 18 VAL CB C 36.237 0.072 1 134 18 18 VAL CG1 C 20.726 0.033 2 135 18 18 VAL CG2 C 21.354 0.048 2 136 18 18 VAL N N 119.820 0.156 1 137 19 19 GLU H H 8.217 0.009 1 138 19 19 GLU HA H 3.122 0.014 1 139 19 19 GLU HB2 H 1.258 0.014 2 140 19 19 GLU HB3 H -0.227 0.013 2 141 19 19 GLU HG2 H 1.117 0.01 2 142 19 19 GLU HG3 H 0.864 0.009 2 143 19 19 GLU C C 174.947 0.000 1 144 19 19 GLU CA C 56.190 0.05 1 145 19 19 GLU CB C 29.075 0.111 1 146 19 19 GLU CG C 35.602 0.047 1 147 19 19 GLU N N 128.644 0.152 1 148 20 20 MET H H 8.181 0.012 1 149 20 20 MET HA H 4.276 0.011 1 150 20 20 MET HB2 H 1.763 0.009 2 151 20 20 MET HB3 H 1.622 0.016 2 152 20 20 MET HG2 H 2.037 0.011 2 153 20 20 MET HG3 H 1.899 0.016 2 154 20 20 MET HE H 1.926 0.003 1 155 20 20 MET CA C 54.507 0.073 1 156 20 20 MET CB C 31.498 0.121 1 157 20 20 MET CG C 30.378 0.094 1 158 20 20 MET CE C 16.779 0.052 1 159 20 20 MET N N 128.869 0.071 1 160 21 21 HIS H H 8.279 0.029 1 161 21 21 HIS HA H 3.971 0.01 1 162 21 21 HIS HB2 H 3.533 0.032 2 163 21 21 HIS HB3 H 3.470 0.025 2 164 21 21 HIS HD2 H 7.112 0.004 1 165 21 21 HIS HE1 H 7.930 0.02 1 166 21 21 HIS C C 176.221 0.000 1 167 21 21 HIS CA C 61.091 0.102 1 168 21 21 HIS CB C 28.563 0.173 1 169 21 21 HIS CD2 C 118.791 0.067 1 170 21 21 HIS CE1 C 137.697 0.000 1 171 21 21 HIS N N 120.418 0.149 1 172 22 22 HIS H H 7.475 0.006 1 173 22 22 HIS HA H 4.885 0.023 1 174 22 22 HIS HB2 H 3.220 0.01 2 175 22 22 HIS HB3 H 3.272 0.006 2 176 22 22 HIS HD2 H 7.101 0.007 1 177 22 22 HIS HE1 H 7.991 0.000 1 178 22 22 HIS C C 174.058 0.026 1 179 22 22 HIS CA C 55.502 0.08 1 180 22 22 HIS CB C 31.922 0.043 1 181 22 22 HIS CE1 C 137.539 0.000 1 182 22 22 HIS N N 115.972 0.064 1 183 23 23 TRP H H 8.744 0.011 1 184 23 23 TRP HA H 4.996 0.014 1 185 23 23 TRP HB2 H 3.197 0.016 2 186 23 23 TRP HB3 H 3.013 0.026 2 187 23 23 TRP HD1 H 7.117 0.011 1 188 23 23 TRP HE1 H 10.279 0.024 1 189 23 23 TRP HE3 H 7.252 0.025 1 190 23 23 TRP HZ2 H 7.555 0.008 1 191 23 23 TRP HZ3 H 6.823 0.012 1 192 23 23 TRP HH2 H 7.244 0.01 1 193 23 23 TRP C C 175.749 0.005 1 194 23 23 TRP CA C 58.391 0.114 1 195 23 23 TRP CB C 31.629 0.11 1 196 23 23 TRP CD1 C 126.256 0.114 1 197 23 23 TRP CE3 C 118.937 0.082 1 198 23 23 TRP CZ2 C 114.735 0.157 1 199 23 23 TRP CZ3 C 121.421 0.183 1 200 23 23 TRP CH2 C 124.296 0.223 1 201 23 23 TRP N N 119.194 0.05 1 202 23 23 TRP NE1 N 129.726 0.024 1 203 24 24 CYS H H 9.102 0.008 1 204 24 24 CYS HA H 5.443 0.015 1 205 24 24 CYS HB2 H 3.528 0.016 2 206 24 24 CYS HB3 H 2.913 0.02 2 207 24 24 CYS C C 175.312 0.007 1 208 24 24 CYS CA C 55.158 0.088 1 209 24 24 CYS CB C 51.242 0.094 1 210 24 24 CYS N N 122.035 0.054 1 211 25 25 ILE H H 9.310 0.009 1 212 25 25 ILE HA H 4.633 0.023 1 213 25 25 ILE HB H 1.935 0.02 1 214 25 25 ILE HG12 H 1.464 0.024 2 215 25 25 ILE HG13 H 0.730 0.017 2 216 25 25 ILE HG2 H 1.151 0.014 1 217 25 25 ILE HD1 H 0.097 0.016 1 218 25 25 ILE C C 173.619 0.000 1 219 25 25 ILE CA C 60.378 0.144 1 220 25 25 ILE CB C 38.132 0.093 1 221 25 25 ILE CG1 C 27.470 0.159 1 222 25 25 ILE CG2 C 18.143 0.037 1 223 25 25 ILE CD1 C 13.131 0.115 1 224 25 25 ILE N N 130.105 0.09 1 225 26 26 PRO HA H 5.130 0.031 1 226 26 26 PRO HB2 H 2.431 0.019 2 227 26 26 PRO HB3 H 1.852 0.018 2 228 26 26 PRO HG2 H 1.996 0.015 2 229 26 26 PRO HG3 H 1.851 0.026 2 230 26 26 PRO HD2 H 3.409 0.015 2 231 26 26 PRO HD3 H 3.797 0.046 2 232 26 26 PRO C C 176.127 0.000 1 233 26 26 PRO CA C 62.078 0.169 1 234 26 26 PRO CB C 32.510 0.092 1 235 26 26 PRO CG C 27.717 0.094 1 236 26 26 PRO CD C 50.807 0.108 1 237 27 27 PHE H H 8.331 0.022 1 238 27 27 PHE HA H 5.905 0.022 1 239 27 27 PHE HB2 H 2.972 0.019 2 240 27 27 PHE HB3 H 3.021 0.014 2 241 27 27 PHE HD1 H 7.030 0.028 1 242 27 27 PHE HD2 H 7.030 0.028 1 243 27 27 PHE HE1 H 6.852 0.01 1 244 27 27 PHE HE2 H 6.852 0.01 1 245 27 27 PHE C C 174.947 0.005 1 246 27 27 PHE CA C 55.424 0.071 1 247 27 27 PHE CB C 45.567 0.093 1 248 27 27 PHE CD1 C 131.886 0.137 1 249 27 27 PHE CD2 C 131.886 0.137 1 250 27 27 PHE N N 116.583 0.059 1 251 28 28 SER H H 8.855 0.014 1 252 28 28 SER HA H 5.456 0.017 1 253 28 28 SER HB2 H 3.699 0.018 2 254 28 28 SER HB3 H 3.537 0.021 2 255 28 28 SER C C 173.264 0.000 1 256 28 28 SER CA C 57.964 0.189 1 257 28 28 SER CB C 65.750 0.075 1 258 28 28 SER N N 115.225 0.068 1 259 29 29 VAL H H 9.319 0.011 1 260 29 29 VAL HA H 5.328 0.015 1 261 29 29 VAL HB H 2.026 0.02 1 262 29 29 VAL HG1 H 1.094 0.008 2 263 29 29 VAL HG2 H 1.029 0.017 2 264 29 29 VAL C C 173.081 0.000 1 265 29 29 VAL CA C 59.382 0.111 1 266 29 29 VAL CB C 35.740 0.133 1 267 29 29 VAL CG1 C 21.346 0.052 2 268 29 29 VAL CG2 C 21.472 0.039 2 269 29 29 VAL N N 121.468 0.068 1 270 30 30 ASP H H 8.763 0.01 1 271 30 30 ASP HA H 5.339 0.016 1 272 30 30 ASP HB2 H 2.878 0.022 2 273 30 30 ASP HB3 H 2.340 0.019 2 274 30 30 ASP C C 174.132 0.002 1 275 30 30 ASP CA C 51.108 0.094 1 276 30 30 ASP CB C 44.943 0.095 1 277 30 30 ASP N N 128.426 0.162 1 278 31 31 GLY H H 8.646 0.015 1 279 31 31 GLY HA2 H 3.869 0.028 2 280 31 31 GLY HA3 H 3.041 0.011 2 281 31 31 GLY C C 172.229 0.011 1 282 31 31 GLY CA C 44.696 0.098 1 283 31 31 GLY N N 107.728 0.044 1 284 32 32 GLN H H 7.505 0.014 1 285 32 32 GLN HA H 4.318 0.01 1 286 32 32 GLN HB2 H 1.734 0.015 2 287 32 32 GLN HB3 H 1.588 0.013 2 288 32 32 GLN HG2 H 2.133 0.013 2 289 32 32 GLN HG3 H 2.128 0.014 2 290 32 32 GLN HE21 H 7.526 0.01 1 291 32 32 GLN HE22 H 6.988 0.006 1 292 32 32 GLN C C 173.262 0.000 1 293 32 32 GLN CA C 53.828 0.166 1 294 32 32 GLN CB C 33.104 0.094 1 295 32 32 GLN CG C 34.413 0.04 1 296 32 32 GLN CD C 180.201 0.001 1 297 32 32 GLN N N 120.687 0.089 1 298 32 32 GLN NE2 N 112.517 0.101 1 299 33 33 PRO HA H 4.591 0.008 1 300 33 33 PRO HB2 H 2.470 0.012 2 301 33 33 PRO HB3 H 1.974 0.014 2 302 33 33 PRO HG2 H 1.919 0.009 2 303 33 33 PRO HG3 H 1.793 0.02 2 304 33 33 PRO HD2 H 3.387 0.015 2 305 33 33 PRO HD3 H 3.551 0.014 2 306 33 33 PRO C C 175.134 0.000 1 307 33 33 PRO CA C 63.030 0.082 1 308 33 33 PRO CB C 34.990 0.069 1 309 33 33 PRO CG C 25.875 0.079 1 310 33 33 PRO CD C 50.415 0.115 1 311 34 34 ALA H H 8.670 0.004 1 312 34 34 ALA HA H 4.146 0.01 1 313 34 34 ALA HB H 1.312 0.013 1 314 34 34 ALA C C 175.201 0.000 1 315 34 34 ALA CA C 50.746 0.068 1 316 34 34 ALA CB C 17.738 0.027 1 317 34 34 ALA N N 124.989 0.046 1 318 35 35 PRO HA H 4.590 0.03 1 319 35 35 PRO HB2 H 1.657 0.008 2 320 35 35 PRO HB3 H 1.822 0.015 2 321 35 35 PRO HG2 H 1.850 0.022 2 322 35 35 PRO HG3 H 1.647 0.014 2 323 35 35 PRO HD2 H 4.144 0.013 2 324 35 35 PRO HD3 H 3.546 0.014 2 325 35 35 PRO C C 176.340 0.008 1 326 35 35 PRO CA C 62.182 0.172 1 327 35 35 PRO CB C 33.751 0.071 1 328 35 35 PRO CG C 28.025 0.06 1 329 36 36 SER H H 8.846 0.005 1 330 36 36 SER HA H 4.555 0.013 1 331 36 36 SER HB2 H 3.923 0.006 2 332 36 36 SER HB3 H 3.926 0.003 2 333 36 36 SER C C 174.309 0.01 1 334 36 36 SER CA C 57.473 0.134 1 335 36 36 SER CB C 64.390 0.058 1 336 36 36 SER N N 116.210 0.067 1 337 37 37 LEU H H 8.652 0.008 1 338 37 37 LEU HA H 5.246 0.017 1 339 37 37 LEU HB2 H 1.666 0.015 2 340 37 37 LEU HB3 H 1.009 0.022 2 341 37 37 LEU HG H 1.622 0.013 1 342 37 37 LEU HD1 H 0.752 0.011 2 343 37 37 LEU HD2 H 0.538 0.011 2 344 37 37 LEU C C 177.057 0.004 1 345 37 37 LEU CA C 54.297 0.217 1 346 37 37 LEU CB C 44.284 0.09 1 347 37 37 LEU CG C 27.817 0.101 1 348 37 37 LEU CD1 C 25.665 0.071 2 349 37 37 LEU CD2 C 24.196 0.084 2 350 37 37 LEU N N 122.437 0.07 1 351 38 38 ARG H H 8.422 0.013 1 352 38 38 ARG HA H 4.433 0.017 1 353 38 38 ARG HB2 H 1.785 0.013 2 354 38 38 ARG HB3 H 1.791 0.02 2 355 38 38 ARG HG2 H 1.556 0.015 2 356 38 38 ARG HG3 H 1.578 0.017 2 357 38 38 ARG HD2 H 3.144 0.016 2 358 38 38 ARG HD3 H 3.146 0.016 2 359 38 38 ARG HE H 8.917 0.006 1 360 38 38 ARG C C 172.539 0.006 1 361 38 38 ARG CA C 55.772 0.132 1 362 38 38 ARG CB C 33.931 0.067 1 363 38 38 ARG CG C 27.059 0.071 1 364 38 38 ARG CD C 43.765 0.022 1 365 38 38 ARG N N 121.912 0.066 1 366 38 38 ARG NE N 84.859 0.000 1 367 39 39 TRP H H 8.927 0.018 1 368 39 39 TRP HA H 5.610 0.024 1 369 39 39 TRP HB2 H 3.166 0.019 2 370 39 39 TRP HB3 H 3.153 0.017 2 371 39 39 TRP HD1 H 7.168 0.015 1 372 39 39 TRP HE1 H 9.434 0.021 1 373 39 39 TRP HE3 H 7.593 0.014 1 374 39 39 TRP HZ2 H 8.095 0.000 1 375 39 39 TRP HZ3 H 7.883 0.004 1 376 39 39 TRP HH2 H 6.869 0.025 1 377 39 39 TRP C C 176.663 0.011 1 378 39 39 TRP CA C 56.096 0.102 1 379 39 39 TRP CB C 33.121 0.07 1 380 39 39 TRP CD1 C 127.137 0.104 1 381 39 39 TRP CE3 C 119.817 0.137 1 382 39 39 TRP CH2 C 123.354 0.144 1 383 39 39 TRP N N 122.060 0.039 1 384 39 39 TRP NE1 N 129.093 0.039 1 385 40 40 LEU H H 9.864 0.013 1 386 40 40 LEU HA H 5.124 0.028 1 387 40 40 LEU HB2 H 1.010 0.014 2 388 40 40 LEU HB3 H 1.736 0.019 2 389 40 40 LEU HG H 1.374 0.011 1 390 40 40 LEU HD1 H 0.671 0.019 2 391 40 40 LEU HD2 H 0.639 0.015 2 392 40 40 LEU C C 176.027 0.007 1 393 40 40 LEU CA C 53.071 0.126 1 394 40 40 LEU CB C 44.686 0.077 1 395 40 40 LEU CG C 26.198 0.015 1 396 40 40 LEU CD2 C 22.976 0.1 1 397 40 40 LEU N N 119.255 0.076 1 398 41 41 PHE H H 9.213 0.015 1 399 41 41 PHE HA H 5.164 0.02 1 400 41 41 PHE HB2 H 2.778 0.021 2 401 41 41 PHE HB3 H 2.678 0.02 2 402 41 41 PHE HD1 H 6.282 0.011 1 403 41 41 PHE HD2 H 6.282 0.011 1 404 41 41 PHE HE1 H 6.934 0.017 1 405 41 41 PHE HE2 H 6.934 0.017 1 406 41 41 PHE HZ H 7.195 0.015 1 407 41 41 PHE C C 175.445 0.011 1 408 41 41 PHE CA C 55.033 0.084 1 409 41 41 PHE CB C 41.618 0.139 1 410 41 41 PHE CD1 C 130.966 0.097 1 411 41 41 PHE CD2 C 130.966 0.097 1 412 41 41 PHE CE1 C 131.045 0.088 1 413 41 41 PHE CE2 C 131.045 0.088 1 414 41 41 PHE N N 119.845 0.054 1 415 42 42 ASN H H 9.486 0.014 1 416 42 42 ASN HA H 4.188 0.019 1 417 42 42 ASN HB2 H 2.792 0.016 2 418 42 42 ASN HB3 H 2.093 0.011 2 419 42 42 ASN HD21 H 7.148 0.01 1 420 42 42 ASN HD22 H 6.492 0.036 1 421 42 42 ASN C C 175.818 0.05 1 422 42 42 ASN CA C 53.334 0.073 1 423 42 42 ASN CB C 36.263 0.086 1 424 42 42 ASN CG C 176.428 0.016 1 425 42 42 ASN N N 127.895 0.089 1 426 42 42 ASN ND2 N 114.082 0.042 1 427 43 43 GLY H H 8.462 0.012 1 428 43 43 GLY HA2 H 3.434 0.009 2 429 43 43 GLY HA3 H 4.178 0.013 2 430 43 43 GLY C C 173.612 0.021 1 431 43 43 GLY CA C 45.756 0.065 1 432 43 43 GLY N N 129.813 0.243 1 433 44 44 SER H H 7.722 0.004 1 434 44 44 SER HA H 4.878 0.021 1 435 44 44 SER HB2 H 3.929 0.011 2 436 44 44 SER HB3 H 3.826 0.012 2 437 44 44 SER C C 173.135 0.017 1 438 44 44 SER CA C 56.966 0.127 1 439 44 44 SER CB C 65.333 0.054 1 440 44 44 SER N N 116.772 0.062 1 441 45 45 VAL H H 8.674 0.005 1 442 45 45 VAL HA H 3.888 0.016 1 443 45 45 VAL HB H 1.986 0.013 1 444 45 45 VAL HG1 H 0.941 0.01 2 445 45 45 VAL HG2 H 1.012 0.016 2 446 45 45 VAL C C 175.353 0.005 1 447 45 45 VAL CA C 64.949 0.09 1 448 45 45 VAL CB C 32.426 0.093 1 449 45 45 VAL CG1 C 20.934 0.064 2 450 45 45 VAL CG2 C 22.254 0.086 2 451 45 45 VAL N N 124.311 0.054 1 452 46 46 LEU H H 8.582 0.007 1 453 46 46 LEU HA H 4.534 0.017 1 454 46 46 LEU HB2 H 1.959 0.015 2 455 46 46 LEU HB3 H 1.218 0.021 2 456 46 46 LEU HG H 1.371 0.014 1 457 46 46 LEU HD1 H 0.810 0.009 2 458 46 46 LEU HD2 H 0.679 0.014 2 459 46 46 LEU C C 174.806 0.017 1 460 46 46 LEU CA C 54.151 0.172 1 461 46 46 LEU CB C 43.146 0.08 1 462 46 46 LEU CG C 27.496 0.107 1 463 46 46 LEU CD1 C 24.115 0.73 2 464 46 46 LEU CD2 C 26.139 0.144 2 465 46 46 LEU N N 131.043 0.081 1 466 47 47 ASN H H 8.666 0.012 1 467 47 47 ASN HA H 4.856 0.018 1 468 47 47 ASN HB2 H 2.732 0.019 2 469 47 47 ASN HB3 H 2.673 0.012 2 470 47 47 ASN HD21 H 6.916 0.006 1 471 47 47 ASN HD22 H 7.620 0.02 1 472 47 47 ASN C C 174.048 0.001 1 473 47 47 ASN CA C 52.715 0.142 1 474 47 47 ASN CB C 39.060 0.088 1 475 47 47 ASN CG C 176.529 0.007 1 476 47 47 ASN N N 126.363 0.069 1 477 47 47 ASN ND2 N 113.723 0.045 1 478 48 48 GLU H H 8.732 0.007 1 479 48 48 GLU HA H 4.412 0.02 1 480 48 48 GLU HB2 H 2.008 0.018 2 481 48 48 GLU HB3 H 2.558 0.022 2 482 48 48 GLU HG2 H 2.054 0.008 2 483 48 48 GLU HG3 H 2.656 0.023 2 484 48 48 GLU C C 177.210 0.001 1 485 48 48 GLU CA C 57.962 0.118 1 486 48 48 GLU CB C 30.057 0.095 1 487 48 48 GLU CG C 38.007 0.049 1 488 48 48 GLU N N 124.337 0.073 1 489 49 49 THR H H 9.346 0.01 1 490 49 49 THR HA H 4.830 0.019 1 491 49 49 THR HB H 4.731 0.02 1 492 49 49 THR HG2 H 1.250 0.017 1 493 49 49 THR C C 175.177 0.018 1 494 49 49 THR CA C 59.842 0.082 1 495 49 49 THR CB C 73.639 0.121 1 496 49 49 THR CG2 C 21.283 0.038 1 497 49 49 THR N N 114.373 0.071 1 498 50 50 SER H H 8.512 0.005 1 499 50 50 SER HA H 4.002 0.014 1 500 50 50 SER HB2 H 3.546 0.012 2 501 50 50 SER HB3 H 3.446 0.015 2 502 50 50 SER C C 173.796 0.000 1 503 50 50 SER CA C 60.410 0.08 1 504 50 50 SER CB C 62.722 0.088 1 505 50 50 SER N N 112.768 0.047 1 506 51 51 PHE H H 8.115 0.013 1 507 51 51 PHE HA H 4.724 0.023 1 508 51 51 PHE HB2 H 3.291 0.01 2 509 51 51 PHE HB3 H 2.809 0.012 2 510 51 51 PHE HD1 H 7.180 0.019 1 511 51 51 PHE HD2 H 7.180 0.019 1 512 51 51 PHE C C 175.638 0.007 1 513 51 51 PHE CA C 58.132 0.09 1 514 51 51 PHE CB C 41.162 0.067 1 515 51 51 PHE CD1 C 131.129 0.086 1 516 51 51 PHE CD2 C 131.129 0.086 1 517 51 51 PHE N N 116.167 0.053 1 518 52 52 ILE H H 7.182 0.008 1 519 52 52 ILE HA H 5.188 0.011 1 520 52 52 ILE HB H 1.734 0.014 1 521 52 52 ILE HG12 H 0.671 0.012 2 522 52 52 ILE HG13 H 1.321 0.019 2 523 52 52 ILE HG2 H 0.593 0.009 1 524 52 52 ILE HD1 H 0.650 0.014 1 525 52 52 ILE C C 173.166 0.017 1 526 52 52 ILE CA C 60.955 0.14 1 527 52 52 ILE CB C 41.163 0.135 1 528 52 52 ILE CG1 C 27.609 0.088 1 529 52 52 ILE CG2 C 16.592 0.082 1 530 52 52 ILE CD1 C 14.325 0.138 1 531 52 52 ILE N N 122.995 0.041 1 532 53 53 PHE H H 8.279 0.019 1 533 53 53 PHE HA H 4.849 0.01 1 534 53 53 PHE HB2 H 2.978 0.025 2 535 53 53 PHE HB3 H 3.832 0.011 2 536 53 53 PHE HD1 H 6.884 0.016 1 537 53 53 PHE HD2 H 6.884 0.016 1 538 53 53 PHE HE1 H 7.088 0.015 1 539 53 53 PHE HE2 H 7.088 0.015 1 540 53 53 PHE C C 173.320 0.000 1 541 53 53 PHE CA C 55.764 0.101 1 542 53 53 PHE CB C 40.112 0.068 1 543 53 53 PHE CD1 C 132.572 0.192 1 544 53 53 PHE CD2 C 132.572 0.192 1 545 53 53 PHE N N 120.324 0.15 1 546 54 54 THR H H 8.883 0.005 1 547 54 54 THR HA H 4.362 0.01 1 548 54 54 THR HB H 4.238 0.012 1 549 54 54 THR HG2 H 0.946 0.016 1 550 54 54 THR C C 173.969 0.000 1 551 54 54 THR CA C 64.913 0.096 1 552 54 54 THR CB C 68.433 0.114 1 553 54 54 THR CG2 C 23.065 0.058 1 554 54 54 THR N N 119.398 0.085 1 555 55 55 GLU H H 9.300 0.008 1 556 55 55 GLU HA H 4.818 0.018 1 557 55 55 GLU HB2 H 1.772 0.017 2 558 55 55 GLU HB3 H 2.008 0.013 2 559 55 55 GLU HG2 H 2.224 0.02 2 560 55 55 GLU HG3 H 2.045 0.014 2 561 55 55 GLU C C 174.825 0.000 1 562 55 55 GLU CA C 55.006 0.134 1 563 55 55 GLU CB C 33.912 0.096 1 564 55 55 GLU CG C 37.085 0.084 1 565 55 55 GLU N N 129.549 0.08 1 566 56 56 PHE H H 9.135 0.013 1 567 56 56 PHE HA H 4.869 0.026 1 568 56 56 PHE HB2 H 3.320 0.016 2 569 56 56 PHE HB3 H 2.905 0.015 2 570 56 56 PHE HD1 H 7.365 0.013 1 571 56 56 PHE HD2 H 7.365 0.013 1 572 56 56 PHE HE1 H 6.172 0.014 1 573 56 56 PHE HE2 H 6.172 0.014 1 574 56 56 PHE HZ H 6.976 0.019 1 575 56 56 PHE C C 176.847 0.006 1 576 56 56 PHE CA C 59.021 0.112 1 577 56 56 PHE CB C 41.263 0.087 1 578 56 56 PHE CD1 C 130.983 0.224 1 579 56 56 PHE CD2 C 130.983 0.224 1 580 56 56 PHE CE1 C 128.644 0.163 1 581 56 56 PHE CE2 C 128.644 0.163 1 582 56 56 PHE CZ C 129.829 0.138 1 583 56 56 PHE N N 124.622 0.074 1 584 57 57 LEU H H 8.795 0.015 1 585 57 57 LEU HA H 4.540 0.014 1 586 57 57 LEU HB2 H 1.542 0.019 2 587 57 57 LEU HB3 H 1.595 0.015 2 588 57 57 LEU HG H 1.518 0.009 1 589 57 57 LEU HD1 H 0.836 0.018 2 590 57 57 LEU HD2 H 0.812 0.01 2 591 57 57 LEU C C 177.586 0.009 1 592 57 57 LEU CA C 54.302 0.111 1 593 57 57 LEU CB C 42.421 0.098 1 594 57 57 LEU CG C 28.026 0.12 1 595 57 57 LEU CD1 C 25.272 0.059 2 596 57 57 LEU CD2 C 23.175 0.085 2 597 57 57 LEU N N 123.217 0.065 1 598 58 58 GLU H H 8.670 0.006 1 599 58 58 GLU HA H 4.440 0.005 1 600 58 58 GLU HB2 H 2.000 0.007 1 601 58 58 GLU HB3 H 2.000 0.008 1 602 58 58 GLU HG2 H 2.386 0.006 2 603 58 58 GLU HG3 H 2.383 0.008 2 604 58 58 GLU C C 174.890 0.000 1 605 58 58 GLU CA C 55.334 0.149 1 606 58 58 GLU CB C 29.474 0.058 1 607 58 58 GLU CG C 35.962 0.042 1 608 58 58 GLU N N 123.868 0.118 1 609 59 59 PRO HA H 4.567 0.011 1 610 59 59 PRO HB2 H 2.021 0.012 2 611 59 59 PRO HB3 H 2.309 0.014 2 612 59 59 PRO HG2 H 2.011 0.01 2 613 59 59 PRO HG3 H 2.012 0.01 2 614 59 59 PRO HD2 H 3.719 0.012 2 615 59 59 PRO HD3 H 3.904 0.012 2 616 59 59 PRO C C 176.634 0.017 1 617 59 59 PRO CA C 62.935 0.084 1 618 59 59 PRO CB C 32.672 0.078 1 619 59 59 PRO CG C 27.356 0.08 1 620 59 59 PRO CD C 50.921 0.126 1 621 60 60 ALA H H 8.697 0.005 1 622 60 60 ALA HA H 4.459 0.019 1 623 60 60 ALA HB H 1.405 0.013 1 624 60 60 ALA C C 177.595 0.006 1 625 60 60 ALA CA C 51.511 0.135 1 626 60 60 ALA CB C 20.064 0.116 1 627 60 60 ALA N N 125.365 0.066 1 628 61 61 ALA H H 8.568 0.011 1 629 61 61 ALA HA H 4.165 0.015 1 630 61 61 ALA HB H 1.371 0.013 1 631 61 61 ALA C C 177.807 0.012 1 632 61 61 ALA CA C 53.348 0.088 1 633 61 61 ALA CB C 18.891 0.112 1 634 61 61 ALA N N 123.210 0.097 1 635 62 62 ASN H H 8.599 0.014 1 636 62 62 ASN HA H 4.555 0.013 1 637 62 62 ASN HB2 H 2.928 0.012 2 638 62 62 ASN HB3 H 2.927 0.012 2 639 62 62 ASN HD21 H 6.910 0.002 1 640 62 62 ASN HD22 H 7.624 0.001 1 641 62 62 ASN C C 174.215 0.000 1 642 62 62 ASN CA C 53.998 0.208 1 643 62 62 ASN CB C 38.000 0.079 1 644 62 62 ASN CG C 178.161 0.013 1 645 62 62 ASN N N 114.594 0.056 1 646 62 62 ASN ND2 N 113.521 0.009 1 647 63 63 GLU H H 7.833 0.006 1 648 63 63 GLU HA H 4.714 0.013 1 649 63 63 GLU HB2 H 2.182 0.015 2 650 63 63 GLU HB3 H 2.027 0.017 2 651 63 63 GLU HG2 H 2.294 0.013 2 652 63 63 GLU HG3 H 2.304 0.005 2 653 63 63 GLU C C 176.382 0.014 1 654 63 63 GLU CA C 55.623 0.11 1 655 63 63 GLU CB C 31.934 0.079 1 656 63 63 GLU CG C 35.839 0.029 1 657 63 63 GLU N N 118.309 0.053 1 658 64 64 THR H H 8.696 0.012 1 659 64 64 THR HA H 4.361 0.012 1 660 64 64 THR HB H 4.407 0.002 1 661 64 64 THR HG2 H 1.211 0.02 1 662 64 64 THR C C 175.523 0.012 1 663 64 64 THR CA C 62.817 0.122 1 664 64 64 THR CB C 68.469 0.085 1 665 64 64 THR CG2 C 22.155 0.016 1 666 64 64 THR N N 112.141 0.053 1 667 65 65 VAL H H 7.366 0.008 1 668 65 65 VAL HA H 4.166 0.014 1 669 65 65 VAL HB H 1.977 0.017 1 670 65 65 VAL HG1 H 0.749 0.014 2 671 65 65 VAL HG2 H 0.739 0.014 2 672 65 65 VAL C C 174.126 0.003 1 673 65 65 VAL CA C 61.889 0.081 1 674 65 65 VAL CB C 31.993 0.155 1 675 65 65 VAL CG1 C 22.306 0.074 2 676 65 65 VAL CG2 C 20.448 0.079 2 677 65 65 VAL N N 124.293 0.072 1 678 66 66 ARG H H 8.795 0.01 1 679 66 66 ARG HA H 4.795 0.018 1 680 66 66 ARG HB2 H 1.905 0.017 2 681 66 66 ARG HB3 H 1.902 0.017 2 682 66 66 ARG HG2 H 1.776 0.015 2 683 66 66 ARG HG3 H 1.663 0.011 2 684 66 66 ARG HD2 H 2.976 0.015 2 685 66 66 ARG HD3 H 3.166 0.01 2 686 66 66 ARG HE H 7.349 0.012 1 687 66 66 ARG C C 174.494 0.014 1 688 66 66 ARG CA C 54.013 0.188 1 689 66 66 ARG CB C 33.447 0.085 1 690 66 66 ARG CG C 26.879 0.072 1 691 66 66 ARG CD C 43.286 0.044 1 692 66 66 ARG N N 125.575 0.06 1 693 66 66 ARG NE N 84.266 0.044 1 694 67 67 HIS H H 9.071 0.015 1 695 67 67 HIS HA H 5.395 0.023 1 696 67 67 HIS HB2 H 2.856 0.016 2 697 67 67 HIS HB3 H 3.191 0.022 2 698 67 67 HIS HD2 H 7.171 0.006 1 699 67 67 HIS HE1 H 8.005 0.022 1 700 67 67 HIS C C 174.806 0.005 1 701 67 67 HIS CA C 53.760 0.109 1 702 67 67 HIS CB C 33.440 0.095 1 703 67 67 HIS CD2 C 119.503 0.065 1 704 67 67 HIS CE1 C 137.161 0.04 1 705 67 67 HIS N N 120.641 0.054 1 706 68 68 GLY H H 7.446 0.007 1 707 68 68 GLY HA2 H 3.907 0.02 2 708 68 68 GLY HA3 H 3.670 0.016 2 709 68 68 GLY C C 172.233 0.012 1 710 68 68 GLY CA C 46.342 0.098 1 711 68 68 GLY N N 106.583 0.098 1 712 69 69 CYS H H 8.830 0.015 1 713 69 69 CYS HA H 5.544 0.014 1 714 69 69 CYS HB2 H 2.855 0.02 2 715 69 69 CYS HB3 H 2.703 0.024 2 716 69 69 CYS C C 176.559 0.004 1 717 69 69 CYS CA C 55.075 0.065 1 718 69 69 CYS CB C 47.541 0.073 1 719 69 69 CYS N N 117.702 0.071 1 720 70 70 LEU H H 8.938 0.015 1 721 70 70 LEU HA H 4.247 0.017 1 722 70 70 LEU HB2 H 0.213 0.027 2 723 70 70 LEU HB3 H 1.067 0.021 2 724 70 70 LEU HG H 0.419 0.022 1 725 70 70 LEU HD1 H -0.541 0.009 2 726 70 70 LEU HD2 H -0.267 0.013 2 727 70 70 LEU C C 174.211 0.000 1 728 70 70 LEU CA C 56.880 0.078 1 729 70 70 LEU CB C 39.650 0.08 1 730 70 70 LEU CG C 26.261 0.021 1 731 70 70 LEU CD1 C 26.345 0.056 2 732 70 70 LEU CD2 C 20.418 0.102 2 733 70 70 LEU N N 124.148 0.063 1 734 71 71 ARG H H 9.000 0.008 1 735 71 71 ARG HA H 4.751 0.022 1 736 71 71 ARG HB2 H 1.437 0.008 1 737 71 71 ARG HG2 H 0.735 0.000 2 738 71 71 ARG HG3 H 0.824 0.025 2 739 71 71 ARG HD2 H 2.574 0.003 1 740 71 71 ARG HE H 7.306 0.000 1 741 71 71 ARG C C 173.992 0.002 1 742 71 71 ARG CA C 54.316 0.145 1 743 71 71 ARG CB C 30.089 0.021 1 744 71 71 ARG CG C 25.826 0.000 1 745 71 71 ARG CD C 43.706 0.000 1 746 71 71 ARG N N 132.525 0.174 1 747 71 71 ARG NE N 84.621 0.000 1 748 72 72 LEU H H 8.048 0.024 1 749 72 72 LEU HA H 4.994 0.012 1 750 72 72 LEU HB2 H 1.137 0.033 2 751 72 72 LEU HB3 H 0.987 0.016 2 752 72 72 LEU HG H 1.176 0.036 1 753 72 72 LEU HD1 H 0.416 0.01 2 754 72 72 LEU HD2 H 0.085 0.012 2 755 72 72 LEU C C 176.014 0.017 1 756 72 72 LEU CA C 54.982 0.137 1 757 72 72 LEU CB C 42.423 0.134 1 758 72 72 LEU CG C 28.901 0.058 1 759 72 72 LEU CD1 C 25.763 0.066 2 760 72 72 LEU CD2 C 27.033 0.076 2 761 72 72 LEU N N 122.806 0.084 1 762 73 73 ASN H H 8.450 0.011 1 763 73 73 ASN HA H 4.828 0.009 1 764 73 73 ASN HB2 H 2.712 0.013 2 765 73 73 ASN HB3 H 3.008 0.021 2 766 73 73 ASN HD21 H 6.954 0.018 1 767 73 73 ASN HD22 H 7.421 0.007 1 768 73 73 ASN C C 176.134 0.031 1 769 73 73 ASN CA C 54.261 0.089 1 770 73 73 ASN CB C 39.278 0.064 1 771 73 73 ASN CG C 174.499 0.031 1 772 73 73 ASN N N 121.616 0.052 1 773 73 73 ASN ND2 N 109.419 0.026 1 774 74 74 GLN H H 6.682 0.000 1 775 74 74 GLN HA H 4.485 0.015 1 776 74 74 GLN HB2 H 1.898 0.009 2 777 74 74 GLN HB3 H 2.075 0.012 2 778 74 74 GLN HG2 H 2.250 0.011 2 779 74 74 GLN HG3 H 2.164 0.016 2 780 74 74 GLN HE21 H 6.701 0.012 1 781 74 74 GLN HE22 H 7.407 0.012 1 782 74 74 GLN C C 171.238 0.000 1 783 74 74 GLN CA C 54.902 0.088 1 784 74 74 GLN CB C 28.881 0.073 1 785 74 74 GLN CG C 34.218 0.022 1 786 74 74 GLN CD C 181.127 0.005 1 787 74 74 GLN N N 118.968 0.072 1 788 74 74 GLN NE2 N 111.978 0.216 1 789 75 75 PRO HA H 4.216 0.01 1 790 75 75 PRO C C 176.391 0.016 1 791 75 75 PRO CA C 62.736 0.07 1 792 75 75 PRO CB C 31.984 0.153 1 793 76 76 THR H H 8.402 0.008 1 794 76 76 THR HA H 4.799 0.028 1 795 76 76 THR HB H 4.494 0.012 1 796 76 76 THR HG2 H 1.107 0.014 1 797 76 76 THR C C 175.442 0.000 1 798 76 76 THR CA C 59.696 0.079 1 799 76 76 THR CB C 71.924 0.11 1 800 76 76 THR CG2 C 21.518 0.044 1 801 76 76 THR N N 109.140 0.061 1 802 77 77 HIS H H 8.402 0.009 1 803 77 77 HIS HA H 4.469 0.017 1 804 77 77 HIS HB2 H 3.251 0.014 2 805 77 77 HIS HB3 H 2.963 0.016 2 806 77 77 HIS HD2 H 7.072 0.006 1 807 77 77 HIS HE1 H 7.815 0.009 1 808 77 77 HIS C C 178.171 0.025 1 809 77 77 HIS CA C 58.662 0.082 1 810 77 77 HIS CB C 29.706 0.112 1 811 77 77 HIS CD2 C 118.801 0.147 1 812 77 77 HIS CE1 C 138.428 0.17 1 813 77 77 HIS N N 117.856 0.061 1 814 78 78 VAL H H 6.881 0.011 1 815 78 78 VAL HA H 3.928 0.01 1 816 78 78 VAL HB H 1.931 0.012 1 817 78 78 VAL HG1 H 0.629 0.011 2 818 78 78 VAL HG2 H 0.583 0.011 2 819 78 78 VAL C C 176.662 0.02 1 820 78 78 VAL CA C 63.564 0.082 1 821 78 78 VAL CB C 30.726 0.092 1 822 78 78 VAL CG1 C 20.789 0.097 2 823 78 78 VAL CG2 C 19.567 0.081 2 824 78 78 VAL N N 117.212 0.071 1 825 79 79 ASN H H 7.884 0.011 1 826 79 79 ASN HA H 4.464 0.014 1 827 79 79 ASN HB2 H 2.541 0.016 2 828 79 79 ASN HB3 H 2.305 0.014 2 829 79 79 ASN HD21 H 6.695 0.013 1 830 79 79 ASN HD22 H 7.703 0.012 1 831 79 79 ASN C C 174.244 0.008 1 832 79 79 ASN CA C 54.021 0.122 1 833 79 79 ASN CB C 39.748 0.106 1 834 79 79 ASN CG C 176.334 0.02 1 835 79 79 ASN N N 115.130 0.071 1 836 79 79 ASN ND2 N 108.382 0.063 1 837 80 80 ASN H H 7.804 0.005 1 838 80 80 ASN HA H 5.062 0.018 1 839 80 80 ASN HB2 H 3.011 0.013 2 840 80 80 ASN HB3 H 3.249 0.02 2 841 80 80 ASN HD21 H 7.693 0.009 1 842 80 80 ASN HD22 H 7.450 0.008 1 843 80 80 ASN C C 175.376 0.005 1 844 80 80 ASN CA C 53.643 0.112 1 845 80 80 ASN CB C 37.749 0.067 1 846 80 80 ASN CG C 175.869 0.018 1 847 80 80 ASN N N 122.735 0.037 1 848 80 80 ASN ND2 N 109.530 0.082 1 849 81 81 GLY H H 8.987 0.009 1 850 81 81 GLY HA2 H 3.889 0.015 2 851 81 81 GLY HA3 H 4.485 0.017 2 852 81 81 GLY C C 170.390 0.007 1 853 81 81 GLY CA C 45.981 0.077 1 854 81 81 GLY N N 109.167 0.077 1 855 82 82 ASN H H 8.060 0.014 1 856 82 82 ASN HA H 5.374 0.018 1 857 82 82 ASN HB2 H 2.610 0.019 2 858 82 82 ASN HB3 H 2.623 0.012 2 859 82 82 ASN HD21 H 6.373 0.017 1 860 82 82 ASN HD22 H 7.052 0.008 1 861 82 82 ASN C C 175.268 0.03 1 862 82 82 ASN CA C 52.853 0.119 1 863 82 82 ASN CB C 40.914 0.085 1 864 82 82 ASN CG C 175.155 0.01 1 865 82 82 ASN N N 119.295 0.063 1 866 82 82 ASN ND2 N 110.207 0.023 1 867 83 83 TYR H H 9.732 0.007 1 868 83 83 TYR HA H 5.446 0.014 1 869 83 83 TYR HB2 H 3.027 0.019 2 870 83 83 TYR HB3 H 3.178 0.016 2 871 83 83 TYR HD1 H 7.106 0.016 1 872 83 83 TYR HD2 H 7.106 0.016 1 873 83 83 TYR HE1 H 6.622 0.019 1 874 83 83 TYR HE2 H 6.622 0.019 1 875 83 83 TYR C C 174.718 0.015 1 876 83 83 TYR CA C 58.367 0.083 1 877 83 83 TYR CB C 40.888 0.09 1 878 83 83 TYR CD1 C 132.882 0.123 1 879 83 83 TYR CD2 C 132.882 0.123 1 880 83 83 TYR CE1 C 117.205 0.075 1 881 83 83 TYR CE2 C 117.205 0.075 1 882 83 83 TYR N N 129.569 0.118 1 883 84 84 THR H H 9.277 0.007 1 884 84 84 THR HA H 5.364 0.011 1 885 84 84 THR HB H 3.753 0.015 1 886 84 84 THR HG2 H 0.993 0.033 1 887 84 84 THR C C 171.959 0.000 1 888 84 84 THR CA C 60.765 0.108 1 889 84 84 THR CB C 72.278 0.093 1 890 84 84 THR N N 118.751 0.101 1 891 85 85 LEU H H 8.787 0.011 1 892 85 85 LEU HA H 4.147 0.022 1 893 85 85 LEU HB2 H 1.129 0.021 2 894 85 85 LEU HB3 H 0.098 0.011 2 895 85 85 LEU HG H 0.543 0.011 1 896 85 85 LEU HD1 H -0.739 0.011 2 897 85 85 LEU HD2 H -0.089 0.01 2 898 85 85 LEU C C 173.352 0.009 1 899 85 85 LEU CA C 53.258 0.083 1 900 85 85 LEU CB C 43.256 0.106 1 901 85 85 LEU CG C 26.411 0.056 1 902 85 85 LEU CD1 C 20.287 0.087 2 903 85 85 LEU CD2 C 26.520 0.081 2 904 85 85 LEU N N 128.727 0.072 1 905 86 86 LEU H H 8.635 0.007 1 906 86 86 LEU HA H 4.776 0.023 1 907 86 86 LEU HB2 H 1.112 0.014 2 908 86 86 LEU HB3 H 1.580 0.013 2 909 86 86 LEU HG H 1.352 0.013 1 910 86 86 LEU HD1 H 0.699 0.015 2 911 86 86 LEU HD2 H 0.656 0.009 2 912 86 86 LEU C C 175.399 0.000 1 913 86 86 LEU CA C 53.091 0.08 1 914 86 86 LEU CB C 43.623 0.06 1 915 86 86 LEU CG C 26.957 0.085 1 916 86 86 LEU CD1 C 25.558 0.042 2 917 86 86 LEU CD2 C 24.298 0.091 2 918 86 86 LEU N N 124.942 0.07 1 919 87 87 ALA H H 8.791 0.011 1 920 87 87 ALA HA H 5.373 0.014 1 921 87 87 ALA HB H 0.871 0.013 1 922 87 87 ALA C C 175.067 0.000 1 923 87 87 ALA CA C 49.280 0.094 1 924 87 87 ALA CB C 22.560 0.068 1 925 87 87 ALA N N 125.706 0.112 1 926 88 88 ALA H H 8.378 0.015 1 927 88 88 ALA HA H 5.261 0.017 1 928 88 88 ALA HB H 1.266 0.015 1 929 88 88 ALA C C 175.373 0.018 1 930 88 88 ALA CA C 51.090 0.097 1 931 88 88 ALA CB C 22.595 0.079 1 932 88 88 ALA N N 123.910 0.051 1 933 89 89 ASN H H 8.805 0.01 1 934 89 89 ASN HA H 4.898 0.008 1 935 89 89 ASN HB2 H 3.283 0.016 2 936 89 89 ASN HB3 H 2.455 0.017 2 937 89 89 ASN HD21 H 7.512 0.018 1 938 89 89 ASN HD22 H 6.789 0.01 1 939 89 89 ASN C C 174.063 0.000 1 940 89 89 ASN CA C 51.393 0.008 1 941 89 89 ASN CB C 40.884 0.085 1 942 89 89 ASN CG C 176.107 0.058 1 943 89 89 ASN N N 125.171 0.1 1 944 89 89 ASN ND2 N 105.229 0.109 1 945 90 90 PRO HA H 4.187 0.013 1 946 90 90 PRO HB2 H 1.793 0.014 2 947 90 90 PRO HB3 H 2.344 0.017 2 948 90 90 PRO HG2 H 2.038 0.01 2 949 90 90 PRO HG3 H 1.898 0.012 2 950 90 90 PRO HD3 H 3.835 0.002 1 951 90 90 PRO C C 176.861 0.009 1 952 90 90 PRO CA C 66.475 0.128 1 953 90 90 PRO CB C 31.450 0.096 1 954 90 90 PRO CG C 28.299 0.093 1 955 91 91 CYS H H 7.411 0.014 1 956 91 91 CYS HA H 4.317 0.01 1 957 91 91 CYS HB2 H 3.582 0.024 2 958 91 91 CYS HB3 H 3.365 0.021 2 959 91 91 CYS C C 174.398 0.005 1 960 91 91 CYS CA C 57.462 0.091 1 961 91 91 CYS CB C 41.648 0.142 1 962 91 91 CYS N N 112.828 0.102 1 963 92 92 GLY H H 8.091 0.006 1 964 92 92 GLY HA2 H 4.400 0.017 2 965 92 92 GLY HA3 H 3.893 0.013 2 966 92 92 GLY C C 171.254 0.038 1 967 92 92 GLY CA C 45.071 0.085 1 968 92 92 GLY N N 107.752 0.073 1 969 93 93 GLN H H 8.456 0.012 1 970 93 93 GLN HA H 5.239 0.018 1 971 93 93 GLN HB2 H 1.922 0.008 2 972 93 93 GLN HB3 H 1.987 0.018 2 973 93 93 GLN HG2 H 2.123 0.018 2 974 93 93 GLN HG3 H 2.007 0.018 2 975 93 93 GLN HE21 H 7.552 0.007 1 976 93 93 GLN HE22 H 6.795 0.003 1 977 93 93 GLN C C 174.803 0.011 1 978 93 93 GLN CA C 54.355 0.104 1 979 93 93 GLN CB C 32.716 0.092 1 980 93 93 GLN CG C 35.247 0.083 1 981 93 93 GLN CD C 180.123 0.006 1 982 93 93 GLN N N 118.831 0.096 1 983 93 93 GLN NE2 N 112.410 0.018 1 984 94 94 ALA H H 9.166 0.009 1 985 94 94 ALA HA H 4.761 0.028 1 986 94 94 ALA HB H 1.323 0.01 1 987 94 94 ALA C C 175.051 0.000 1 988 94 94 ALA CA C 50.847 0.152 1 989 94 94 ALA CB C 22.913 0.077 1 990 94 94 ALA N N 128.990 0.078 1 991 95 95 SER H H 8.409 0.011 1 992 95 95 SER HA H 5.624 0.014 1 993 95 95 SER HB2 H 3.481 0.011 2 994 95 95 SER HB3 H 3.629 0.013 2 995 95 95 SER C C 173.301 0.000 1 996 95 95 SER CA C 56.722 0.07 1 997 95 95 SER CB C 67.259 0.069 1 998 95 95 SER N N 112.491 0.068 1 999 96 96 ALA H H 8.201 0.019 1 1000 96 96 ALA HA H 4.643 0.006 1 1001 96 96 ALA HB H 1.391 0.021 1 1002 96 96 ALA C C 174.813 0.022 1 1003 96 96 ALA CA C 51.994 0.134 1 1004 96 96 ALA CB C 23.498 0.097 1 1005 96 96 ALA N N 123.102 0.083 1 1006 97 97 SER H H 8.455 0.009 1 1007 97 97 SER HA H 6.026 0.014 1 1008 97 97 SER HB2 H 3.574 0.011 2 1009 97 97 SER HB3 H 3.871 0.014 2 1010 97 97 SER C C 173.075 0.014 1 1011 97 97 SER CA C 57.553 0.094 1 1012 97 97 SER CB C 67.163 0.083 1 1013 97 97 SER N N 113.626 0.114 1 1014 98 98 ILE H H 9.448 0.016 1 1015 98 98 ILE HA H 4.574 0.013 1 1016 98 98 ILE HB H 1.684 0.019 1 1017 98 98 ILE HG12 H 1.644 0.01 2 1018 98 98 ILE HG13 H 1.376 0.014 2 1019 98 98 ILE HG2 H 0.979 0.022 1 1020 98 98 ILE HD1 H 0.930 0.019 1 1021 98 98 ILE C C 172.510 0.011 1 1022 98 98 ILE CA C 59.782 0.153 1 1023 98 98 ILE CB C 43.829 0.083 1 1024 98 98 ILE CG1 C 28.628 0.081 1 1025 98 98 ILE CG2 C 18.772 0.03 1 1026 98 98 ILE CD1 C 15.408 0.072 1 1027 98 98 ILE N N 123.479 0.116 1 1028 99 99 MET H H 8.126 0.009 1 1029 99 99 MET HA H 5.262 0.022 1 1030 99 99 MET HB2 H 1.982 0.017 2 1031 99 99 MET HB3 H 2.546 0.007 2 1032 99 99 MET HG2 H 2.549 0.02 2 1033 99 99 MET HG3 H 2.550 0.02 2 1034 99 99 MET HE H 2.006 0.008 1 1035 99 99 MET C C 176.124 0.005 1 1036 99 99 MET CA C 54.095 0.205 1 1037 99 99 MET CB C 32.299 0.103 1 1038 99 99 MET CE C 16.514 0.013 1 1039 99 99 MET N N 123.980 0.038 1 1040 100 100 ALA H H 9.295 0.011 1 1041 100 100 ALA HA H 4.578 0.019 1 1042 100 100 ALA HB H 1.047 0.015 1 1043 100 100 ALA C C 174.843 0.002 1 1044 100 100 ALA CA C 51.435 0.168 1 1045 100 100 ALA CB C 23.342 0.123 1 1046 100 100 ALA N N 127.355 0.046 1 1047 101 101 ALA H H 7.804 0.009 1 1048 101 101 ALA HA H 4.203 0.011 1 1049 101 101 ALA HB H 1.090 0.009 1 1050 101 101 ALA C C 175.036 0.032 1 1051 101 101 ALA CA C 50.621 0.133 1 1052 101 101 ALA CB C 21.196 0.099 1 1053 101 101 ALA N N 124.661 0.124 1 1054 102 102 PHE H H 8.274 0.008 1 1055 102 102 PHE HA H 3.601 0.016 1 1056 102 102 PHE HB2 H 2.011 0.027 2 1057 102 102 PHE HB3 H 2.114 0.02 2 1058 102 102 PHE HD1 H 5.863 0.018 1 1059 102 102 PHE HD2 H 5.863 0.018 1 1060 102 102 PHE HE1 H 6.768 0.018 1 1061 102 102 PHE HE2 H 6.768 0.018 1 1062 102 102 PHE HZ H 7.416 0.008 1 1063 102 102 PHE C C 174.845 0.000 1 1064 102 102 PHE CA C 58.091 0.079 1 1065 102 102 PHE CB C 40.461 0.133 1 1066 102 102 PHE CD1 C 131.087 0.105 1 1067 102 102 PHE CD2 C 131.087 0.105 1 1068 102 102 PHE CE1 C 129.798 0.041 1 1069 102 102 PHE CE2 C 129.798 0.041 1 1070 102 102 PHE N N 120.123 0.12 1 1071 103 103 MET H H 7.406 0.016 1 1072 103 103 MET HA H 4.536 0.017 1 1073 103 103 MET HB2 H 1.916 0.011 2 1074 103 103 MET HB3 H 2.120 0.018 2 1075 103 103 MET HG2 H 2.488 0.013 1 1076 103 103 MET HG3 H 2.487 0.013 1 1077 103 103 MET HE H 1.094 0.002 1 1078 103 103 MET C C 174.713 0.001 1 1079 103 103 MET CA C 54.564 0.15 1 1080 103 103 MET CB C 35.165 0.073 1 1081 103 103 MET CG C 31.623 0.043 1 1082 103 103 MET N N 115.775 0.071 1 1083 104 104 ASP H H 8.619 0.005 1 1084 104 104 ASP HA H 4.524 0.015 1 1085 104 104 ASP HB2 H 2.611 0.014 2 1086 104 104 ASP HB3 H 2.464 0.01 2 1087 104 104 ASP C C 175.796 0.003 1 1088 104 104 ASP CA C 53.312 0.000 1 1089 104 104 ASP CB C 41.130 0.089 1 1090 104 104 ASP N N 122.413 0.071 1 1091 105 105 ASN H H 8.527 0.009 1 1092 105 105 ASN HA H 4.541 0.011 1 1093 105 105 ASN HB2 H 2.558 0.012 2 1094 105 105 ASN HB3 H 2.505 0.017 2 1095 105 105 ASN HD21 H 6.845 0.003 1 1096 105 105 ASN HD22 H 7.547 0.005 1 1097 105 105 ASN C C 174.018 0.000 1 1098 105 105 ASN CA C 51.375 0.132 1 1099 105 105 ASN CB C 38.611 0.029 1 1100 105 105 ASN CG C 176.280 0.016 1 1101 105 105 ASN N N 120.284 0.116 1 1102 105 105 ASN ND2 N 112.645 0.043 1 1103 106 106 PRO HA H 4.290 0.01 1 1104 106 106 PRO HB2 H 1.977 0.012 2 1105 106 106 PRO HB3 H 1.728 0.011 2 1106 106 106 PRO HG2 H 1.623 0.004 2 1107 106 106 PRO HG3 H 1.489 0.015 2 1108 106 106 PRO HD2 H 3.166 0.023 2 1109 106 106 PRO HD3 H 3.215 0.02 2 1110 106 106 PRO C C 175.367 0.002 1 1111 106 106 PRO CA C 63.307 0.104 1 1112 106 106 PRO CB C 31.668 0.09 1 1113 106 106 PRO CG C 26.674 0.065 1 1114 106 106 PRO CD C 50.136 0.043 1 1115 107 107 PHE H H 7.428 0.007 1 1116 107 107 PHE HA H 4.355 0.016 1 1117 107 107 PHE HB2 H 2.957 0.011 2 1118 107 107 PHE HB3 H 3.135 0.042 2 1119 107 107 PHE HD1 H 7.203 0.01 1 1120 107 107 PHE HD2 H 7.203 0.01 1 1121 107 107 PHE HE1 H 7.070 0.000 1 1122 107 107 PHE HE2 H 7.070 0.000 1 1123 107 107 PHE C C 180.104 0.000 1 1124 107 107 PHE CA C 58.871 0.084 1 1125 107 107 PHE CB C 40.118 0.08 1 1126 107 107 PHE CD1 C 131.501 0.145 1 1127 107 107 PHE CD2 C 131.501 0.145 1 1128 107 107 PHE N N 124.060 0.097 1 stop_ save_