data_15200 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the apo-form of a Desulfovibrio gigas protein containing a novel Mo-Cu cluster ; _BMRB_accession_number 15200 _BMRB_flat_file_name bmr15200.str _Entry_type original _Submission_date 2007-04-03 _Accession_date 2007-04-03 _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 Pauleta Sofia R. . 2 Moura Jose JJG . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 523 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-12 update BMRB 'added PubMed ID' 2008-10-16 update BMRB 'full entry citation' 2007-08-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of the apo-form of a Desulfovibrio gigas protein containing a novel Mo-Cu cluster' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636833 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pauleta Sofia R. . 2 Duarte Americo G. . 3 Carepo Marta S. . 4 Pereira Alice S. . 5 Tavares Pedro . . 6 Moura Isabel . . 7 Moura Jose J.G. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 81 _Page_last 83 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ApoORP monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $ApoORP stop_ _System_molecular_weight 12100 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ApoORP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ApoORP _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; ASHMQRIAVTAEGPGLDGLV DPRFGRAAGFVVVDAATMAA EYVDNGASQTLSHGAGINAA QVLAKSGAGVLLTGYVGPKA FQALQAAGIKVGQDLEGLTV RQAVQRFLDGQVPMAAGPNK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 HIS 4 MET 5 GLN 6 ARG 7 ILE 8 ALA 9 VAL 10 THR 11 ALA 12 GLU 13 GLY 14 PRO 15 GLY 16 LEU 17 ASP 18 GLY 19 LEU 20 VAL 21 ASP 22 PRO 23 ARG 24 PHE 25 GLY 26 ARG 27 ALA 28 ALA 29 GLY 30 PHE 31 VAL 32 VAL 33 VAL 34 ASP 35 ALA 36 ALA 37 THR 38 MET 39 ALA 40 ALA 41 GLU 42 TYR 43 VAL 44 ASP 45 ASN 46 GLY 47 ALA 48 SER 49 GLN 50 THR 51 LEU 52 SER 53 HIS 54 GLY 55 ALA 56 GLY 57 ILE 58 ASN 59 ALA 60 ALA 61 GLN 62 VAL 63 LEU 64 ALA 65 LYS 66 SER 67 GLY 68 ALA 69 GLY 70 VAL 71 LEU 72 LEU 73 THR 74 GLY 75 TYR 76 VAL 77 GLY 78 PRO 79 LYS 80 ALA 81 PHE 82 GLN 83 ALA 84 LEU 85 GLN 86 ALA 87 ALA 88 GLY 89 ILE 90 LYS 91 VAL 92 GLY 93 GLN 94 ASP 95 LEU 96 GLU 97 GLY 98 LEU 99 THR 100 VAL 101 ARG 102 GLN 103 ALA 104 VAL 105 GLN 106 ARG 107 PHE 108 LEU 109 ASP 110 GLY 111 GLN 112 VAL 113 PRO 114 MET 115 ALA 116 ALA 117 GLY 118 PRO 119 ASN 120 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2WFB "High Resolution Structure Of The Apo Form Of The Orange Protein (Orp) From Desulfovibrio Gigas" 100.00 120 100.00 100.00 3.03e-77 EMBL CAI59607 "hypothetical protein [Desulfovibrio gigas]" 97.50 117 100.00 100.00 1.53e-74 GB AGW13746 "putative dinitrogenase iron-molybdenum cofactor [Desulfovibrio gigas DSM 1382 = ATCC 19364]" 98.33 242 99.15 100.00 6.90e-74 REF WP_021760641 "dinitrogenase iron-molybdenum cofactor [Desulfovibrio gigas]" 98.33 242 99.15 100.00 6.90e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $ApoORP 'Desulfovibrio gigas' 879 Bacteria . Desulfovibrio gigas 'NCIB 9332' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $ApoORP 'recombinant technology' . Escherichia coli . pET21d 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 $ApoORP 1 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApoORP 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 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' 120 . mM pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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' '3D HNCO' '3D HN(CO)CA' '3D HNHA' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' 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 'subunit 1' _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 ALA C C 172.100 0.3 1 2 1 1 ALA CA C 53.100 0.3 1 3 1 1 ALA CB C 17.000 0.3 1 4 2 2 SER H H 8.270 0.02 1 5 2 2 SER HA H 4.410 0.02 1 6 2 2 SER HB2 H 3.780 0.02 2 7 2 2 SER HB3 H 3.780 0.02 2 8 2 2 SER C C 171.400 0.3 1 9 2 2 SER CA C 55.400 0.3 1 10 2 2 SER CB C 61.000 0.3 1 11 2 2 SER N N 114.800 0.3 1 12 3 3 HIS HA H 4.640 0.02 1 13 3 3 HIS HB2 H 3.070 0.02 2 14 3 3 HIS HB3 H 2.930 0.02 2 15 3 3 HIS HD2 H 6.930 0.02 1 16 3 3 HIS HE1 H 7.730 0.02 1 17 3 3 HIS C C 172.800 0.3 1 18 3 3 HIS CA C 53.700 0.3 1 19 3 3 HIS CB C 29.000 0.3 1 20 3 3 HIS CD2 C 117.000 0.3 1 21 3 3 HIS CG C 131.600 0.3 1 22 3 3 HIS N N 121.700 0.3 1 23 3 3 HIS ND1 N 224.000 0.3 1 24 3 3 HIS NE2 N 179.500 0.3 1 25 4 4 MET HA H 4.410 0.02 1 26 4 4 MET HB2 H 2.010 0.02 2 27 4 4 MET HB3 H 1.920 0.02 2 28 4 4 MET HG2 H 2.460 0.02 2 29 4 4 MET HG3 H 2.340 0.02 2 30 4 4 MET C C 172.900 0.3 1 31 4 4 MET CA C 52.500 0.3 1 32 4 4 MET CB C 29.500 0.3 1 33 4 4 MET CG C 28.900 0.3 1 34 4 4 MET N N 109.200 0.3 1 35 5 5 GLN H H 8.290 0.02 1 36 5 5 GLN HA H 4.330 0.02 1 37 5 5 GLN HB2 H 2.110 0.02 2 38 5 5 GLN HB3 H 1.950 0.02 2 39 5 5 GLN HE21 H 7.530 0.02 1 40 5 5 GLN HE22 H 6.780 0.02 1 41 5 5 GLN HG2 H 2.290 0.02 2 42 5 5 GLN HG3 H 2.290 0.02 2 43 5 5 GLN C C 172.200 0.3 1 44 5 5 GLN CA C 53.200 0.3 1 45 5 5 GLN CB C 27.500 0.3 1 46 5 5 GLN CD C 177.400 0.3 1 47 5 5 GLN CG C 31.200 0.3 1 48 5 5 GLN N N 119.900 0.3 1 49 5 5 GLN NE2 N 111.700 0.3 1 50 6 6 ARG H H 8.270 0.02 1 51 6 6 ARG HA H 4.880 0.02 1 52 6 6 ARG HB2 H 1.560 0.02 2 53 6 6 ARG HB3 H 1.490 0.02 2 54 6 6 ARG HD2 H 3.000 0.02 2 55 6 6 ARG HD3 H 3.090 0.02 2 56 6 6 ARG HG2 H 1.600 0.02 2 57 6 6 ARG HG3 H 1.350 0.02 2 58 6 6 ARG C C 172.000 0.3 1 59 6 6 ARG CA C 53.200 0.3 1 60 6 6 ARG CB C 29.000 0.3 1 61 6 6 ARG CD C 40.800 0.3 1 62 6 6 ARG CG C 24.900 0.3 1 63 6 6 ARG N N 121.800 0.3 1 64 7 7 ILE H H 8.830 0.02 1 65 7 7 ILE HA H 4.130 0.02 1 66 7 7 ILE HB H 1.530 0.02 1 67 7 7 ILE HD1 H 0.850 0.02 1 68 7 7 ILE HG12 H 1.370 0.02 2 69 7 7 ILE HG13 H 0.630 0.02 2 70 7 7 ILE HG2 H 0.430 0.02 1 71 7 7 ILE C C 171.000 0.3 1 72 7 7 ILE CA C 57.300 0.3 1 73 7 7 ILE CB C 38.500 0.3 1 74 7 7 ILE CD1 C 12.900 0.3 1 75 7 7 ILE CG1 C 24.500 0.3 1 76 7 7 ILE CG2 C 15.300 0.3 1 77 7 7 ILE N N 124.300 0.3 1 78 8 8 ALA H H 9.120 0.02 1 79 8 8 ALA HA H 5.390 0.02 1 80 8 8 ALA HB H 1.050 0.02 1 81 8 8 ALA C C 173.000 0.3 1 82 8 8 ALA CA C 46.900 0.3 1 83 8 8 ALA CB C 20.500 0.3 1 84 8 8 ALA N N 128.900 0.3 1 85 9 9 VAL H H 9.130 0.02 1 86 9 9 VAL HA H 5.320 0.02 1 87 9 9 VAL HB H 1.990 0.02 1 88 9 9 VAL HG1 H 1.140 0.02 1 89 9 9 VAL HG2 H 0.850 0.02 1 90 9 9 VAL C C 175.300 0.3 1 91 9 9 VAL CA C 57.100 0.3 1 92 9 9 VAL CB C 32.400 0.3 1 93 9 9 VAL CG1 C 20.400 0.3 1 94 9 9 VAL CG2 C 18.800 0.3 1 95 9 9 VAL N N 121.600 0.3 1 96 10 10 THR H H 8.210 0.02 1 97 10 10 THR HA H 4.440 0.02 1 98 10 10 THR HB H 4.360 0.02 1 99 10 10 THR HG2 H 1.570 0.02 1 100 10 10 THR C C 172.300 0.3 1 101 10 10 THR CA C 59.700 0.3 1 102 10 10 THR CB C 65.500 0.3 1 103 10 10 THR CG2 C 22.000 0.3 1 104 10 10 THR N N 116.700 0.3 1 105 11 11 ALA H H 8.480 0.02 1 106 11 11 ALA HA H 4.830 0.02 1 107 11 11 ALA HB H 1.530 0.02 1 108 11 11 ALA C C 172.100 0.3 1 109 11 11 ALA CA C 49.400 0.3 1 110 11 11 ALA CB C 22.300 0.3 1 111 11 11 ALA N N 126.200 0.3 1 112 12 12 GLU H H 8.650 0.02 1 113 12 12 GLU HA H 4.540 0.02 1 114 12 12 GLU HB2 H 2.070 0.02 2 115 12 12 GLU HB3 H 1.950 0.02 2 116 12 12 GLU HG2 H 2.260 0.02 2 117 12 12 GLU HG3 H 2.210 0.02 2 118 12 12 GLU C C 173.600 0.3 1 119 12 12 GLU CA C 53.600 0.3 1 120 12 12 GLU CB C 28.200 0.3 1 121 12 12 GLU CD C 181.100 0.3 1 122 12 12 GLU CG C 33.900 0.3 1 123 12 12 GLU N N 116.400 0.3 1 124 13 13 GLY H H 7.360 0.02 1 125 13 13 GLY HA2 H 3.690 0.02 2 126 13 13 GLY HA3 H 3.440 0.02 2 127 13 13 GLY C C 166.500 0.3 1 128 13 13 GLY CA C 41.700 0.3 1 129 13 13 GLY N N 105.500 0.3 1 130 14 14 PRO HA H 3.880 0.02 1 131 14 14 PRO HB2 H 1.770 0.02 2 132 14 14 PRO HB3 H 1.650 0.02 2 133 14 14 PRO HD2 H 3.120 0.02 2 134 14 14 PRO HD3 H 2.350 0.02 2 135 14 14 PRO HG2 H 1.630 0.02 2 136 14 14 PRO HG3 H 1.290 0.02 2 137 14 14 PRO C C 174.600 0.3 1 138 14 14 PRO CA C 60.200 0.3 1 139 14 14 PRO CB C 29.500 0.3 1 140 14 14 PRO CD C 45.700 0.3 1 141 14 14 PRO CG C 23.500 0.3 1 142 14 14 PRO N N 131.100 0.3 1 143 15 15 GLY H H 8.080 0.02 1 144 15 15 GLY HA2 H 4.370 0.02 2 145 15 15 GLY HA3 H 3.510 0.02 2 146 15 15 GLY C C 172.300 0.3 1 147 15 15 GLY CA C 41.900 0.3 1 148 15 15 GLY N N 108.200 0.3 1 149 16 16 LEU H H 8.600 0.02 1 150 16 16 LEU HA H 3.940 0.02 1 151 16 16 LEU HB2 H 1.670 0.02 2 152 16 16 LEU HB3 H 1.300 0.02 2 153 16 16 LEU HD1 H 0.930 0.02 1 154 16 16 LEU HD2 H 0.710 0.02 1 155 16 16 LEU HG H 1.560 0.02 1 156 16 16 LEU C C 173.400 0.3 1 157 16 16 LEU CA C 54.100 0.3 1 158 16 16 LEU CB C 40.300 0.3 1 159 16 16 LEU CD1 C 22.500 0.3 1 160 16 16 LEU CD2 C 21.400 0.3 1 161 16 16 LEU CG C 24.600 0.3 1 162 16 16 LEU N N 122.900 0.3 1 163 17 17 ASP H H 8.200 0.02 1 164 17 17 ASP HA H 4.950 0.02 1 165 17 17 ASP HB2 H 2.900 0.02 2 166 17 17 ASP HB3 H 2.410 0.02 2 167 17 17 ASP C C 173.100 0.3 1 168 17 17 ASP CA C 51.800 0.3 1 169 17 17 ASP CB C 38.500 0.3 1 170 17 17 ASP CG C 179.000 0.3 1 171 17 17 ASP N N 114.200 0.3 1 172 18 18 GLY H H 6.960 0.02 1 173 18 18 GLY HA2 H 4.030 0.02 2 174 18 18 GLY HA3 H 3.700 0.02 2 175 18 18 GLY C C 169.400 0.3 1 176 18 18 GLY CA C 41.400 0.3 1 177 18 18 GLY N N 105.600 0.3 1 178 19 19 LEU H H 8.180 0.02 1 179 19 19 LEU HA H 4.270 0.02 1 180 19 19 LEU HB2 H 1.530 0.02 2 181 19 19 LEU HB3 H 1.440 0.02 2 182 19 19 LEU HD1 H 0.820 0.02 1 183 19 19 LEU HD2 H 0.660 0.02 1 184 19 19 LEU HG H 1.670 0.02 1 185 19 19 LEU C C 175.800 0.3 1 186 19 19 LEU CA C 52.400 0.3 1 187 19 19 LEU CB C 40.000 0.3 1 188 19 19 LEU CD1 C 22.200 0.3 1 189 19 19 LEU CD2 C 20.000 0.3 1 190 19 19 LEU CG C 24.100 0.3 1 191 19 19 LEU N N 119.000 0.3 1 192 20 20 VAL H H 8.420 0.02 1 193 20 20 VAL HA H 3.800 0.02 1 194 20 20 VAL HB H 1.830 0.02 1 195 20 20 VAL HG1 H 0.710 0.02 1 196 20 20 VAL HG2 H 0.520 0.02 1 197 20 20 VAL C C 174.300 0.3 1 198 20 20 VAL CA C 60.500 0.3 1 199 20 20 VAL CB C 30.600 0.3 1 200 20 20 VAL CG1 C 19.500 0.3 1 201 20 20 VAL CG2 C 16.700 0.3 1 202 20 20 VAL N N 121.000 0.3 1 203 21 21 ASP H H 8.080 0.02 1 204 21 21 ASP HA H 4.970 0.02 1 205 21 21 ASP HB2 H 2.620 0.02 2 206 21 21 ASP HB3 H 2.200 0.02 2 207 21 21 ASP C C 172.400 0.3 1 208 21 21 ASP CA C 47.000 0.3 1 209 21 21 ASP CB C 39.100 0.3 1 210 21 21 ASP CG C 176.500 0.3 1 211 21 21 ASP N N 129.800 0.3 1 212 22 22 PRO HA H 4.090 0.02 1 213 22 22 PRO HB2 H 2.200 0.02 2 214 22 22 PRO HB3 H 2.100 0.02 2 215 22 22 PRO HD2 H 4.020 0.02 2 216 22 22 PRO HD3 H 3.960 0.02 2 217 22 22 PRO HG2 H 2.040 0.02 2 218 22 22 PRO HG3 H 1.970 0.02 2 219 22 22 PRO C C 172.800 0.3 1 220 22 22 PRO CA C 60.600 0.3 1 221 22 22 PRO CB C 30.400 0.3 1 222 22 22 PRO CD C 47.900 0.3 1 223 22 22 PRO CG C 24.000 0.3 1 224 22 22 PRO N N 134.800 0.3 1 225 23 23 ARG H H 7.990 0.02 1 226 23 23 ARG HA H 4.320 0.02 1 227 23 23 ARG HB2 H 1.850 0.02 2 228 23 23 ARG HB3 H 1.600 0.02 2 229 23 23 ARG HD2 H 3.230 0.02 2 230 23 23 ARG HD3 H 3.230 0.02 2 231 23 23 ARG HG2 H 1.570 0.02 2 232 23 23 ARG HG3 H 1.570 0.02 2 233 23 23 ARG C C 171.600 0.3 1 234 23 23 ARG CA C 51.600 0.3 1 235 23 23 ARG CB C 26.800 0.3 1 236 23 23 ARG CD C 40.800 0.3 1 237 23 23 ARG CG C 22.700 0.3 1 238 23 23 ARG N N 119.700 0.3 1 239 24 24 PHE H H 7.840 0.02 1 240 24 24 PHE HA H 4.370 0.02 1 241 24 24 PHE HB2 H 3.270 0.02 2 242 24 24 PHE HB3 H 3.200 0.02 2 243 24 24 PHE HD1 H 7.160 0.02 3 244 24 24 PHE HD2 H 7.160 0.02 3 245 24 24 PHE C C 173.200 0.3 1 246 24 24 PHE CA C 58.400 0.3 1 247 24 24 PHE CB C 36.700 0.3 1 248 24 24 PHE CD1 C 130.000 0.3 1 249 24 24 PHE CD2 C 129.800 0.3 1 250 24 24 PHE CE1 C 126.900 0.3 1 251 24 24 PHE CE2 C 126.400 0.3 1 252 24 24 PHE CG C 135.700 0.3 1 253 24 24 PHE CZ C 126.100 0.3 1 254 24 24 PHE N N 122.500 0.3 1 255 25 25 GLY H H 8.400 0.02 1 256 25 25 GLY HA2 H 4.210 0.02 2 257 25 25 GLY HA3 H 3.650 0.02 2 258 25 25 GLY C C 170.900 0.3 1 259 25 25 GLY CA C 43.400 0.3 1 260 25 25 GLY N N 107.300 0.3 1 261 26 26 ARG H H 7.120 0.02 1 262 26 26 ARG HA H 4.250 0.02 1 263 26 26 ARG HB2 H 1.960 0.02 2 264 26 26 ARG HB3 H 1.370 0.02 2 265 26 26 ARG HD2 H 3.090 0.02 2 266 26 26 ARG HD3 H 3.090 0.02 2 267 26 26 ARG HG2 H 1.530 0.02 2 268 26 26 ARG HG3 H 1.430 0.02 2 269 26 26 ARG C C 172.400 0.3 1 270 26 26 ARG CA C 51.500 0.3 1 271 26 26 ARG CB C 28.000 0.3 1 272 26 26 ARG CD C 40.100 0.3 1 273 26 26 ARG CG C 24.300 0.3 1 274 26 26 ARG N N 114.100 0.3 1 275 27 27 ALA H H 7.040 0.02 1 276 27 27 ALA HA H 3.990 0.02 1 277 27 27 ALA HB H 1.170 0.02 1 278 27 27 ALA C C 175.100 0.3 1 279 27 27 ALA CA C 49.800 0.3 1 280 27 27 ALA CB C 15.500 0.3 1 281 27 27 ALA N N 122.800 0.3 1 282 28 28 ALA H H 8.600 0.02 1 283 28 28 ALA HA H 3.820 0.02 1 284 28 28 ALA HB H 1.380 0.02 1 285 28 28 ALA C C 175.700 0.3 1 286 28 28 ALA CA C 51.900 0.3 1 287 28 28 ALA CB C 15.900 0.3 1 288 28 28 ALA N N 124.900 0.3 1 289 29 29 GLY H H 7.500 0.02 1 290 29 29 GLY HA2 H 3.730 0.02 2 291 29 29 GLY HA3 H 3.350 0.02 2 292 29 29 GLY C C 167.500 0.3 1 293 29 29 GLY CA C 42.600 0.3 1 294 29 29 GLY N N 101.700 0.3 1 295 30 30 PHE H H 8.410 0.02 1 296 30 30 PHE HA H 5.340 0.02 1 297 30 30 PHE HB2 H 2.520 0.02 2 298 30 30 PHE HB3 H 2.420 0.02 2 299 30 30 PHE HD1 H 6.700 0.02 3 300 30 30 PHE HD2 H 6.700 0.02 3 301 30 30 PHE HE1 H 7.010 0.02 3 302 30 30 PHE HE2 H 7.010 0.02 3 303 30 30 PHE HZ H 6.640 0.02 1 304 30 30 PHE C C 172.600 0.3 1 305 30 30 PHE CA C 51.500 0.3 1 306 30 30 PHE CB C 38.900 0.3 1 307 30 30 PHE CD1 C 129.200 0.3 1 308 30 30 PHE CD2 C 128.500 0.3 1 309 30 30 PHE CE1 C 128.800 0.3 1 310 30 30 PHE CE2 C 128.300 0.3 1 311 30 30 PHE CG C 136.200 0.3 1 312 30 30 PHE CZ C 126.300 0.3 1 313 30 30 PHE N N 115.500 0.3 1 314 31 31 VAL H H 9.140 0.02 1 315 31 31 VAL HA H 4.590 0.02 1 316 31 31 VAL HB H 1.890 0.02 1 317 31 31 VAL HG1 H 0.800 0.02 1 318 31 31 VAL HG2 H 1.140 0.02 1 319 31 31 VAL C C 172.500 0.3 1 320 31 31 VAL CA C 59.900 0.3 1 321 31 31 VAL CB C 29.500 0.3 1 322 31 31 VAL CG1 C 24.200 0.3 1 323 31 31 VAL CG2 C 18.000 0.3 1 324 31 31 VAL N N 124.900 0.3 1 325 32 32 VAL H H 8.800 0.02 1 326 32 32 VAL HA H 4.740 0.02 1 327 32 32 VAL HB H 1.810 0.02 1 328 32 32 VAL HG1 H 0.610 0.02 1 329 32 32 VAL HG2 H 0.670 0.02 1 330 32 32 VAL C C 172.800 0.3 1 331 32 32 VAL CA C 58.700 0.3 1 332 32 32 VAL CB C 29.700 0.3 1 333 32 32 VAL CG1 C 18.800 0.3 1 334 32 32 VAL CG2 C 17.600 0.3 1 335 32 32 VAL N N 128.400 0.3 1 336 33 33 VAL H H 9.610 0.02 1 337 33 33 VAL HA H 4.720 0.02 1 338 33 33 VAL HB H 1.850 0.02 1 339 33 33 VAL HG1 H 0.750 0.02 1 340 33 33 VAL HG2 H 0.610 0.02 1 341 33 33 VAL C C 172.400 0.3 1 342 33 33 VAL CA C 57.900 0.3 1 343 33 33 VAL CB C 32.300 0.3 1 344 33 33 VAL CG1 C 19.400 0.3 1 345 33 33 VAL CG2 C 18.600 0.3 1 346 33 33 VAL N N 128.500 0.3 1 347 34 34 ASP H H 8.320 0.02 1 348 34 34 ASP HA H 4.860 0.02 1 349 34 34 ASP HB2 H 2.970 0.02 2 350 34 34 ASP HB3 H 2.530 0.02 2 351 34 34 ASP C C 173.800 0.3 1 352 34 34 ASP CA C 50.400 0.3 1 353 34 34 ASP CB C 39.300 0.3 1 354 34 34 ASP CG C 177.300 0.3 1 355 34 34 ASP N N 126.300 0.3 1 356 35 35 ALA H H 8.830 0.02 1 357 35 35 ALA HA H 3.870 0.02 1 358 35 35 ALA HB H 1.460 0.02 1 359 35 35 ALA C C 174.700 0.3 1 360 35 35 ALA CA C 52.100 0.3 1 361 35 35 ALA CB C 16.800 0.3 1 362 35 35 ALA N N 129.000 0.3 1 363 36 36 ALA H H 8.380 0.02 1 364 36 36 ALA HA H 4.170 0.02 1 365 36 36 ALA HB H 1.470 0.02 1 366 36 36 ALA C C 176.900 0.3 1 367 36 36 ALA CA C 51.700 0.3 1 368 36 36 ALA CB C 16.500 0.3 1 369 36 36 ALA N N 116.600 0.3 1 370 37 37 THR H H 7.260 0.02 1 371 37 37 THR HA H 4.320 0.02 1 372 37 37 THR HB H 4.330 0.02 1 373 37 37 THR HG2 H 1.120 0.02 1 374 37 37 THR C C 173.100 0.3 1 375 37 37 THR CA C 58.400 0.3 1 376 37 37 THR CB C 68.600 0.3 1 377 37 37 THR CG2 C 18.500 0.3 1 378 37 37 THR N N 104.200 0.3 1 379 38 38 MET H H 8.620 0.02 1 380 38 38 MET HA H 3.990 0.02 1 381 38 38 MET HB2 H 2.510 0.02 2 382 38 38 MET HB3 H 2.210 0.02 2 383 38 38 MET HG2 H 2.680 0.02 2 384 38 38 MET HG3 H 2.390 0.02 2 385 38 38 MET C C 171.900 0.3 1 386 38 38 MET CA C 52.800 0.3 1 387 38 38 MET CB C 25.200 0.3 1 388 38 38 MET CE C 14.200 0.3 1 389 38 38 MET CG C 30.200 0.3 1 390 38 38 MET N N 117.400 0.3 1 391 39 39 ALA H H 7.650 0.02 1 392 39 39 ALA HA H 4.200 0.02 1 393 39 39 ALA HB H 1.340 0.02 1 394 39 39 ALA C C 174.100 0.3 1 395 39 39 ALA CA C 50.200 0.3 1 396 39 39 ALA CB C 16.600 0.3 1 397 39 39 ALA N N 121.700 0.3 1 398 40 40 ALA H H 8.350 0.02 1 399 40 40 ALA HA H 5.370 0.02 1 400 40 40 ALA HB H 1.220 0.02 1 401 40 40 ALA C C 173.700 0.3 1 402 40 40 ALA CA C 47.900 0.3 1 403 40 40 ALA CB C 20.000 0.3 1 404 40 40 ALA N N 124.000 0.3 1 405 41 41 GLU H H 8.840 0.02 1 406 41 41 GLU HA H 4.630 0.02 1 407 41 41 GLU HB2 H 2.040 0.02 2 408 41 41 GLU HB3 H 1.860 0.02 2 409 41 41 GLU HG2 H 2.160 0.02 2 410 41 41 GLU HG3 H 2.160 0.02 2 411 41 41 GLU C C 172.200 0.3 1 412 41 41 GLU CA C 51.700 0.3 1 413 41 41 GLU CB C 30.900 0.3 1 414 41 41 GLU CD C 180.900 0.3 1 415 41 41 GLU CG C 33.200 0.3 1 416 41 41 GLU N N 121.700 0.3 1 417 42 42 TYR H H 8.910 0.02 1 418 42 42 TYR HA H 5.390 0.02 1 419 42 42 TYR HB2 H 2.870 0.02 2 420 42 42 TYR HB3 H 2.800 0.02 2 421 42 42 TYR HD1 H 6.730 0.02 3 422 42 42 TYR HD2 H 6.730 0.02 3 423 42 42 TYR HE1 H 6.190 0.02 3 424 42 42 TYR HE2 H 6.190 0.02 3 425 42 42 TYR C C 171.600 0.3 1 426 42 42 TYR CA C 54.500 0.3 1 427 42 42 TYR CB C 38.200 0.3 1 428 42 42 TYR CD1 C 130.600 0.3 1 429 42 42 TYR CD2 C 130.000 0.3 1 430 42 42 TYR CE1 C 114.700 0.3 1 431 42 42 TYR CE2 C 114.300 0.3 1 432 42 42 TYR CG C 125.900 0.3 1 433 42 42 TYR CZ C 155.700 0.3 1 434 42 42 TYR N N 124.300 0.3 1 435 43 43 VAL H H 8.640 0.02 1 436 43 43 VAL HA H 3.920 0.02 1 437 43 43 VAL HB H 1.790 0.02 1 438 43 43 VAL HG1 H 0.750 0.02 1 439 43 43 VAL HG2 H 0.760 0.02 1 440 43 43 VAL C C 170.800 0.3 1 441 43 43 VAL CA C 57.900 0.3 1 442 43 43 VAL CB C 31.600 0.3 1 443 43 43 VAL CG1 C 18.000 0.3 1 444 43 43 VAL CG2 C 17.600 0.3 1 445 43 43 VAL N N 130.300 0.3 1 446 44 44 ASP H H 8.260 0.02 1 447 44 44 ASP HA H 3.980 0.02 1 448 44 44 ASP HB2 H 2.630 0.02 2 449 44 44 ASP HB3 H 2.630 0.02 2 450 44 44 ASP C C 172.800 0.3 1 451 44 44 ASP CA C 52.300 0.3 1 452 44 44 ASP CB C 40.000 0.3 1 453 44 44 ASP CG C 177.200 0.3 1 454 44 44 ASP N N 125.800 0.3 1 455 45 45 ASN H H 8.540 0.02 1 456 45 45 ASN HA H 4.920 0.02 1 457 45 45 ASN HB2 H 2.460 0.02 2 458 45 45 ASN HB3 H 1.690 0.02 2 459 45 45 ASN HD21 H 7.340 0.02 1 460 45 45 ASN HD22 H 5.840 0.02 1 461 45 45 ASN C C 173.600 0.3 1 462 45 45 ASN CA C 49.500 0.3 1 463 45 45 ASN CB C 36.600 0.3 1 464 45 45 ASN CG C 173.600 0.3 1 465 45 45 ASN N N 123.700 0.3 1 466 45 45 ASN ND2 N 110.400 0.3 1 467 46 46 GLY H H 8.610 0.02 1 468 46 46 GLY HA2 H 3.830 0.02 2 469 46 46 GLY HA3 H 3.770 0.02 2 470 46 46 GLY C C 172.900 0.3 1 471 46 46 GLY CA C 44.200 0.3 1 472 46 46 GLY N N 110.000 0.3 1 473 47 47 ALA H H 8.230 0.02 1 474 47 47 ALA HA H 4.100 0.02 1 475 47 47 ALA HB H 1.320 0.02 1 476 47 47 ALA C C 176.500 0.3 1 477 47 47 ALA CA C 51.000 0.3 1 478 47 47 ALA CB C 15.800 0.3 1 479 47 47 ALA N N 122.600 0.3 1 480 48 48 SER H H 7.750 0.02 1 481 48 48 SER HA H 4.130 0.02 1 482 48 48 SER HB2 H 3.950 0.02 2 483 48 48 SER HB3 H 3.820 0.02 2 484 48 48 SER C C 172.500 0.3 1 485 48 48 SER CA C 57.100 0.3 1 486 48 48 SER CB C 60.500 0.3 1 487 48 48 SER N N 113.300 0.3 1 488 49 49 GLN H H 7.710 0.02 1 489 49 49 GLN HA H 4.000 0.02 1 490 49 49 GLN HB2 H 2.050 0.02 2 491 49 49 GLN HB3 H 2.050 0.02 2 492 49 49 GLN HE21 H 7.280 0.02 1 493 49 49 GLN HE22 H 6.680 0.02 1 494 49 49 GLN HG2 H 2.330 0.02 2 495 49 49 GLN HG3 H 2.140 0.02 2 496 49 49 GLN C C 174.000 0.3 1 497 49 49 GLN CA C 54.500 0.3 1 498 49 49 GLN CB C 26.300 0.3 1 499 49 49 GLN CD C 177.300 0.3 1 500 49 49 GLN CG C 31.400 0.3 1 501 49 49 GLN N N 118.000 0.3 1 502 49 49 GLN NE2 N 112.200 0.3 1 503 50 50 THR H H 7.570 0.02 1 504 50 50 THR HA H 4.170 0.02 1 505 50 50 THR HB H 4.250 0.02 1 506 50 50 THR HG2 H 1.130 0.02 1 507 50 50 THR C C 171.900 0.3 1 508 50 50 THR CA C 59.200 0.3 1 509 50 50 THR CB C 66.600 0.3 1 510 50 50 THR CG2 C 18.500 0.3 1 511 50 50 THR N N 110.000 0.3 1 512 51 51 LEU H H 7.530 0.02 1 513 51 51 LEU HA H 4.320 0.02 1 514 51 51 LEU HB2 H 1.590 0.02 2 515 51 51 LEU HB3 H 1.450 0.02 2 516 51 51 LEU HD1 H 0.820 0.02 1 517 51 51 LEU HD2 H 0.790 0.02 1 518 51 51 LEU HG H 1.650 0.02 1 519 51 51 LEU C C 175.100 0.3 1 520 51 51 LEU CA C 52.300 0.3 1 521 51 51 LEU CB C 39.300 0.3 1 522 51 51 LEU CD1 C 23.700 0.3 1 523 51 51 LEU CD2 C 22.300 0.3 1 524 51 51 LEU CG C 20.100 0.3 1 525 51 51 LEU N N 122.600 0.3 1 526 52 52 SER HA H 4.220 0.02 1 527 52 52 SER HB2 H 3.890 0.02 2 528 52 52 SER HB3 H 3.830 0.02 2 529 52 52 SER C C 171.800 0.3 1 530 52 52 SER CA C 56.700 0.3 1 531 52 52 SER CB C 60.400 0.3 1 532 52 52 SER N N 117.100 0.3 1 533 53 53 HIS HA H 4.600 0.02 1 534 53 53 HIS HB2 H 3.110 0.02 2 535 53 53 HIS HB3 H 3.030 0.02 2 536 53 53 HIS HD2 H 6.960 0.02 1 537 53 53 HIS HE1 H 7.760 0.02 1 538 53 53 HIS C C 172.600 0.3 1 539 53 53 HIS CA C 53.700 0.3 1 540 53 53 HIS CB C 28.100 0.3 1 541 53 53 HIS CD2 C 116.900 0.3 1 542 53 53 HIS CG C 132.100 0.3 1 543 53 53 HIS N N 119.100 0.3 1 544 53 53 HIS ND1 N 221.200 0.3 1 545 53 53 HIS NE2 N 179.000 0.3 1 546 54 54 GLY C C 172.400 0.3 1 547 54 54 GLY CA C 43.000 0.3 1 548 54 54 GLY N N 121.000 0.3 1 549 55 55 ALA HA H 3.940 0.02 1 550 55 55 ALA HB H 1.430 0.02 1 551 55 55 ALA C C 176.300 0.3 1 552 55 55 ALA CA C 52.100 0.3 1 553 55 55 ALA CB C 15.900 0.3 1 554 55 55 ALA N N 124.300 0.3 1 555 56 56 GLY H H 8.600 0.02 1 556 56 56 GLY C C 172.000 0.3 1 557 56 56 GLY CA C 44.200 0.3 1 558 56 56 GLY N N 106.600 0.3 1 559 57 57 ILE H H 7.550 0.02 1 560 57 57 ILE HA H 3.660 0.02 1 561 57 57 ILE HB H 1.780 0.02 1 562 57 57 ILE HD1 H 0.830 0.02 1 563 57 57 ILE HG12 H 1.470 0.02 2 564 57 57 ILE HG13 H 1.090 0.02 2 565 57 57 ILE HG2 H 0.790 0.02 1 566 57 57 ILE C C 174.900 0.3 1 567 57 57 ILE CA C 60.800 0.3 1 568 57 57 ILE CB C 35.000 0.3 1 569 57 57 ILE CD1 C 14.500 0.3 1 570 57 57 ILE CG1 C 25.200 0.3 1 571 57 57 ILE CG2 C 10.000 0.3 1 572 57 57 ILE N N 120.500 0.3 1 573 58 58 ASN H H 7.970 0.02 1 574 58 58 ASN HA H 4.280 0.02 1 575 58 58 ASN HB2 H 2.800 0.02 2 576 58 58 ASN HB3 H 2.600 0.02 2 577 58 58 ASN HD21 H 7.820 0.02 1 578 58 58 ASN HD22 H 6.840 0.02 1 579 58 58 ASN C C 174.100 0.3 1 580 58 58 ASN CA C 53.700 0.3 1 581 58 58 ASN CB C 36.600 0.3 1 582 58 58 ASN CG C 173.500 0.3 1 583 58 58 ASN N N 119.700 0.3 1 584 58 58 ASN ND2 N 114.800 0.3 1 585 59 59 ALA H H 8.420 0.02 1 586 59 59 ALA HA H 3.930 0.02 1 587 59 59 ALA HB H 1.320 0.02 1 588 59 59 ALA C C 176.100 0.3 1 589 59 59 ALA CA C 52.400 0.3 1 590 59 59 ALA CB C 16.400 0.3 1 591 59 59 ALA N N 122.200 0.3 1 592 60 60 ALA H H 8.020 0.02 1 593 60 60 ALA HA H 3.790 0.02 1 594 60 60 ALA HB H 1.330 0.02 1 595 60 60 ALA C C 176.200 0.3 1 596 60 60 ALA CA C 52.800 0.3 1 597 60 60 ALA CB C 15.400 0.3 1 598 60 60 ALA N N 118.400 0.3 1 599 61 61 GLN H H 7.510 0.02 1 600 61 61 GLN HA H 3.930 0.02 1 601 61 61 GLN HB2 H 2.170 0.02 2 602 61 61 GLN HB3 H 2.060 0.02 2 603 61 61 GLN HE21 H 7.220 0.02 1 604 61 61 GLN HE22 H 6.730 0.02 1 605 61 61 GLN HG2 H 2.490 0.02 2 606 61 61 GLN HG3 H 2.340 0.02 2 607 61 61 GLN C C 176.300 0.3 1 608 61 61 GLN CA C 55.900 0.3 1 609 61 61 GLN CB C 25.300 0.3 1 610 61 61 GLN CD C 177.300 0.3 1 611 61 61 GLN CG C 31.200 0.3 1 612 61 61 GLN N N 116.900 0.3 1 613 61 61 GLN NE2 N 111.100 0.3 1 614 62 62 VAL H H 7.890 0.02 1 615 62 62 VAL HA H 3.420 0.02 1 616 62 62 VAL HB H 2.140 0.02 1 617 62 62 VAL HG1 H 1.010 0.02 1 618 62 62 VAL HG2 H 0.840 0.02 1 619 62 62 VAL C C 176.500 0.3 1 620 62 62 VAL CA C 63.400 0.3 1 621 62 62 VAL CB C 29.000 0.3 1 622 62 62 VAL CG1 C 19.100 0.3 1 623 62 62 VAL CG2 C 18.300 0.3 1 624 62 62 VAL N N 121.500 0.3 1 625 63 63 LEU H H 8.130 0.02 1 626 63 63 LEU HA H 3.510 0.02 1 627 63 63 LEU HB2 H 1.370 0.02 2 628 63 63 LEU HB3 H 1.140 0.02 2 629 63 63 LEU HD1 H 0.170 0.02 1 630 63 63 LEU HD2 H -0.010 0.02 1 631 63 63 LEU HG H 1.060 0.02 1 632 63 63 LEU C C 177.000 0.3 1 633 63 63 LEU CA C 54.500 0.3 1 634 63 63 LEU CB C 38.300 0.3 1 635 63 63 LEU CD1 C 21.600 0.3 1 636 63 63 LEU CD2 C 20.900 0.3 1 637 63 63 LEU CG C 23.600 0.3 1 638 63 63 LEU N N 120.200 0.3 1 639 64 64 ALA H H 8.220 0.02 1 640 64 64 ALA HA H 3.980 0.02 1 641 64 64 ALA HB H 1.400 0.02 1 642 64 64 ALA C C 178.400 0.3 1 643 64 64 ALA CA C 52.500 0.3 1 644 64 64 ALA CB C 15.000 0.3 1 645 64 64 ALA N N 122.900 0.3 1 646 65 65 LYS H H 7.680 0.02 1 647 65 65 LYS HA H 3.990 0.02 1 648 65 65 LYS HB2 H 1.910 0.02 2 649 65 65 LYS HB3 H 1.870 0.02 2 650 65 65 LYS HD2 H 1.610 0.02 2 651 65 65 LYS HD3 H 1.460 0.02 2 652 65 65 LYS HE2 H 2.920 0.02 2 653 65 65 LYS HE3 H 2.920 0.02 2 654 65 65 LYS HG2 H 1.530 0.02 2 655 65 65 LYS HG3 H 1.450 0.02 2 656 65 65 LYS C C 175.300 0.3 1 657 65 65 LYS CA C 55.600 0.3 1 658 65 65 LYS CB C 29.300 0.3 1 659 65 65 LYS CD C 26.200 0.3 1 660 65 65 LYS CE C 39.200 0.3 1 661 65 65 LYS CG C 22.200 0.3 1 662 65 65 LYS N N 118.300 0.3 1 663 66 66 SER H H 7.530 0.02 1 664 66 66 SER HA H 4.250 0.02 1 665 66 66 SER HB2 H 3.840 0.02 2 666 66 66 SER HB3 H 3.840 0.02 2 667 66 66 SER C C 171.800 0.3 1 668 66 66 SER CA C 57.200 0.3 1 669 66 66 SER CB C 61.800 0.3 1 670 66 66 SER N N 113.600 0.3 1 671 67 67 GLY H H 7.590 0.02 1 672 67 67 GLY HA2 H 3.670 0.02 2 673 67 67 GLY HA3 H 3.970 0.02 2 674 67 67 GLY C C 171.000 0.3 1 675 67 67 GLY CA C 43.000 0.3 1 676 67 67 GLY N N 109.000 0.3 1 677 68 68 ALA H H 7.430 0.02 1 678 68 68 ALA HA H 3.980 0.02 1 679 68 68 ALA HB H 0.970 0.02 1 680 68 68 ALA C C 173.200 0.3 1 681 68 68 ALA CA C 49.200 0.3 1 682 68 68 ALA CB C 16.700 0.3 1 683 68 68 ALA N N 121.700 0.3 1 684 69 69 GLY H H 8.290 0.02 1 685 69 69 GLY HA2 H 4.250 0.02 2 686 69 69 GLY HA3 H 3.620 0.02 2 687 69 69 GLY C C 170.700 0.3 1 688 69 69 GLY CA C 41.900 0.3 1 689 69 69 GLY N N 107.400 0.3 1 690 70 70 VAL H H 7.260 0.02 1 691 70 70 VAL HA H 4.590 0.02 1 692 70 70 VAL HB H 1.400 0.02 1 693 70 70 VAL HG1 H 0.660 0.02 1 694 70 70 VAL HG2 H 0.060 0.02 1 695 70 70 VAL C C 169.300 0.3 1 696 70 70 VAL CA C 57.200 0.3 1 697 70 70 VAL CB C 33.500 0.3 1 698 70 70 VAL CG1 C 18.100 0.3 1 699 70 70 VAL CG2 C 17.400 0.3 1 700 70 70 VAL N N 120.700 0.3 1 701 71 71 LEU H H 8.880 0.02 1 702 71 71 LEU HA H 5.140 0.02 1 703 71 71 LEU HB2 H 1.450 0.02 2 704 71 71 LEU HB3 H 0.940 0.02 2 705 71 71 LEU HD1 H 0.540 0.02 1 706 71 71 LEU HD2 H 0.830 0.02 1 707 71 71 LEU HG H 1.240 0.02 1 708 71 71 LEU C C 170.300 0.3 1 709 71 71 LEU CA C 49.300 0.3 1 710 71 71 LEU CB C 42.000 0.3 1 711 71 71 LEU CD1 C 24.100 0.3 1 712 71 71 LEU CD2 C 20.400 0.3 1 713 71 71 LEU CG C 24.500 0.3 1 714 71 71 LEU N N 129.100 0.3 1 715 72 72 LEU H H 9.270 0.02 1 716 72 72 LEU HA H 4.990 0.02 1 717 72 72 LEU HB2 H 1.910 0.02 2 718 72 72 LEU HB3 H 1.190 0.02 2 719 72 72 LEU HD1 H 0.570 0.02 1 720 72 72 LEU HD2 H 0.530 0.02 1 721 72 72 LEU HG H 1.280 0.02 1 722 72 72 LEU C C 171.600 0.3 1 723 72 72 LEU CA C 49.800 0.3 1 724 72 72 LEU CB C 38.600 0.3 1 725 72 72 LEU CD1 C 23.400 0.3 1 726 72 72 LEU CD2 C 19.500 0.3 1 727 72 72 LEU CG C 23.700 0.3 1 728 72 72 LEU N N 126.000 0.3 1 729 73 73 THR H H 8.230 0.02 1 730 73 73 THR HA H 4.450 0.02 1 731 73 73 THR HB H 4.020 0.02 1 732 73 73 THR HG2 H 0.780 0.02 1 733 73 73 THR C C 170.200 0.3 1 734 73 73 THR CA C 56.600 0.3 1 735 73 73 THR CB C 65.700 0.3 1 736 73 73 THR CG2 C 14.400 0.3 1 737 73 73 THR N N 117.100 0.3 1 738 74 74 GLY H H 8.560 0.02 1 739 74 74 GLY HA2 H 4.250 0.02 2 740 74 74 GLY HA3 H 3.820 0.02 2 741 74 74 GLY C C 170.600 0.3 1 742 74 74 GLY CA C 43.100 0.3 1 743 74 74 GLY N N 108.500 0.3 1 744 75 75 TYR H H 8.490 0.02 1 745 75 75 TYR HA H 4.970 0.02 1 746 75 75 TYR HB2 H 2.960 0.02 2 747 75 75 TYR HB3 H 2.820 0.02 2 748 75 75 TYR HD1 H 6.970 0.02 3 749 75 75 TYR HD2 H 6.970 0.02 3 750 75 75 TYR HE1 H 6.720 0.02 3 751 75 75 TYR HE2 H 6.720 0.02 3 752 75 75 TYR C C 171.200 0.3 1 753 75 75 TYR CA C 54.600 0.3 1 754 75 75 TYR CB C 38.300 0.3 1 755 75 75 TYR CD1 C 131.100 0.3 1 756 75 75 TYR CD2 C 130.400 0.3 1 757 75 75 TYR CE1 C 115.600 0.3 1 758 75 75 TYR CE2 C 115.000 0.3 1 759 75 75 TYR CG C 127.500 0.3 1 760 75 75 TYR CZ C 154.600 0.3 1 761 75 75 TYR N N 123.100 0.3 1 762 76 76 VAL H H 7.840 0.02 1 763 76 76 VAL HB H 1.790 0.02 1 764 76 76 VAL HG1 H 0.750 0.02 1 765 76 76 VAL HG2 H 0.760 0.02 1 766 76 76 VAL C C 171.200 0.3 1 767 76 76 VAL CA C 57.800 0.3 1 768 76 76 VAL CB C 31.600 0.3 1 769 76 76 VAL CG1 C 18.000 0.3 1 770 76 76 VAL CG2 C 17.700 0.3 1 771 76 76 VAL N N 124.100 0.3 1 772 77 77 GLY H H 8.570 0.02 1 773 77 77 GLY HA2 H 3.930 0.02 2 774 77 77 GLY HA3 H 4.330 0.02 2 775 77 77 GLY C C 169.800 0.3 1 776 77 77 GLY CA C 42.100 0.3 1 777 77 77 GLY N N 113.700 0.3 1 778 78 78 PRO HA H 4.190 0.02 1 779 78 78 PRO HB2 H 2.350 0.02 2 780 78 78 PRO HB3 H 2.010 0.02 2 781 78 78 PRO HD2 H 3.860 0.02 2 782 78 78 PRO HD3 H 3.830 0.02 2 783 78 78 PRO HG2 H 2.170 0.02 2 784 78 78 PRO HG3 H 2.070 0.02 2 785 78 78 PRO C C 176.900 0.3 1 786 78 78 PRO CA C 63.500 0.3 1 787 78 78 PRO CB C 29.500 0.3 1 788 78 78 PRO CD C 46.900 0.3 1 789 78 78 PRO CG C 25.000 0.3 1 790 78 78 PRO N N 132.300 0.3 1 791 79 79 LYS HA H 4.130 0.02 1 792 79 79 LYS HB2 H 1.970 0.02 2 793 79 79 LYS HB3 H 1.770 0.02 2 794 79 79 LYS HD2 H 1.710 0.02 2 795 79 79 LYS HD3 H 1.710 0.02 2 796 79 79 LYS HE2 H 2.990 0.02 2 797 79 79 LYS HE3 H 2.990 0.02 2 798 79 79 LYS HG2 H 1.580 0.02 2 799 79 79 LYS HG3 H 1.440 0.02 2 800 79 79 LYS C C 177.100 0.3 1 801 79 79 LYS CA C 56.700 0.3 1 802 79 79 LYS CB C 28.800 0.3 1 803 79 79 LYS CD C 26.000 0.3 1 804 79 79 LYS CE C 39.200 0.3 1 805 79 79 LYS CG C 22.600 0.3 1 806 79 79 LYS N N 118.500 0.3 1 807 80 80 ALA H H 8.110 0.02 1 808 80 80 ALA HA H 3.860 0.02 1 809 80 80 ALA HB H 1.410 0.02 1 810 80 80 ALA C C 175.900 0.3 1 811 80 80 ALA CA C 52.200 0.3 1 812 80 80 ALA CB C 16.200 0.3 1 813 80 80 ALA N N 123.700 0.3 1 814 81 81 PHE H H 8.740 0.02 1 815 81 81 PHE HA H 3.520 0.02 1 816 81 81 PHE HB2 H 3.030 0.02 2 817 81 81 PHE HB3 H 2.870 0.02 2 818 81 81 PHE HD1 H 6.870 0.02 3 819 81 81 PHE HD2 H 6.870 0.02 3 820 81 81 PHE HE1 H 6.970 0.02 3 821 81 81 PHE HE2 H 6.970 0.02 3 822 81 81 PHE HZ H 6.790 0.02 1 823 81 81 PHE C C 174.600 0.3 1 824 81 81 PHE CA C 59.800 0.3 1 825 81 81 PHE CB C 36.500 0.3 1 826 81 81 PHE CD1 C 128.400 0.3 1 827 81 81 PHE CD2 C 129.000 0.3 1 828 81 81 PHE CE1 C 127.200 0.3 1 829 81 81 PHE CE2 C 128.000 0.3 1 830 81 81 PHE CG C 136.500 0.3 1 831 81 81 PHE CZ C 126.300 0.3 1 832 81 81 PHE N N 118.500 0.3 1 833 82 82 GLN H H 7.830 0.02 1 834 82 82 GLN HA H 3.910 0.02 1 835 82 82 GLN HB2 H 2.130 0.02 2 836 82 82 GLN HB3 H 2.130 0.02 2 837 82 82 GLN HE21 H 7.430 0.02 1 838 82 82 GLN HE22 H 6.780 0.02 1 839 82 82 GLN HG2 H 2.590 0.02 2 840 82 82 GLN HG3 H 2.470 0.02 2 841 82 82 GLN C C 175.800 0.3 1 842 82 82 GLN CA C 56.100 0.3 1 843 82 82 GLN CB C 25.300 0.3 1 844 82 82 GLN CD C 177.400 0.3 1 845 82 82 GLN CG C 30.900 0.3 1 846 82 82 GLN N N 116.700 0.3 1 847 82 82 GLN NE2 N 111.500 0.3 1 848 83 83 ALA H H 7.420 0.02 1 849 83 83 ALA HA H 3.980 0.02 1 850 83 83 ALA HB H 1.320 0.02 1 851 83 83 ALA C C 177.800 0.3 1 852 83 83 ALA CA C 52.100 0.3 1 853 83 83 ALA CB C 15.400 0.3 1 854 83 83 ALA N N 122.400 0.3 1 855 84 84 LEU H H 8.060 0.02 1 856 84 84 LEU HA H 3.630 0.02 1 857 84 84 LEU HB2 H 1.520 0.02 2 858 84 84 LEU HB3 H 0.850 0.02 2 859 84 84 LEU HD1 H 0.060 0.02 1 860 84 84 LEU HD2 H 0.510 0.02 1 861 84 84 LEU HG H 1.540 0.02 1 862 84 84 LEU C C 175.600 0.3 1 863 84 84 LEU CA C 55.400 0.3 1 864 84 84 LEU CB C 38.000 0.3 1 865 84 84 LEU CD1 C 22.900 0.3 1 866 84 84 LEU CD2 C 20.600 0.3 1 867 84 84 LEU CG C 23.300 0.3 1 868 84 84 LEU N N 120.400 0.3 1 869 85 85 GLN H H 8.140 0.02 1 870 85 85 GLN HA H 3.760 0.02 1 871 85 85 GLN HB2 H 1.830 0.02 2 872 85 85 GLN HB3 H 1.830 0.02 2 873 85 85 GLN HE21 H 6.950 0.02 1 874 85 85 GLN HE22 H 6.750 0.02 1 875 85 85 GLN HG2 H 2.070 0.02 2 876 85 85 GLN HG3 H 1.950 0.02 2 877 85 85 GLN C C 177.900 0.3 1 878 85 85 GLN CA C 56.300 0.3 1 879 85 85 GLN CB C 25.700 0.3 1 880 85 85 GLN CD C 177.400 0.3 1 881 85 85 GLN CG C 31.100 0.3 1 882 85 85 GLN N N 118.400 0.3 1 883 85 85 GLN NE2 N 111.900 0.3 1 884 86 86 ALA H H 8.040 0.02 1 885 86 86 ALA HA H 3.980 0.02 1 886 86 86 ALA HB H 1.410 0.02 1 887 86 86 ALA C C 175.900 0.3 1 888 86 86 ALA CA C 51.900 0.3 1 889 86 86 ALA CB C 14.900 0.3 1 890 86 86 ALA N N 123.100 0.3 1 891 87 87 ALA H H 7.140 0.02 1 892 87 87 ALA HA H 4.240 0.02 1 893 87 87 ALA HB H 1.340 0.02 1 894 87 87 ALA C C 174.200 0.3 1 895 87 87 ALA CA C 48.900 0.3 1 896 87 87 ALA CB C 16.200 0.3 1 897 87 87 ALA N N 118.300 0.3 1 898 88 88 GLY H H 7.710 0.02 1 899 88 88 GLY HA2 H 3.910 0.02 2 900 88 88 GLY HA3 H 3.590 0.02 2 901 88 88 GLY C C 171.200 0.3 1 902 88 88 GLY CA C 43.000 0.3 1 903 88 88 GLY N N 107.400 0.3 1 904 89 89 ILE H H 7.610 0.02 1 905 89 89 ILE HA H 3.710 0.02 1 906 89 89 ILE HB H 1.310 0.02 1 907 89 89 ILE HD1 H 0.530 0.02 1 908 89 89 ILE HG12 H 1.250 0.02 2 909 89 89 ILE HG13 H 0.880 0.02 2 910 89 89 ILE HG2 H 0.350 0.02 1 911 89 89 ILE C C 172.400 0.3 1 912 89 89 ILE CA C 58.100 0.3 1 913 89 89 ILE CB C 35.600 0.3 1 914 89 89 ILE CD1 C 10.700 0.3 1 915 89 89 ILE CG1 C 24.800 0.3 1 916 89 89 ILE CG2 C 14.300 0.3 1 917 89 89 ILE N N 122.200 0.3 1 918 90 90 LYS H H 7.630 0.02 1 919 90 90 LYS HA H 4.220 0.02 1 920 90 90 LYS HB2 H 1.910 0.02 2 921 90 90 LYS HB3 H 1.660 0.02 2 922 90 90 LYS HD2 H 1.610 0.02 2 923 90 90 LYS HD3 H 1.610 0.02 2 924 90 90 LYS HE2 H 2.940 0.02 2 925 90 90 LYS HE3 H 2.940 0.02 2 926 90 90 LYS HG2 H 1.580 0.02 2 927 90 90 LYS HG3 H 1.580 0.02 2 928 90 90 LYS C C 172.000 0.3 1 929 90 90 LYS CA C 52.800 0.3 1 930 90 90 LYS CB C 31.300 0.3 1 931 90 90 LYS CD C 26.100 0.3 1 932 90 90 LYS CE C 39.500 0.3 1 933 90 90 LYS CG C 22.100 0.3 1 934 90 90 LYS N N 127.100 0.3 1 935 91 91 VAL H H 8.520 0.02 1 936 91 91 VAL HA H 4.790 0.02 1 937 91 91 VAL HB H 1.850 0.02 1 938 91 91 VAL HG1 H 0.660 0.02 1 939 91 91 VAL HG2 H 0.470 0.02 1 940 91 91 VAL C C 171.700 0.3 1 941 91 91 VAL CA C 58.400 0.3 1 942 91 91 VAL CB C 32.400 0.3 1 943 91 91 VAL CG1 C 19.300 0.3 1 944 91 91 VAL CG2 C 18.700 0.3 1 945 91 91 VAL N N 121.700 0.3 1 946 92 92 GLY H H 9.470 0.02 1 947 92 92 GLY HA2 H 4.690 0.02 2 948 92 92 GLY HA3 H 3.050 0.02 2 949 92 92 GLY C C 168.600 0.3 1 950 92 92 GLY CA C 42.200 0.3 1 951 92 92 GLY N N 116.000 0.3 1 952 93 93 GLN H H 8.520 0.02 1 953 93 93 GLN HA H 4.700 0.02 1 954 93 93 GLN HB2 H 2.120 0.02 2 955 93 93 GLN HB3 H 1.790 0.02 2 956 93 93 GLN HE21 H 6.730 0.02 1 957 93 93 GLN HE22 H 6.640 0.02 1 958 93 93 GLN HG2 H 2.060 0.02 2 959 93 93 GLN HG3 H 1.890 0.02 2 960 93 93 GLN C C 171.900 0.3 1 961 93 93 GLN CA C 51.500 0.3 1 962 93 93 GLN CB C 29.800 0.3 1 963 93 93 GLN CD C 176.100 0.3 1 964 93 93 GLN CG C 32.500 0.3 1 965 93 93 GLN N N 121.800 0.3 1 966 93 93 GLN NE2 N 108.000 0.3 1 967 94 94 ASP H H 9.100 0.02 1 968 94 94 ASP HA H 4.580 0.02 1 969 94 94 ASP HB2 H 3.010 0.02 2 970 94 94 ASP HB3 H 2.920 0.02 2 971 94 94 ASP C C 174.600 0.3 1 972 94 94 ASP CA C 53.000 0.3 1 973 94 94 ASP CB C 36.300 0.3 1 974 94 94 ASP CG C 179.100 0.3 1 975 94 94 ASP N N 111.600 0.3 1 976 95 95 LEU H H 7.850 0.02 1 977 95 95 LEU HA H 4.360 0.02 1 978 95 95 LEU HB2 H 1.530 0.02 2 979 95 95 LEU HB3 H 1.360 0.02 2 980 95 95 LEU HD1 H 0.860 0.02 1 981 95 95 LEU HD2 H 0.810 0.02 1 982 95 95 LEU HG H 1.620 0.02 1 983 95 95 LEU C C 172.700 0.3 1 984 95 95 LEU CA C 51.500 0.3 1 985 95 95 LEU CB C 37.500 0.3 1 986 95 95 LEU CD1 C 25.300 0.3 1 987 95 95 LEU CD2 C 20.700 0.3 1 988 95 95 LEU CG C 23.300 0.3 1 989 95 95 LEU N N 119.200 0.3 1 990 96 96 GLU H H 7.990 0.02 1 991 96 96 GLU HA H 3.820 0.02 1 992 96 96 GLU HB2 H 1.940 0.02 2 993 96 96 GLU HB3 H 1.940 0.02 2 994 96 96 GLU HG2 H 2.210 0.02 2 995 96 96 GLU HG3 H 2.160 0.02 2 996 96 96 GLU C C 174.200 0.3 1 997 96 96 GLU CA C 54.700 0.3 1 998 96 96 GLU CB C 27.000 0.3 1 999 96 96 GLU CD C 180.700 0.3 1 1000 96 96 GLU CG C 32.800 0.3 1 1001 96 96 GLU N N 116.400 0.3 1 1002 97 97 GLY H H 9.630 0.02 1 1003 97 97 GLY HA2 H 4.100 0.02 2 1004 97 97 GLY HA3 H 3.510 0.02 2 1005 97 97 GLY C C 170.800 0.3 1 1006 97 97 GLY CA C 42.500 0.3 1 1007 97 97 GLY N N 112.400 0.3 1 1008 98 98 LEU H H 7.060 0.02 1 1009 98 98 LEU HA H 4.600 0.02 1 1010 98 98 LEU HB2 H 1.750 0.02 2 1011 98 98 LEU HB3 H 1.670 0.02 2 1012 98 98 LEU HD1 H 0.700 0.02 1 1013 98 98 LEU HD2 H 0.690 0.02 1 1014 98 98 LEU HG H 1.560 0.02 1 1015 98 98 LEU C C 173.900 0.3 1 1016 98 98 LEU CA C 51.000 0.3 1 1017 98 98 LEU CB C 40.500 0.3 1 1018 98 98 LEU CD1 C 22.800 0.3 1 1019 98 98 LEU CD2 C 20.000 0.3 1 1020 98 98 LEU CG C 23.600 0.3 1 1021 98 98 LEU N N 120.000 0.3 1 1022 99 99 THR H H 8.340 0.02 1 1023 99 99 THR HA H 4.910 0.02 1 1024 99 99 THR HB H 4.560 0.02 1 1025 99 99 THR HG2 H 1.120 0.02 1 1026 99 99 THR C C 173.200 0.3 1 1027 99 99 THR CA C 57.900 0.3 1 1028 99 99 THR CB C 68.600 0.3 1 1029 99 99 THR CG2 C 19.200 0.3 1 1030 99 99 THR N N 109.400 0.3 1 1031 100 100 VAL H H 8.830 0.02 1 1032 100 100 VAL HA H 3.340 0.02 1 1033 100 100 VAL HB H 2.290 0.02 1 1034 100 100 VAL HG1 H 0.900 0.02 1 1035 100 100 VAL HG2 H 0.800 0.02 1 1036 100 100 VAL C C 175.100 0.3 1 1037 100 100 VAL CA C 64.900 0.3 1 1038 100 100 VAL CB C 28.100 0.3 1 1039 100 100 VAL CG1 C 18.300 0.3 1 1040 100 100 VAL CG2 C 17.900 0.3 1 1041 100 100 VAL N N 122.200 0.3 1 1042 101 101 ARG H H 8.620 0.02 1 1043 101 101 ARG HA H 3.480 0.02 1 1044 101 101 ARG HB2 H 1.960 0.02 2 1045 101 101 ARG HB3 H 1.580 0.02 2 1046 101 101 ARG HD2 H 3.360 0.02 2 1047 101 101 ARG HD3 H 3.360 0.02 2 1048 101 101 ARG HG2 H 1.430 0.02 2 1049 101 101 ARG HG3 H 1.430 0.02 2 1050 101 101 ARG C C 175.500 0.3 1 1051 101 101 ARG CA C 57.500 0.3 1 1052 101 101 ARG CB C 28.500 0.3 1 1053 101 101 ARG CD C 40.200 0.3 1 1054 101 101 ARG CG C 24.200 0.3 1 1055 101 101 ARG N N 117.600 0.3 1 1056 102 102 GLN H H 7.750 0.02 1 1057 102 102 GLN HA H 3.920 0.02 1 1058 102 102 GLN HB2 H 1.830 0.02 2 1059 102 102 GLN HB3 H 1.830 0.02 2 1060 102 102 GLN HE21 H 7.340 0.02 1 1061 102 102 GLN HE22 H 6.710 0.02 1 1062 102 102 GLN HG2 H 2.300 0.02 2 1063 102 102 GLN HG3 H 2.300 0.02 2 1064 102 102 GLN C C 176.400 0.3 1 1065 102 102 GLN CA C 55.600 0.3 1 1066 102 102 GLN CB C 26.400 0.3 1 1067 102 102 GLN CD C 177.300 0.3 1 1068 102 102 GLN CG C 31.200 0.3 1 1069 102 102 GLN N N 116.800 0.3 1 1070 102 102 GLN NE2 N 110.100 0.3 1 1071 103 103 ALA H H 8.760 0.02 1 1072 103 103 ALA HA H 3.780 0.02 1 1073 103 103 ALA HB H 1.330 0.02 1 1074 103 103 ALA C C 175.600 0.3 1 1075 103 103 ALA CA C 52.900 0.3 1 1076 103 103 ALA CB C 14.900 0.3 1 1077 103 103 ALA N N 123.700 0.3 1 1078 104 104 VAL H H 8.240 0.02 1 1079 104 104 VAL HA H 3.240 0.02 1 1080 104 104 VAL HB H 2.100 0.02 1 1081 104 104 VAL HG1 H 0.880 0.02 1 1082 104 104 VAL HG2 H 0.800 0.02 1 1083 104 104 VAL C C 174.900 0.3 1 1084 104 104 VAL CA C 64.500 0.3 1 1085 104 104 VAL CB C 28.700 0.3 1 1086 104 104 VAL CG1 C 20.400 0.3 1 1087 104 104 VAL CG2 C 18.200 0.3 1 1088 104 104 VAL N N 116.800 0.3 1 1089 105 105 GLN H H 8.400 0.02 1 1090 105 105 GLN HA H 3.700 0.02 1 1091 105 105 GLN HB2 H 2.260 0.02 2 1092 105 105 GLN HB3 H 2.020 0.02 2 1093 105 105 GLN HE21 H 7.680 0.02 1 1094 105 105 GLN HE22 H 6.750 0.02 1 1095 105 105 GLN HG2 H 2.380 0.02 2 1096 105 105 GLN HG3 H 1.900 0.02 2 1097 105 105 GLN C C 175.000 0.3 1 1098 105 105 GLN CA C 56.200 0.3 1 1099 105 105 GLN CB C 25.700 0.3 1 1100 105 105 GLN CD C 177.400 0.3 1 1101 105 105 GLN CG C 30.800 0.3 1 1102 105 105 GLN N N 119.000 0.3 1 1103 105 105 GLN NE2 N 115.300 0.3 1 1104 106 106 ARG H H 8.270 0.02 1 1105 106 106 ARG HA H 3.980 0.02 1 1106 106 106 ARG HB2 H 1.910 0.02 2 1107 106 106 ARG HB3 H 1.840 0.02 2 1108 106 106 ARG HD2 H 3.010 0.02 2 1109 106 106 ARG HD3 H 2.960 0.02 2 1110 106 106 ARG HG2 H 1.800 0.02 2 1111 106 106 ARG HG3 H 1.600 0.02 2 1112 106 106 ARG C C 176.000 0.3 1 1113 106 106 ARG CA C 56.900 0.3 1 1114 106 106 ARG CB C 27.000 0.3 1 1115 106 106 ARG CD C 40.600 0.3 1 1116 106 106 ARG CG C 24.700 0.3 1 1117 106 106 ARG N N 118.200 0.3 1 1118 107 107 PHE H H 7.990 0.02 1 1119 107 107 PHE HA H 4.180 0.02 1 1120 107 107 PHE HB2 H 3.330 0.02 2 1121 107 107 PHE HB3 H 3.010 0.02 2 1122 107 107 PHE HD1 H 7.040 0.02 3 1123 107 107 PHE HD2 H 7.040 0.02 3 1124 107 107 PHE C C 177.100 0.3 1 1125 107 107 PHE CA C 58.100 0.3 1 1126 107 107 PHE CB C 36.600 0.3 1 1127 107 107 PHE CD1 C 128.800 0.3 1 1128 107 107 PHE CD2 C 128.800 0.3 1 1129 107 107 PHE CE1 C 125.700 0.3 1 1130 107 107 PHE CE2 C 126.000 0.3 1 1131 107 107 PHE CG C 134.000 0.3 1 1132 107 107 PHE CZ C 125.400 0.3 1 1133 107 107 PHE N N 119.900 0.3 1 1134 108 108 LEU H H 8.910 0.02 1 1135 108 108 LEU HA H 3.620 0.02 1 1136 108 108 LEU HB2 H 1.920 0.02 2 1137 108 108 LEU HB3 H 1.370 0.02 2 1138 108 108 LEU HD1 H 0.830 0.02 1 1139 108 108 LEU HD2 H 0.870 0.02 1 1140 108 108 LEU HG H 1.970 0.02 1 1141 108 108 LEU C C 175.800 0.3 1 1142 108 108 LEU CA C 54.800 0.3 1 1143 108 108 LEU CB C 38.200 0.3 1 1144 108 108 LEU CD1 C 23.000 0.3 1 1145 108 108 LEU CD2 C 19.100 0.3 1 1146 108 108 LEU CG C 23.400 0.3 1 1147 108 108 LEU N N 124.800 0.3 1 1148 109 109 ASP H H 8.060 0.02 1 1149 109 109 ASP HA H 4.570 0.02 1 1150 109 109 ASP HB2 H 2.780 0.02 2 1151 109 109 ASP HB3 H 2.660 0.02 2 1152 109 109 ASP C C 174.000 0.3 1 1153 109 109 ASP CA C 51.900 0.3 1 1154 109 109 ASP CB C 38.100 0.3 1 1155 109 109 ASP CG C 176.800 0.3 1 1156 109 109 ASP N N 117.800 0.3 1 1157 110 110 GLY H H 7.620 0.02 1 1158 110 110 GLY HA2 H 3.700 0.02 2 1159 110 110 GLY HA3 H 3.920 0.02 2 1160 110 110 GLY C C 173.500 0.3 1 1161 110 110 GLY CA C 43.600 0.3 1 1162 110 110 GLY N N 108.000 0.3 1 1163 111 111 GLN H H 7.830 0.02 1 1164 111 111 GLN HA H 4.250 0.02 1 1165 111 111 GLN HB2 H 2.390 0.02 2 1166 111 111 GLN HB3 H 1.670 0.02 1 1167 111 111 GLN HE21 H 7.320 0.02 1 1168 111 111 GLN HE22 H 6.690 0.02 1 1169 111 111 GLN HG2 H 2.200 0.02 2 1170 111 111 GLN HG3 H 2.200 0.02 2 1171 111 111 GLN C C 172.500 0.3 1 1172 111 111 GLN CA C 52.400 0.3 1 1173 111 111 GLN CB C 26.500 0.3 1 1174 111 111 GLN CD C 177.100 0.3 1 1175 111 111 GLN CG C 30.800 0.3 1 1176 111 111 GLN N N 115.700 0.3 1 1177 111 111 GLN NE2 N 112.000 0.3 1 1178 112 112 VAL H H 8.240 0.02 1 1179 112 112 VAL HA H 4.540 0.02 1 1180 112 112 VAL HB H 2.220 0.02 1 1181 112 112 VAL HG1 H 1.040 0.02 1 1182 112 112 VAL HG2 H 0.880 0.02 1 1183 112 112 VAL C C 170.200 0.3 1 1184 112 112 VAL CA C 56.500 0.3 1 1185 112 112 VAL CB C 31.600 0.3 1 1186 112 112 VAL CG1 C 18.300 0.3 1 1187 112 112 VAL CG2 C 18.000 0.3 1 1188 112 112 VAL N N 121.600 0.3 1 1189 113 113 PRO HA H 4.440 0.02 1 1190 113 113 PRO HB2 H 2.230 0.02 2 1191 113 113 PRO HB3 H 1.870 0.02 2 1192 113 113 PRO HD2 H 3.910 0.02 2 1193 113 113 PRO HD3 H 3.780 0.02 2 1194 113 113 PRO HG2 H 2.090 0.02 2 1195 113 113 PRO HG3 H 1.960 0.02 2 1196 113 113 PRO C C 173.900 0.3 1 1197 113 113 PRO CA C 59.600 0.3 1 1198 113 113 PRO CB C 28.900 0.3 1 1199 113 113 PRO CD C 48.400 0.3 1 1200 113 113 PRO CG C 24.200 0.3 1 1201 113 113 PRO N N 141.000 0.3 1 1202 114 114 MET H H 8.490 0.02 1 1203 114 114 MET HA H 4.870 0.02 1 1204 114 114 MET HB2 H 2.070 0.02 2 1205 114 114 MET HB3 H 1.920 0.02 2 1206 114 114 MET HG2 H 2.780 0.02 2 1207 114 114 MET HG3 H 2.720 0.02 2 1208 114 114 MET C C 174.300 0.3 1 1209 114 114 MET CA C 51.000 0.3 1 1210 114 114 MET CB C 31.400 0.3 1 1211 114 114 MET CE C 16.200 0.3 1 1212 114 114 MET CG C 29.300 0.3 1 1213 114 114 MET N N 121.700 0.3 1 1214 115 115 ALA H H 9.090 0.02 1 1215 115 115 ALA HA H 4.250 0.02 1 1216 115 115 ALA HB H 1.400 0.02 1 1217 115 115 ALA C C 174.700 0.3 1 1218 115 115 ALA CA C 49.700 0.3 1 1219 115 115 ALA CB C 17.200 0.3 1 1220 115 115 ALA N N 127.300 0.3 1 1221 116 116 ALA H H 8.580 0.02 1 1222 116 116 ALA HA H 4.400 0.02 1 1223 116 116 ALA HB H 1.340 0.02 1 1224 116 116 ALA C C 174.400 0.3 1 1225 116 116 ALA CA C 49.200 0.3 1 1226 116 116 ALA CB C 17.000 0.3 1 1227 116 116 ALA N N 123.700 0.3 1 1228 117 117 GLY H H 7.510 0.02 1 1229 117 117 GLY HA2 H 3.560 0.02 2 1230 117 117 GLY HA3 H 3.190 0.02 2 1231 117 117 GLY C C 167.400 0.3 1 1232 117 117 GLY CA C 41.400 0.3 1 1233 117 117 GLY N N 106.800 0.3 1 1234 118 118 PRO HA H 4.130 0.02 1 1235 118 118 PRO HB2 H 2.040 0.02 2 1236 118 118 PRO HB3 H 1.990 0.02 2 1237 118 118 PRO HD2 H 3.390 0.02 2 1238 118 118 PRO HD3 H 3.060 0.02 2 1239 118 118 PRO HG2 H 1.900 0.02 2 1240 118 118 PRO HG3 H 1.850 0.02 2 1241 118 118 PRO C C 173.500 0.3 1 1242 118 118 PRO CA C 60.000 0.3 1 1243 118 118 PRO CB C 29.700 0.3 1 1244 118 118 PRO CD C 46.400 0.3 1 1245 118 118 PRO CG C 23.900 0.3 1 1246 118 118 PRO N N 131.900 0.3 1 1247 119 119 ASN H H 8.450 0.02 1 1248 119 119 ASN HA H 4.640 0.02 1 1249 119 119 ASN HB2 H 2.820 0.02 2 1250 119 119 ASN HB3 H 2.770 0.02 2 1251 119 119 ASN HD21 H 7.430 0.02 1 1252 119 119 ASN HD22 H 7.010 0.02 1 1253 119 119 ASN C C 171.400 0.3 1 1254 119 119 ASN CA C 50.300 0.3 1 1255 119 119 ASN CB C 35.800 0.3 1 1256 119 119 ASN CG C 174.500 0.3 1 1257 119 119 ASN N N 119.000 0.3 1 1258 119 119 ASN ND2 N 112.600 0.3 1 1259 120 120 LYS H H 7.690 0.02 1 1260 120 120 LYS HA H 4.030 0.02 1 1261 120 120 LYS HB2 H 1.730 0.02 2 1262 120 120 LYS HB3 H 1.600 0.02 2 1263 120 120 LYS HD2 H 1.590 0.02 2 1264 120 120 LYS HD3 H 1.320 0.02 2 1265 120 120 LYS HE2 H 2.880 0.02 2 1266 120 120 LYS HE3 H 2.880 0.02 2 1267 120 120 LYS HG2 H 1.320 0.02 2 1268 120 120 LYS HG3 H 1.320 0.02 2 1269 120 120 LYS C C 178.000 0.3 1 1270 120 120 LYS CA C 54.700 0.3 1 1271 120 120 LYS CB C 31.200 0.3 1 1272 120 120 LYS CD C 26.300 0.3 1 1273 120 120 LYS CE C 39.200 0.3 1 1274 120 120 LYS CG C 21.900 0.3 1 1275 120 120 LYS N N 126.200 0.3 1 stop_ save_