data_16680 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human stem cell transcription factor Nanog ; _BMRB_accession_number 16680 _BMRB_flat_file_name bmr16680.str _Entry_type original _Submission_date 2010-01-15 _Accession_date 2010-01-15 _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 Sahu S. C. . 2 Markley J. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 577 "13C chemical shifts" 396 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of human stem cell transcription factor Nanog' _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 Sahu S. C. . 2 Markley J. L. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Nanog _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nanog $Nanog stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nanog _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nanog _Molecular_mass 10068.668 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; SKQPTSAENSVAKKEDKVPV KKQKTRTVFSSTQLCVLNDR FQRQKYLSLQQMQELSNILN LSYKQVKTWFQNQRMKSKRW QKNN ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 GLN 4 PRO 5 THR 6 SER 7 ALA 8 GLU 9 ASN 10 SER 11 VAL 12 ALA 13 LYS 14 LYS 15 GLU 16 ASP 17 LYS 18 VAL 19 PRO 20 VAL 21 LYS 22 LYS 23 GLN 24 LYS 25 THR 26 ARG 27 THR 28 VAL 29 PHE 30 SER 31 SER 32 THR 33 GLN 34 LEU 35 CYS 36 VAL 37 LEU 38 ASN 39 ASP 40 ARG 41 PHE 42 GLN 43 ARG 44 GLN 45 LYS 46 TYR 47 LEU 48 SER 49 LEU 50 GLN 51 GLN 52 MET 53 GLN 54 GLU 55 LEU 56 SER 57 ASN 58 ILE 59 LEU 60 ASN 61 LEU 62 SER 63 TYR 64 LYS 65 GLN 66 VAL 67 LYS 68 THR 69 TRP 70 PHE 71 GLN 72 ASN 73 GLN 74 ARG 75 MET 76 LYS 77 SER 78 LYS 79 ARG 80 TRP 81 GLN 82 LYS 83 ASN 84 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2KT0 "Solution Structure Of Human Stem Cell Transcription Factor Nanog Homeodomain Fragment" 100.00 84 100.00 100.00 5.81e-51 PDB 4RBO "Crystal Structure Of A Nanog Homeobox (nanog) From Homo Sapiens At 3.30 A Resolution" 76.19 70 100.00 100.00 3.16e-35 DBJ BAB14151 "unnamed protein product [Homo sapiens]" 100.00 305 98.81 98.81 2.95e-48 DBJ BAC76999 "homeobox transcription factor Nanog [Homo sapiens]" 100.00 305 98.81 98.81 2.95e-48 DBJ BAF83585 "unnamed protein product [Homo sapiens]" 100.00 305 97.62 97.62 3.65e-47 GB AAI60187 "Nanog homeobox [synthetic construct]" 100.00 305 97.62 97.62 3.28e-47 GB AAP49529 "NANOG [Homo sapiens]" 100.00 305 97.62 97.62 3.28e-47 GB AAT81526 "homeobox transcription factor Nanog-delta 48 [Homo sapiens]" 100.00 289 97.62 97.62 2.78e-47 GB ABA27089 "homeobox transcription factor NANOG [Pan troglodytes]" 100.00 305 97.62 97.62 1.41e-47 GB ABZ92376 "Nanog homeobox [synthetic construct]" 100.00 305 98.81 98.81 2.83e-48 REF NP_001065295 "homeobox protein NANOG [Pan troglodytes]" 100.00 305 97.62 97.62 1.41e-47 REF NP_001284627 "homeobox protein NANOG isoform 2 [Homo sapiens]" 100.00 289 97.62 97.62 2.78e-47 REF NP_079141 "homeobox protein NANOG isoform 1 [Homo sapiens]" 100.00 305 97.62 97.62 3.28e-47 REF XP_003811843 "PREDICTED: homeobox protein NANOG [Pan paniscus]" 100.00 305 97.62 97.62 1.52e-47 REF XP_011519152 "PREDICTED: homeobox protein NANOG isoform X1 [Homo sapiens]" 100.00 304 97.62 97.62 3.31e-47 SP Q3LTE0 "RecName: Full=Homeobox protein NANOG; AltName: Full=Homeobox transcription factor Nanog" 100.00 305 97.62 97.62 1.41e-47 SP Q6NSW7 "RecName: Full=Putative homeobox protein NANOGP8" 100.00 305 98.81 98.81 2.83e-48 SP Q9H9S0 "RecName: Full=Homeobox protein NANOG; AltName: Full=Homeobox transcription factor Nanog; Short=hNanog" 100.00 305 97.62 97.62 3.28e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nanog Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Nanog 'recombinant technology' . Escherichia coli . pVP68K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM nanog U-15N/13C, 10 mM MOPS, 5 mM Dithiothreitol, 250 mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nanog 0.7 mM '[U-95% 13C; U-90% 15N]' MOPS 10 mM 'natural abundance' Dithiothreitol 5 mM 'natural abundance' NaCl 250 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Nanog _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 SER H H 8.290 0.020 1 2 1 1 SER HA H 4.510 0.020 1 3 1 1 SER HB2 H 4.014 0.020 2 4 1 1 SER HB3 H 3.984 0.020 2 5 1 1 SER CA C 56.984 0.400 1 6 1 1 SER CB C 63.800 0.400 1 7 2 2 LYS H H 8.349 0.020 1 8 2 2 LYS HA H 4.370 0.020 1 9 2 2 LYS HB2 H 1.787 0.020 2 10 2 2 LYS HB3 H 1.780 0.020 2 11 2 2 LYS HD2 H 1.580 0.020 2 12 2 2 LYS HD3 H 1.571 0.020 2 13 2 2 LYS HE2 H 2.989 0.020 2 14 2 2 LYS HE3 H 2.989 0.020 2 15 2 2 LYS HG2 H 1.381 0.020 2 16 2 2 LYS HG3 H 1.370 0.020 2 17 2 2 LYS C C 176.460 0.400 1 18 2 2 LYS CA C 56.175 0.400 1 19 2 2 LYS CB C 33.119 0.400 1 20 2 2 LYS CD C 28.780 0.400 1 21 2 2 LYS CE C 41.780 0.400 1 22 2 2 LYS CG C 24.910 0.400 1 23 2 2 LYS N N 121.160 0.400 1 24 3 3 GLN H H 8.344 0.020 1 25 3 3 GLN HA H 4.268 0.020 1 26 3 3 GLN HB2 H 2.049 0.020 2 27 3 3 GLN HB3 H 2.040 0.020 2 28 3 3 GLN HE21 H 7.546 0.020 2 29 3 3 GLN HE22 H 7.092 0.020 2 30 3 3 GLN HG2 H 2.320 0.020 2 31 3 3 GLN HG3 H 2.327 0.020 2 32 3 3 GLN C C 176.390 0.400 1 33 3 3 GLN CA C 52.477 0.400 1 34 3 3 GLN CB C 30.402 0.400 1 35 3 3 GLN CG C 33.720 0.400 1 36 3 3 GLN N N 123.409 0.400 1 37 4 4 PRO HA H 4.454 0.020 1 38 4 4 PRO HB2 H 2.294 0.020 2 39 4 4 PRO HB3 H 1.959 0.020 2 40 4 4 PRO HD2 H 3.872 0.020 2 41 4 4 PRO HD3 H 3.687 0.020 2 42 4 4 PRO HG2 H 2.018 0.020 2 43 4 4 PRO HG3 H 1.844 0.020 2 44 4 4 PRO C C 177.117 0.400 1 45 4 4 PRO CA C 63.193 0.400 1 46 4 4 PRO CB C 32.140 0.400 1 47 4 4 PRO CD C 50.898 0.400 1 48 4 4 PRO CG C 27.763 0.400 1 49 5 5 THR H H 8.319 0.020 1 50 5 5 THR HA H 4.384 0.020 1 51 5 5 THR HB H 4.217 0.020 1 52 5 5 THR HG2 H 0.976 0.020 1 53 5 5 THR C C 174.715 0.400 1 54 5 5 THR CA C 59.991 0.400 1 55 5 5 THR CB C 70.000 0.400 1 56 5 5 THR CG2 C 21.440 0.400 1 57 5 5 THR N N 114.433 0.400 1 58 6 6 SER H H 8.348 0.020 1 59 6 6 SER HA H 4.455 0.020 1 60 6 6 SER HB2 H 3.878 0.020 2 61 6 6 SER HB3 H 3.870 0.020 2 62 6 6 SER C C 174.505 0.400 1 63 6 6 SER CA C 58.386 0.400 1 64 6 6 SER CB C 63.825 0.400 1 65 6 6 SER N N 117.837 0.400 1 66 7 7 ALA H H 8.409 0.020 1 67 7 7 ALA HA H 4.315 0.020 1 68 7 7 ALA HB H 1.392 0.020 1 69 7 7 ALA C C 178.050 0.400 1 70 7 7 ALA CA C 52.436 0.400 1 71 7 7 ALA CB C 19.200 0.400 1 72 7 7 ALA N N 125.872 0.400 1 73 8 8 GLU H H 8.348 0.020 1 74 8 8 GLU HA H 4.235 0.020 1 75 8 8 GLU HB2 H 1.987 0.020 2 76 8 8 GLU HB3 H 1.995 0.020 2 77 8 8 GLU HG2 H 2.183 0.020 2 78 8 8 GLU HG3 H 2.172 0.020 2 79 8 8 GLU C C 176.510 0.400 1 80 8 8 GLU CA C 56.408 0.400 1 81 8 8 GLU CB C 30.100 0.400 1 82 8 8 GLU CG C 33.573 0.400 1 83 8 8 GLU N N 119.470 0.400 1 84 9 9 ASN H H 8.364 0.020 1 85 9 9 ASN HA H 4.730 0.020 1 86 9 9 ASN HB2 H 2.797 0.020 2 87 9 9 ASN HB3 H 2.780 0.020 2 88 9 9 ASN HD21 H 7.270 0.020 2 89 9 9 ASN HD22 H 7.200 0.020 2 90 9 9 ASN C C 175.265 0.400 1 91 9 9 ASN CA C 53.025 0.400 1 92 9 9 ASN CB C 38.925 0.400 1 93 9 9 ASN N N 119.205 0.400 1 94 10 10 SER H H 8.199 0.020 1 95 10 10 SER HA H 4.459 0.020 1 96 10 10 SER HB2 H 3.882 0.020 2 97 10 10 SER HB3 H 3.870 0.020 2 98 10 10 SER C C 174.560 0.400 1 99 10 10 SER CA C 58.540 0.400 1 100 10 10 SER CB C 63.447 0.400 1 101 10 10 SER N N 116.171 0.400 1 102 11 11 VAL H H 8.051 0.020 1 103 11 11 VAL HA H 4.134 0.020 1 104 11 11 VAL HB H 2.093 0.020 1 105 11 11 VAL HG1 H 0.905 0.020 2 106 11 11 VAL HG2 H 0.891 0.020 2 107 11 11 VAL C C 175.883 0.400 1 108 11 11 VAL CA C 62.593 0.400 1 109 11 11 VAL CB C 29.556 0.400 1 110 11 11 VAL CG1 C 24.457 0.400 1 111 11 11 VAL CG2 C 24.679 0.400 1 112 11 11 VAL N N 121.455 0.400 1 113 12 12 ALA H H 8.260 0.020 1 114 12 12 ALA HA H 4.303 0.020 1 115 12 12 ALA HB H 1.372 0.020 1 116 12 12 ALA C C 177.552 0.400 1 117 12 12 ALA CA C 52.500 0.400 1 118 12 12 ALA CB C 19.200 0.400 1 119 12 12 ALA N N 127.487 0.400 1 120 13 13 LYS H H 8.261 0.020 1 121 13 13 LYS HA H 4.294 0.020 1 122 13 13 LYS HB2 H 1.766 0.020 2 123 13 13 LYS HB3 H 1.796 0.020 2 124 13 13 LYS HD2 H 1.699 0.020 2 125 13 13 LYS HD3 H 1.692 0.020 2 126 13 13 LYS HE2 H 2.994 0.020 2 127 13 13 LYS HE3 H 2.995 0.020 2 128 13 13 LYS HG2 H 1.379 0.020 2 129 13 13 LYS HG3 H 1.370 0.020 2 130 13 13 LYS C C 176.545 0.400 1 131 13 13 LYS CA C 56.861 0.400 1 132 13 13 LYS CB C 33.101 0.400 1 133 13 13 LYS CD C 28.792 0.400 1 134 13 13 LYS CE C 41.780 0.400 1 135 13 13 LYS CG C 24.910 0.400 1 136 13 13 LYS N N 121.230 0.400 1 137 14 14 LYS H H 8.392 0.020 1 138 14 14 LYS HA H 4.283 0.020 1 139 14 14 LYS HB2 H 1.788 0.020 2 140 14 14 LYS HB3 H 1.780 0.020 2 141 14 14 LYS HD2 H 1.692 0.020 2 142 14 14 LYS HD3 H 1.685 0.020 2 143 14 14 LYS HE2 H 2.963 0.020 2 144 14 14 LYS HE3 H 2.930 0.020 2 145 14 14 LYS HG2 H 1.380 0.020 2 146 14 14 LYS HG3 H 1.370 0.020 2 147 14 14 LYS C C 176.558 0.400 1 148 14 14 LYS CA C 56.507 0.400 1 149 14 14 LYS CB C 33.000 0.400 1 150 14 14 LYS CD C 28.780 0.400 1 151 14 14 LYS CE C 42.652 0.400 1 152 14 14 LYS CG C 24.910 0.400 1 153 14 14 LYS N N 123.706 0.400 1 154 15 15 GLU H H 8.539 0.020 1 155 15 15 GLU HA H 4.290 0.020 1 156 15 15 GLU HB2 H 2.045 0.020 2 157 15 15 GLU HB3 H 1.905 0.020 2 158 15 15 GLU HG2 H 2.203 0.020 2 159 15 15 GLU HG3 H 2.244 0.020 2 160 15 15 GLU C C 176.021 0.400 1 161 15 15 GLU CA C 56.196 0.400 1 162 15 15 GLU CB C 30.400 0.400 1 163 15 15 GLU CG C 36.010 0.400 1 164 15 15 GLU N N 122.355 0.400 1 165 16 16 ASP H H 8.361 0.020 1 166 16 16 ASP HA H 4.595 0.020 1 167 16 16 ASP HB2 H 2.593 0.020 2 168 16 16 ASP HB3 H 2.666 0.020 2 169 16 16 ASP C C 176.021 0.400 1 170 16 16 ASP CA C 54.300 0.400 1 171 16 16 ASP CB C 41.200 0.400 1 172 16 16 ASP N N 122.265 0.400 1 173 17 17 LYS H H 8.230 0.020 1 174 17 17 LYS HA H 4.469 0.020 1 175 17 17 LYS HB2 H 2.291 0.020 2 176 17 17 LYS HB3 H 1.855 0.020 2 177 17 17 LYS HD2 H 1.612 0.020 2 178 17 17 LYS HD3 H 1.612 0.020 2 179 17 17 LYS HE2 H 2.930 0.020 2 180 17 17 LYS HE3 H 2.930 0.020 2 181 17 17 LYS HG2 H 1.380 0.020 2 182 17 17 LYS HG3 H 1.370 0.020 2 183 17 17 LYS C C 176.823 0.400 1 184 17 17 LYS CA C 56.200 0.400 1 185 17 17 LYS CB C 32.119 0.400 1 186 17 17 LYS CD C 27.046 0.400 1 187 17 17 LYS CE C 41.780 0.400 1 188 17 17 LYS CG C 24.910 0.400 1 189 17 17 LYS N N 121.293 0.400 1 190 18 18 VAL H H 8.175 0.020 1 191 18 18 VAL HA H 4.160 0.020 1 192 18 18 VAL HB H 2.063 0.020 1 193 18 18 VAL HG1 H 0.944 0.020 2 194 18 18 VAL HG2 H 0.922 0.020 2 195 18 18 VAL C C 176.303 0.400 1 196 18 18 VAL CA C 62.211 0.400 1 197 18 18 VAL CB C 32.723 0.400 1 198 18 18 VAL CG1 C 21.084 0.400 1 199 18 18 VAL CG2 C 21.310 0.400 1 200 18 18 VAL N N 121.140 0.400 1 201 19 19 PRO HA H 4.365 0.020 1 202 19 19 PRO HB2 H 1.930 0.020 2 203 19 19 PRO HB3 H 1.759 0.020 2 204 19 19 PRO HD2 H 3.887 0.020 2 205 19 19 PRO HD3 H 3.685 0.020 2 206 19 19 PRO HG2 H 1.930 0.020 2 207 19 19 PRO HG3 H 1.920 0.020 2 208 19 19 PRO C C 176.331 0.400 1 209 19 19 PRO CA C 62.069 0.400 1 210 19 19 PRO CB C 32.163 0.400 1 211 19 19 PRO CD C 51.261 0.400 1 212 19 19 PRO CG C 27.544 0.400 1 213 20 20 VAL H H 8.159 0.020 1 214 20 20 VAL HA H 4.025 0.020 1 215 20 20 VAL HB H 2.042 0.020 1 216 20 20 VAL HG1 H 0.948 0.020 2 217 20 20 VAL HG2 H 0.974 0.020 2 218 20 20 VAL C C 174.484 0.400 1 219 20 20 VAL CA C 62.493 0.400 1 220 20 20 VAL CB C 32.705 0.400 1 221 20 20 VAL CG1 C 21.321 0.400 1 222 20 20 VAL CG2 C 21.314 0.400 1 223 20 20 VAL N N 123.190 0.400 1 224 21 21 LYS H H 8.382 0.020 1 225 21 21 LYS HA H 4.310 0.020 1 226 21 21 LYS HB2 H 1.761 0.020 2 227 21 21 LYS HB3 H 1.780 0.020 2 228 21 21 LYS HD2 H 1.658 0.020 2 229 21 21 LYS HD3 H 1.664 0.020 2 230 21 21 LYS HE2 H 2.950 0.020 2 231 21 21 LYS HE3 H 2.930 0.020 2 232 21 21 LYS HG2 H 1.410 0.020 2 233 21 21 LYS HG3 H 1.403 0.020 2 234 21 21 LYS C C 176.359 0.400 1 235 21 21 LYS CA C 56.238 0.400 1 236 21 21 LYS CB C 32.862 0.400 1 237 21 21 LYS CD C 29.364 0.400 1 238 21 21 LYS CE C 41.780 0.400 1 239 21 21 LYS CG C 24.910 0.400 1 240 21 21 LYS N N 125.523 0.400 1 241 22 22 LYS H H 8.348 0.020 1 242 22 22 LYS HA H 4.280 0.020 1 243 22 22 LYS HB2 H 1.790 0.020 2 244 22 22 LYS HB3 H 1.780 0.020 2 245 22 22 LYS HD2 H 1.610 0.020 2 246 22 22 LYS HD3 H 1.610 0.020 2 247 22 22 LYS HE2 H 2.930 0.020 2 248 22 22 LYS HE3 H 2.930 0.020 2 249 22 22 LYS HG2 H 1.380 0.020 2 250 22 22 LYS HG3 H 1.370 0.020 2 251 22 22 LYS C C 176.460 0.400 1 252 22 22 LYS CA C 55.965 0.400 1 253 22 22 LYS CB C 32.999 0.400 1 254 22 22 LYS CD C 28.780 0.400 1 255 22 22 LYS CE C 41.780 0.400 1 256 22 22 LYS CG C 24.910 0.400 1 257 22 22 LYS N N 123.301 0.400 1 258 23 23 GLN H H 8.422 0.020 1 259 23 23 GLN HA H 4.342 0.020 1 260 23 23 GLN HB2 H 2.050 0.020 2 261 23 23 GLN HB3 H 1.984 0.020 2 262 23 23 GLN HE21 H 7.159 0.020 2 263 23 23 GLN HE22 H 7.482 0.020 2 264 23 23 GLN HG2 H 2.321 0.020 2 265 23 23 GLN HG3 H 2.324 0.020 2 266 23 23 GLN C C 175.927 0.400 1 267 23 23 GLN CA C 52.718 0.400 1 268 23 23 GLN CB C 29.620 0.400 1 269 23 23 GLN CG C 33.764 0.400 1 270 23 23 GLN N N 122.245 0.400 1 271 24 24 LYS H H 8.530 0.020 1 272 24 24 LYS HA H 4.308 0.020 1 273 24 24 LYS HB2 H 1.824 0.020 2 274 24 24 LYS HB3 H 1.805 0.020 2 275 24 24 LYS HD2 H 1.696 0.020 2 276 24 24 LYS HD3 H 1.695 0.020 2 277 24 24 LYS HE2 H 2.930 0.020 2 278 24 24 LYS HE3 H 2.930 0.020 2 279 24 24 LYS HG2 H 1.379 0.020 2 280 24 24 LYS HG3 H 1.370 0.020 2 281 24 24 LYS C C 176.665 0.400 1 282 24 24 LYS CA C 56.168 0.400 1 283 24 24 LYS CB C 33.119 0.400 1 284 24 24 LYS CD C 28.792 0.400 1 285 24 24 LYS CE C 41.780 0.400 1 286 24 24 LYS CG C 24.910 0.400 1 287 24 24 LYS N N 123.547 0.400 1 288 25 25 THR H H 8.208 0.020 1 289 25 25 THR HA H 4.316 0.020 1 290 25 25 THR HB H 4.167 0.020 1 291 25 25 THR HG2 H 1.203 0.020 1 292 25 25 THR C C 174.212 0.400 1 293 25 25 THR CA C 61.708 0.400 1 294 25 25 THR CB C 70.000 0.400 1 295 25 25 THR CG2 C 21.648 0.400 1 296 25 25 THR N N 116.466 0.400 1 297 26 26 ARG H H 8.446 0.020 1 298 26 26 ARG HA H 4.383 0.020 1 299 26 26 ARG HB2 H 1.859 0.020 2 300 26 26 ARG HB3 H 1.772 0.020 2 301 26 26 ARG HD2 H 3.186 0.020 2 302 26 26 ARG HD3 H 3.186 0.020 2 303 26 26 ARG HG2 H 1.583 0.020 2 304 26 26 ARG HG3 H 1.580 0.020 2 305 26 26 ARG C C 176.096 0.400 1 306 26 26 ARG CA C 56.026 0.400 1 307 26 26 ARG CB C 31.100 0.400 1 308 26 26 ARG CD C 43.761 0.400 1 309 26 26 ARG CG C 27.272 0.400 1 310 26 26 ARG N N 124.336 0.400 1 311 27 27 THR H H 8.335 0.020 1 312 27 27 THR HA H 4.052 0.020 1 313 27 27 THR HB H 4.262 0.020 1 314 27 27 THR HG2 H 1.218 0.020 1 315 27 27 THR C C 173.888 0.400 1 316 27 27 THR CA C 61.980 0.400 1 317 27 27 THR CB C 69.672 0.400 1 318 27 27 THR CG2 C 21.487 0.400 1 319 27 27 THR N N 117.787 0.400 1 320 28 28 VAL H H 8.155 0.020 1 321 28 28 VAL HA H 4.054 0.020 1 322 28 28 VAL HB H 1.947 0.020 1 323 28 28 VAL HG1 H 1.044 0.020 2 324 28 28 VAL HG2 H 0.768 0.020 2 325 28 28 VAL C C 175.518 0.400 1 326 28 28 VAL CA C 61.959 0.400 1 327 28 28 VAL CB C 33.015 0.400 1 328 28 28 VAL CG1 C 21.749 0.400 1 329 28 28 VAL CG2 C 20.849 0.400 1 330 28 28 VAL N N 123.732 0.400 1 331 29 29 PHE H H 8.146 0.020 1 332 29 29 PHE HA H 4.927 0.020 1 333 29 29 PHE HB2 H 3.131 0.020 2 334 29 29 PHE HB3 H 2.809 0.020 2 335 29 29 PHE HD1 H 7.137 0.020 1 336 29 29 PHE HD2 H 6.893 0.020 1 337 29 29 PHE HE1 H 7.013 0.020 1 338 29 29 PHE HE2 H 7.013 0.020 1 339 29 29 PHE HZ H 6.920 0.020 1 340 29 29 PHE C C 175.784 0.400 1 341 29 29 PHE CA C 55.790 0.400 1 342 29 29 PHE CB C 40.097 0.400 1 343 29 29 PHE CD1 C 131.031 0.400 1 344 29 29 PHE CD2 C 131.330 0.400 1 345 29 29 PHE CE1 C 130.984 0.400 1 346 29 29 PHE CE2 C 130.930 0.400 1 347 29 29 PHE CZ C 129.110 0.400 1 348 29 29 PHE N N 123.354 0.400 1 349 30 30 SER H H 9.274 0.020 1 350 30 30 SER HA H 4.620 0.020 1 351 30 30 SER HB2 H 4.429 0.020 2 352 30 30 SER HB3 H 3.989 0.020 2 353 30 30 SER C C 175.125 0.400 1 354 30 30 SER CA C 56.527 0.400 1 355 30 30 SER CB C 65.360 0.400 1 356 30 30 SER N N 118.484 0.400 1 357 31 31 SER H H 9.186 0.020 1 358 31 31 SER HA H 4.180 0.020 1 359 31 31 SER HB2 H 4.020 0.020 2 360 31 31 SER HB3 H 4.020 0.020 2 361 31 31 SER C C 177.602 0.400 1 362 31 31 SER CA C 62.069 0.400 1 363 31 31 SER CB C 61.790 0.400 1 364 31 31 SER N N 116.639 0.400 1 365 32 32 THR H H 8.014 0.020 1 366 32 32 THR HA H 4.020 0.020 1 367 32 32 THR HB H 4.159 0.020 1 368 32 32 THR HG2 H 1.213 0.020 1 369 32 32 THR C C 176.405 0.400 1 370 32 32 THR CA C 66.046 0.400 1 371 32 32 THR CB C 68.600 0.400 1 372 32 32 THR CG2 C 21.771 0.400 1 373 32 32 THR N N 116.774 0.400 1 374 33 33 GLN H H 7.637 0.020 1 375 33 33 GLN HA H 3.832 0.020 1 376 33 33 GLN HB2 H 2.557 0.020 2 377 33 33 GLN HB3 H 1.495 0.020 2 378 33 33 GLN HE21 H 6.809 0.020 2 379 33 33 GLN HE22 H 7.131 0.020 2 380 33 33 GLN HG2 H 2.311 0.020 2 381 33 33 GLN HG3 H 2.337 0.020 2 382 33 33 GLN C C 177.741 0.400 1 383 33 33 GLN CA C 59.000 0.400 1 384 33 33 GLN CB C 27.800 0.400 1 385 33 33 GLN CG C 34.768 0.400 1 386 33 33 GLN N N 120.735 0.400 1 387 34 34 LEU H H 8.377 0.020 1 388 34 34 LEU HA H 3.636 0.020 1 389 34 34 LEU HB2 H 1.764 0.020 1 390 34 34 LEU HB3 H 1.453 0.020 1 391 34 34 LEU HD1 H 0.858 0.020 2 392 34 34 LEU HD2 H 0.794 0.020 2 393 34 34 LEU HG H 1.602 0.020 1 394 34 34 LEU C C 178.608 0.400 1 395 34 34 LEU CA C 57.626 0.400 1 396 34 34 LEU CB C 41.821 0.400 1 397 34 34 LEU CD1 C 23.494 0.400 1 398 34 34 LEU CD2 C 23.319 0.400 1 399 34 34 LEU CG C 26.934 0.400 1 400 34 34 LEU N N 117.044 0.400 1 401 35 35 CYS H H 8.016 0.020 1 402 35 35 CYS HA H 4.174 0.020 1 403 35 35 CYS HB2 H 3.054 0.020 2 404 35 35 CYS HB3 H 3.057 0.020 2 405 35 35 CYS C C 177.318 0.400 1 406 35 35 CYS CA C 63.139 0.400 1 407 35 35 CYS CB C 26.300 0.400 1 408 35 35 CYS N N 118.575 0.400 1 409 36 36 VAL H H 7.439 0.020 1 410 36 36 VAL HA H 3.832 0.020 1 411 36 36 VAL HB H 2.037 0.020 1 412 36 36 VAL HG1 H 0.856 0.020 1 413 36 36 VAL HG2 H 1.040 0.020 1 414 36 36 VAL C C 178.694 0.400 1 415 36 36 VAL CA C 66.200 0.400 1 416 36 36 VAL CB C 31.506 0.400 1 417 36 36 VAL CG1 C 22.215 0.400 1 418 36 36 VAL CG2 C 22.032 0.400 1 419 36 36 VAL N N 120.195 0.400 1 420 37 37 LEU H H 7.997 0.020 1 421 37 37 LEU HA H 3.487 0.020 1 422 37 37 LEU HB2 H 0.612 0.020 2 423 37 37 LEU HB3 H -0.748 0.020 2 424 37 37 LEU HD1 H 0.367 0.020 2 425 37 37 LEU HD2 H -0.594 0.020 2 426 37 37 LEU HG H 1.095 0.020 1 427 37 37 LEU C C 177.684 0.400 1 428 37 37 LEU CA C 58.616 0.400 1 429 37 37 LEU CB C 38.700 0.400 1 430 37 37 LEU CD1 C 22.936 0.400 1 431 37 37 LEU CD2 C 24.248 0.400 1 432 37 37 LEU CG C 25.720 0.400 1 433 37 37 LEU N N 120.839 0.400 1 434 38 38 ASN H H 8.457 0.020 1 435 38 38 ASN HA H 4.579 0.020 1 436 38 38 ASN HB2 H 2.889 0.020 2 437 38 38 ASN HB3 H 2.746 0.020 2 438 38 38 ASN HD21 H 7.023 0.020 2 439 38 38 ASN HD22 H 7.474 0.020 2 440 38 38 ASN C C 177.980 0.400 1 441 38 38 ASN CA C 57.100 0.400 1 442 38 38 ASN CB C 38.880 0.400 1 443 38 38 ASN N N 115.784 0.400 1 444 39 39 ASP H H 8.003 0.020 1 445 39 39 ASP HA H 4.434 0.020 1 446 39 39 ASP HB2 H 2.870 0.020 2 447 39 39 ASP HB3 H 2.781 0.020 2 448 39 39 ASP C C 178.354 0.400 1 449 39 39 ASP CA C 57.700 0.400 1 450 39 39 ASP CB C 41.800 0.400 1 451 39 39 ASP N N 119.935 0.400 1 452 40 40 ARG H H 8.214 0.020 1 453 40 40 ARG HA H 4.146 0.020 1 454 40 40 ARG HB2 H 2.217 0.020 2 455 40 40 ARG HB3 H 2.204 0.020 2 456 40 40 ARG HD2 H 3.453 0.020 2 457 40 40 ARG HD3 H 3.368 0.020 2 458 40 40 ARG HG2 H 1.743 0.020 2 459 40 40 ARG HG3 H 1.632 0.020 2 460 40 40 ARG C C 178.235 0.400 1 461 40 40 ARG CA C 57.409 0.400 1 462 40 40 ARG CB C 29.341 0.400 1 463 40 40 ARG CD C 41.557 0.400 1 464 40 40 ARG CG C 32.705 0.400 1 465 40 40 ARG N N 117.674 0.400 1 466 41 41 PHE H H 8.861 0.020 1 467 41 41 PHE HA H 4.627 0.020 1 468 41 41 PHE HB2 H 3.300 0.020 2 469 41 41 PHE HB3 H 3.318 0.020 2 470 41 41 PHE HD1 H 7.404 0.020 1 471 41 41 PHE HD2 H 7.385 0.020 1 472 41 41 PHE HE1 H 7.269 0.020 1 473 41 41 PHE HE2 H 7.268 0.020 1 474 41 41 PHE HZ H 7.409 0.020 1 475 41 41 PHE C C 176.478 0.400 1 476 41 41 PHE CA C 60.600 0.400 1 477 41 41 PHE CB C 39.679 0.400 1 478 41 41 PHE CD1 C 131.824 0.400 1 479 41 41 PHE CD2 C 131.330 0.400 1 480 41 41 PHE CE1 C 132.212 0.400 1 481 41 41 PHE CE2 C 132.238 0.400 1 482 41 41 PHE CZ C 129.110 0.400 1 483 41 41 PHE N N 119.925 0.400 1 484 42 42 GLN H H 7.976 0.020 1 485 42 42 GLN HA H 3.891 0.020 1 486 42 42 GLN HB2 H 2.231 0.020 2 487 42 42 GLN HB3 H 2.224 0.020 2 488 42 42 GLN HE21 H 7.216 0.020 2 489 42 42 GLN HE22 H 7.576 0.020 2 490 42 42 GLN HG2 H 2.624 0.020 2 491 42 42 GLN HG3 H 2.636 0.020 2 492 42 42 GLN C C 177.354 0.400 1 493 42 42 GLN CA C 58.100 0.400 1 494 42 42 GLN CB C 28.500 0.400 1 495 42 42 GLN CG C 33.864 0.400 1 496 42 42 GLN N N 114.614 0.400 1 497 43 43 ARG H H 7.439 0.020 1 498 43 43 ARG HA H 4.334 0.020 1 499 43 43 ARG HB2 H 1.927 0.020 2 500 43 43 ARG HB3 H 1.922 0.020 2 501 43 43 ARG HD2 H 3.239 0.020 2 502 43 43 ARG HD3 H 3.173 0.020 2 503 43 43 ARG HG2 H 1.750 0.020 2 504 43 43 ARG HG3 H 1.814 0.020 2 505 43 43 ARG C C 176.728 0.400 1 506 43 43 ARG CA C 57.200 0.400 1 507 43 43 ARG CB C 31.671 0.400 1 508 43 43 ARG CD C 43.703 0.400 1 509 43 43 ARG CG C 27.632 0.400 1 510 43 43 ARG N N 115.874 0.400 1 511 44 44 GLN H H 8.455 0.020 1 512 44 44 GLN HA H 4.345 0.020 1 513 44 44 GLN HB2 H 2.039 0.020 2 514 44 44 GLN HB3 H 1.921 0.020 2 515 44 44 GLN HE21 H 6.792 0.020 2 516 44 44 GLN HE22 H 7.131 0.020 2 517 44 44 GLN HG2 H 2.329 0.020 2 518 44 44 GLN HG3 H 2.330 0.020 2 519 44 44 GLN C C 172.633 0.400 1 520 44 44 GLN CA C 55.865 0.400 1 521 44 44 GLN CB C 31.231 0.400 1 522 44 44 GLN CG C 34.142 0.400 1 523 44 44 GLN N N 121.365 0.400 1 524 45 45 LYS H H 8.014 0.020 1 525 45 45 LYS HA H 3.950 0.020 1 526 45 45 LYS HB2 H 1.575 0.020 2 527 45 45 LYS HB3 H 1.603 0.020 2 528 45 45 LYS HD2 H 1.377 0.020 2 529 45 45 LYS HD3 H 1.424 0.020 2 530 45 45 LYS HE2 H 3.347 0.020 2 531 45 45 LYS HE3 H 3.379 0.020 2 532 45 45 LYS HG2 H 1.080 0.020 2 533 45 45 LYS HG3 H 0.775 0.020 2 534 45 45 LYS C C 175.822 0.400 1 535 45 45 LYS CA C 57.342 0.400 1 536 45 45 LYS CB C 32.800 0.400 1 537 45 45 LYS CD C 28.780 0.400 1 538 45 45 LYS CE C 41.457 0.400 1 539 45 45 LYS CG C 24.910 0.400 1 540 45 45 LYS N N 120.440 0.400 1 541 46 46 TYR H H 7.722 0.020 1 542 46 46 TYR HA H 4.544 0.020 1 543 46 46 TYR HB2 H 2.924 0.020 2 544 46 46 TYR HB3 H 2.787 0.020 2 545 46 46 TYR HD1 H 7.117 0.020 1 546 46 46 TYR HD2 H 7.119 0.020 1 547 46 46 TYR HE1 H 6.805 0.020 1 548 46 46 TYR HE2 H 6.804 0.020 1 549 46 46 TYR C C 174.456 0.400 1 550 46 46 TYR CA C 57.000 0.400 1 551 46 46 TYR CB C 40.100 0.400 1 552 46 46 TYR CD1 C 133.362 0.400 1 553 46 46 TYR CD2 C 133.363 0.400 1 554 46 46 TYR CE1 C 117.970 0.400 1 555 46 46 TYR CE2 C 117.924 0.400 1 556 46 46 TYR N N 115.064 0.400 1 557 47 47 LEU H H 7.871 0.020 1 558 47 47 LEU HA H 4.538 0.020 1 559 47 47 LEU HB2 H 1.525 0.020 2 560 47 47 LEU HB3 H 1.025 0.020 2 561 47 47 LEU HD1 H 0.311 0.020 2 562 47 47 LEU HD2 H 0.443 0.020 2 563 47 47 LEU HG H 1.193 0.020 1 564 47 47 LEU C C 176.577 0.400 1 565 47 47 LEU CA C 54.004 0.400 1 566 47 47 LEU CB C 44.563 0.400 1 567 47 47 LEU CD1 C 25.362 0.400 1 568 47 47 LEU CD2 C 24.721 0.400 1 569 47 47 LEU CG C 29.005 0.400 1 570 47 47 LEU N N 124.426 0.400 1 571 48 48 SER H H 8.611 0.020 1 572 48 48 SER HA H 4.485 0.020 1 573 48 48 SER HB2 H 3.995 0.020 2 574 48 48 SER HB3 H 4.422 0.020 2 575 48 48 SER C C 174.598 0.400 1 576 48 48 SER CA C 56.800 0.400 1 577 48 48 SER CB C 65.519 0.400 1 578 48 48 SER N N 117.224 0.400 1 579 49 49 LEU H H 8.740 0.020 1 580 49 49 LEU HA H 4.200 0.020 1 581 49 49 LEU HB2 H 1.707 0.020 2 582 49 49 LEU HB3 H 1.786 0.020 2 583 49 49 LEU HD1 H 0.862 0.020 2 584 49 49 LEU HD2 H 0.854 0.020 2 585 49 49 LEU HG H 1.452 0.020 1 586 49 49 LEU C C 179.256 0.400 1 587 49 49 LEU CA C 59.411 0.400 1 588 49 49 LEU CB C 41.623 0.400 1 589 49 49 LEU CD1 C 24.730 0.400 1 590 49 49 LEU CD2 C 24.100 0.400 1 591 49 49 LEU CG C 26.770 0.400 1 592 49 49 LEU N N 122.806 0.400 1 593 50 50 GLN H H 8.532 0.020 1 594 50 50 GLN HA H 4.036 0.020 1 595 50 50 GLN HB2 H 2.123 0.020 2 596 50 50 GLN HB3 H 1.966 0.020 2 597 50 50 GLN HE21 H 7.661 0.020 2 598 50 50 GLN HE22 H 6.877 0.020 2 599 50 50 GLN HG2 H 2.443 0.020 2 600 50 50 GLN HG3 H 2.436 0.020 2 601 50 50 GLN C C 179.246 0.400 1 602 50 50 GLN CA C 59.694 0.400 1 603 50 50 GLN CB C 27.900 0.400 1 604 50 50 GLN CG C 33.721 0.400 1 605 50 50 GLN N N 117.494 0.400 1 606 51 51 GLN H H 7.883 0.020 1 607 51 51 GLN HA H 4.119 0.020 1 608 51 51 GLN HB2 H 1.783 0.020 2 609 51 51 GLN HB3 H 2.316 0.020 2 610 51 51 GLN HE21 H 6.868 0.020 2 611 51 51 GLN HE22 H 6.676 0.020 2 612 51 51 GLN HG2 H 2.493 0.020 2 613 51 51 GLN HG3 H 2.183 0.020 2 614 51 51 GLN C C 179.991 0.400 1 615 51 51 GLN CA C 58.820 0.400 1 616 51 51 GLN CB C 28.932 0.400 1 617 51 51 GLN CG C 34.055 0.400 1 618 51 51 GLN N N 118.575 0.400 1 619 52 52 MET H H 8.725 0.020 1 620 52 52 MET HA H 3.969 0.020 1 621 52 52 MET HB2 H 1.946 0.020 2 622 52 52 MET HB3 H 1.926 0.020 2 623 52 52 MET HE H 1.975 0.020 1 624 52 52 MET HG2 H 2.556 0.020 2 625 52 52 MET HG3 H 2.414 0.020 2 626 52 52 MET C C 178.638 0.400 1 627 52 52 MET CA C 60.200 0.400 1 628 52 52 MET CB C 33.400 0.400 1 629 52 52 MET CE C 17.196 0.400 1 630 52 52 MET CG C 33.820 0.400 1 631 52 52 MET N N 120.555 0.400 1 632 53 53 GLN H H 8.779 0.020 1 633 53 53 GLN HA H 4.133 0.020 1 634 53 53 GLN HB2 H 2.152 0.020 2 635 53 53 GLN HB3 H 2.108 0.020 2 636 53 53 GLN HE21 H 7.247 0.020 2 637 53 53 GLN HE22 H 6.947 0.020 2 638 53 53 GLN HG2 H 2.252 0.020 2 639 53 53 GLN HG3 H 2.452 0.020 2 640 53 53 GLN C C 178.626 0.400 1 641 53 53 GLN CA C 59.721 0.400 1 642 53 53 GLN CB C 29.513 0.400 1 643 53 53 GLN CG C 36.158 0.400 1 644 53 53 GLN N N 121.635 0.400 1 645 54 54 GLU H H 8.275 0.020 1 646 54 54 GLU HA H 4.147 0.020 1 647 54 54 GLU HB2 H 2.159 0.020 2 648 54 54 GLU HB3 H 2.095 0.020 2 649 54 54 GLU HG2 H 2.456 0.020 2 650 54 54 GLU HG3 H 2.423 0.020 2 651 54 54 GLU C C 178.765 0.400 1 652 54 54 GLU CA C 59.716 0.400 1 653 54 54 GLU CB C 29.594 0.400 1 654 54 54 GLU CG C 36.022 0.400 1 655 54 54 GLU N N 120.765 0.400 1 656 55 55 LEU H H 7.968 0.020 1 657 55 55 LEU HA H 4.137 0.020 1 658 55 55 LEU HB2 H 1.657 0.020 2 659 55 55 LEU HB3 H 1.758 0.020 2 660 55 55 LEU HD1 H 0.880 0.020 2 661 55 55 LEU HD2 H 0.851 0.020 2 662 55 55 LEU HG H 1.451 0.020 1 663 55 55 LEU C C 178.285 0.400 1 664 55 55 LEU CA C 57.524 0.400 1 665 55 55 LEU CB C 42.245 0.400 1 666 55 55 LEU CD1 C 24.730 0.400 1 667 55 55 LEU CD2 C 24.393 0.400 1 668 55 55 LEU CG C 24.882 0.400 1 669 55 55 LEU N N 119.033 0.400 1 670 56 56 SER H H 8.255 0.020 1 671 56 56 SER HA H 3.933 0.020 1 672 56 56 SER HB2 H 4.084 0.020 2 673 56 56 SER HB3 H 3.843 0.020 2 674 56 56 SER C C 175.874 0.400 1 675 56 56 SER CA C 63.975 0.400 1 676 56 56 SER CB C 62.417 0.400 1 677 56 56 SER N N 114.524 0.400 1 678 57 57 ASN H H 7.784 0.020 1 679 57 57 ASN HA H 4.599 0.020 1 680 57 57 ASN HB2 H 2.957 0.020 2 681 57 57 ASN HB3 H 3.066 0.020 2 682 57 57 ASN HD21 H 7.646 0.020 2 683 57 57 ASN HD22 H 6.958 0.020 2 684 57 57 ASN C C 178.426 0.400 1 685 57 57 ASN CA C 56.200 0.400 1 686 57 57 ASN CB C 38.420 0.400 1 687 57 57 ASN N N 119.565 0.400 1 688 58 58 ILE H H 8.129 0.020 1 689 58 58 ILE HA H 3.939 0.020 1 690 58 58 ILE HB H 1.975 0.020 1 691 58 58 ILE HD1 H 0.875 0.020 1 692 58 58 ILE HG12 H 1.708 0.020 2 693 58 58 ILE HG13 H 1.302 0.020 2 694 58 58 ILE HG2 H 0.970 0.020 1 695 58 58 ILE C C 177.935 0.400 1 696 58 58 ILE CA C 64.092 0.400 1 697 58 58 ILE CB C 38.702 0.400 1 698 58 58 ILE CD1 C 13.852 0.400 1 699 58 58 ILE CG1 C 28.729 0.400 1 700 58 58 ILE CG2 C 17.144 0.400 1 701 58 58 ILE N N 119.295 0.400 1 702 59 59 LEU H H 7.875 0.020 1 703 59 59 LEU HA H 4.328 0.020 1 704 59 59 LEU HB2 H 1.687 0.020 2 705 59 59 LEU HB3 H 1.375 0.020 2 706 59 59 LEU HD1 H 0.831 0.020 2 707 59 59 LEU HD2 H 0.644 0.020 2 708 59 59 LEU HG H 1.702 0.020 1 709 59 59 LEU C C 176.370 0.400 1 710 59 59 LEU CA C 54.530 0.400 1 711 59 59 LEU CB C 43.200 0.400 1 712 59 59 LEU CD1 C 22.187 0.400 1 713 59 59 LEU CD2 C 26.414 0.400 1 714 59 59 LEU CG C 29.021 0.400 1 715 59 59 LEU N N 116.414 0.400 1 716 60 60 ASN H H 7.924 0.020 1 717 60 60 ASN HA H 4.440 0.020 1 718 60 60 ASN HB2 H 2.789 0.020 2 719 60 60 ASN HB3 H 3.202 0.020 2 720 60 60 ASN HD21 H 7.449 0.020 2 721 60 60 ASN HD22 H 6.771 0.020 2 722 60 60 ASN C C 174.083 0.400 1 723 60 60 ASN CA C 54.500 0.400 1 724 60 60 ASN CB C 37.100 0.400 1 725 60 60 ASN N N 116.684 0.400 1 726 61 61 LEU H H 8.085 0.020 1 727 61 61 LEU HA H 4.783 0.020 1 728 61 61 LEU HB2 H 1.455 0.020 2 729 61 61 LEU HB3 H 1.183 0.020 2 730 61 61 LEU HD1 H 0.404 0.020 2 731 61 61 LEU HD2 H 0.801 0.020 2 732 61 61 LEU HG H 1.430 0.020 1 733 61 61 LEU C C 176.195 0.400 1 734 61 61 LEU CA C 52.600 0.400 1 735 61 61 LEU CB C 47.700 0.400 1 736 61 61 LEU CD1 C 26.026 0.400 1 737 61 61 LEU CD2 C 23.166 0.400 1 738 61 61 LEU CG C 26.770 0.400 1 739 61 61 LEU N N 118.207 0.400 1 740 62 62 SER H H 8.920 0.020 1 741 62 62 SER HA H 4.618 0.020 1 742 62 62 SER HB2 H 4.003 0.020 2 743 62 62 SER HB3 H 4.381 0.020 2 744 62 62 SER C C 175.469 0.400 1 745 62 62 SER CA C 57.300 0.400 1 746 62 62 SER CB C 64.935 0.400 1 747 62 62 SER N N 116.414 0.400 1 748 63 63 TYR H H 9.060 0.020 1 749 63 63 TYR HA H 4.285 0.020 1 750 63 63 TYR HB2 H 3.268 0.020 2 751 63 63 TYR HB3 H 3.060 0.020 2 752 63 63 TYR HD1 H 6.941 0.020 1 753 63 63 TYR HD2 H 6.945 0.020 1 754 63 63 TYR HE1 H 6.876 0.020 1 755 63 63 TYR HE2 H 6.881 0.020 1 756 63 63 TYR C C 177.033 0.400 1 757 63 63 TYR CA C 61.300 0.400 1 758 63 63 TYR CB C 38.195 0.400 1 759 63 63 TYR CD1 C 132.630 0.400 1 760 63 63 TYR CD2 C 132.575 0.400 1 761 63 63 TYR CE1 C 118.280 0.400 1 762 63 63 TYR CE2 C 118.229 0.400 1 763 63 63 TYR N N 124.696 0.400 1 764 64 64 LYS H H 8.425 0.020 1 765 64 64 LYS HA H 3.769 0.020 1 766 64 64 LYS HB2 H 1.940 0.020 2 767 64 64 LYS HB3 H 1.818 0.020 2 768 64 64 LYS HD2 H 1.610 0.020 2 769 64 64 LYS HD3 H 1.610 0.020 2 770 64 64 LYS HE2 H 2.930 0.020 2 771 64 64 LYS HE3 H 2.930 0.020 2 772 64 64 LYS HG2 H 1.379 0.020 2 773 64 64 LYS HG3 H 1.370 0.020 2 774 64 64 LYS C C 179.564 0.400 1 775 64 64 LYS CA C 59.900 0.400 1 776 64 64 LYS CB C 32.484 0.400 1 777 64 64 LYS CD C 28.780 0.400 1 778 64 64 LYS CE C 41.780 0.400 1 779 64 64 LYS CG C 24.910 0.400 1 780 64 64 LYS N N 117.648 0.400 1 781 65 65 GLN H H 8.011 0.020 1 782 65 65 GLN HA H 4.187 0.020 1 783 65 65 GLN HB2 H 2.024 0.020 2 784 65 65 GLN HB3 H 2.587 0.020 2 785 65 65 GLN HE21 H 7.170 0.020 2 786 65 65 GLN HE22 H 7.070 0.020 2 787 65 65 GLN HG2 H 2.526 0.020 2 788 65 65 GLN HG3 H 2.553 0.020 2 789 65 65 GLN C C 179.208 0.400 1 790 65 65 GLN CA C 59.400 0.400 1 791 65 65 GLN CB C 29.300 0.400 1 792 65 65 GLN CG C 33.720 0.400 1 793 65 65 GLN N N 119.529 0.400 1 794 66 66 VAL H H 7.848 0.020 1 795 66 66 VAL HA H 3.647 0.020 1 796 66 66 VAL HB H 2.158 0.020 1 797 66 66 VAL HG1 H 1.067 0.020 2 798 66 66 VAL HG2 H 0.881 0.020 2 799 66 66 VAL C C 177.032 0.400 1 800 66 66 VAL CA C 67.600 0.400 1 801 66 66 VAL CB C 31.900 0.400 1 802 66 66 VAL CG1 C 22.142 0.400 1 803 66 66 VAL CG2 C 24.325 0.400 1 804 66 66 VAL N N 120.915 0.400 1 805 67 67 LYS H H 8.861 0.020 1 806 67 67 LYS HA H 4.173 0.020 1 807 67 67 LYS HB2 H 1.669 0.020 2 808 67 67 LYS HB3 H 1.500 0.020 2 809 67 67 LYS HD2 H 1.610 0.020 2 810 67 67 LYS HD3 H 1.610 0.020 2 811 67 67 LYS HE2 H 2.963 0.020 2 812 67 67 LYS HE3 H 2.957 0.020 2 813 67 67 LYS HG2 H 1.380 0.020 2 814 67 67 LYS HG3 H 1.370 0.020 2 815 67 67 LYS C C 179.886 0.400 1 816 67 67 LYS CA C 60.300 0.400 1 817 67 67 LYS CB C 32.700 0.400 1 818 67 67 LYS CD C 28.780 0.400 1 819 67 67 LYS CE C 41.780 0.400 1 820 67 67 LYS CG C 24.910 0.400 1 821 67 67 LYS N N 121.185 0.400 1 822 68 68 THR H H 8.346 0.020 1 823 68 68 THR HA H 3.961 0.020 1 824 68 68 THR HB H 4.348 0.020 1 825 68 68 THR HG2 H 1.312 0.020 1 826 68 68 THR C C 175.178 0.400 1 827 68 68 THR CA C 66.700 0.400 1 828 68 68 THR CB C 69.600 0.400 1 829 68 68 THR CG2 C 21.480 0.400 1 830 68 68 THR N N 115.604 0.400 1 831 69 69 TRP H H 8.156 0.020 1 832 69 69 TRP HA H 4.061 0.020 1 833 69 69 TRP HB2 H 3.498 0.020 2 834 69 69 TRP HB3 H 3.304 0.020 2 835 69 69 TRP HD1 H 6.879 0.020 1 836 69 69 TRP HE1 H 9.431 0.020 1 837 69 69 TRP HE3 H 6.522 0.020 1 838 69 69 TRP HH2 H 6.976 0.020 1 839 69 69 TRP HZ2 H 6.966 0.020 1 840 69 69 TRP HZ3 H 6.688 0.020 1 841 69 69 TRP C C 179.230 0.400 1 842 69 69 TRP CA C 63.300 0.400 1 843 69 69 TRP CB C 28.600 0.400 1 844 69 69 TRP CD1 C 127.087 0.400 1 845 69 69 TRP CE3 C 120.657 0.400 1 846 69 69 TRP CH2 C 123.750 0.400 1 847 69 69 TRP CZ2 C 114.201 0.400 1 848 69 69 TRP CZ3 C 121.570 0.400 1 849 69 69 TRP N N 123.886 0.400 1 850 70 70 PHE H H 8.627 0.020 1 851 70 70 PHE HA H 3.636 0.020 1 852 70 70 PHE HB2 H 3.268 0.020 2 853 70 70 PHE HB3 H 3.327 0.020 2 854 70 70 PHE HD1 H 7.243 0.020 1 855 70 70 PHE HD2 H 7.245 0.020 1 856 70 70 PHE HE1 H 7.248 0.020 1 857 70 70 PHE HE2 H 7.249 0.020 1 858 70 70 PHE HZ H 6.917 0.020 1 859 70 70 PHE C C 178.007 0.400 1 860 70 70 PHE CA C 63.804 0.400 1 861 70 70 PHE CB C 39.494 0.400 1 862 70 70 PHE CD1 C 128.760 0.400 1 863 70 70 PHE CD2 C 128.496 0.400 1 864 70 70 PHE CE1 C 128.830 0.400 1 865 70 70 PHE CE2 C 128.877 0.400 1 866 70 70 PHE CZ C 129.099 0.400 1 867 70 70 PHE N N 117.944 0.400 1 868 71 71 GLN H H 8.100 0.020 1 869 71 71 GLN HA H 3.980 0.020 1 870 71 71 GLN HB2 H 2.293 0.020 2 871 71 71 GLN HB3 H 2.141 0.020 2 872 71 71 GLN HE21 H 7.576 0.020 2 873 71 71 GLN HE22 H 7.069 0.020 2 874 71 71 GLN HG2 H 2.293 0.020 2 875 71 71 GLN HG3 H 2.319 0.020 2 876 71 71 GLN C C 178.685 0.400 1 877 71 71 GLN CA C 59.400 0.400 1 878 71 71 GLN CB C 28.400 0.400 1 879 71 71 GLN CG C 33.720 0.400 1 880 71 71 GLN N N 118.124 0.400 1 881 72 72 ASN H H 8.422 0.020 1 882 72 72 ASN HA H 4.340 0.020 1 883 72 72 ASN HB2 H 2.708 0.020 2 884 72 72 ASN HB3 H 2.482 0.020 2 885 72 72 ASN HD21 H 7.489 0.020 2 886 72 72 ASN HD22 H 6.877 0.020 2 887 72 72 ASN C C 177.850 0.400 1 888 72 72 ASN CA C 55.232 0.400 1 889 72 72 ASN CB C 37.700 0.400 1 890 72 72 ASN N N 117.999 0.400 1 891 73 73 GLN H H 7.921 0.020 1 892 73 73 GLN HA H 3.372 0.020 1 893 73 73 GLN HB2 H 0.567 0.020 2 894 73 73 GLN HB3 H 0.418 0.020 2 895 73 73 GLN HE21 H 7.170 0.020 2 896 73 73 GLN HE22 H 7.070 0.020 2 897 73 73 GLN HG2 H 1.737 0.020 2 898 73 73 GLN HG3 H 1.479 0.020 2 899 73 73 GLN C C 179.020 0.400 1 900 73 73 GLN CA C 57.400 0.400 1 901 73 73 GLN CB C 26.473 0.400 1 902 73 73 GLN N N 120.633 0.400 1 903 74 74 ARG H H 7.965 0.020 1 904 74 74 ARG HA H 4.138 0.020 1 905 74 74 ARG HB2 H 2.124 0.020 2 906 74 74 ARG HB3 H 1.816 0.020 2 907 74 74 ARG HD2 H 2.799 0.020 2 908 74 74 ARG HD3 H 2.815 0.020 2 909 74 74 ARG HG2 H 1.489 0.020 2 910 74 74 ARG HG3 H 1.482 0.020 2 911 74 74 ARG C C 178.658 0.400 1 912 74 74 ARG CA C 59.778 0.400 1 913 74 74 ARG CB C 28.554 0.400 1 914 74 74 ARG CD C 43.526 0.400 1 915 74 74 ARG CG C 29.300 0.400 1 916 74 74 ARG N N 118.714 0.400 1 917 75 75 MET H H 7.604 0.020 1 918 75 75 MET HA H 4.277 0.020 1 919 75 75 MET HB2 H 2.130 0.020 2 920 75 75 MET HB3 H 2.134 0.020 2 921 75 75 MET HE H 2.087 0.020 1 922 75 75 MET HG2 H 2.586 0.020 2 923 75 75 MET HG3 H 2.724 0.020 2 924 75 75 MET C C 177.685 0.400 1 925 75 75 MET CA C 57.300 0.400 1 926 75 75 MET CB C 32.300 0.400 1 927 75 75 MET CE C 17.196 0.400 1 928 75 75 MET CG C 32.115 0.400 1 929 75 75 MET N N 117.224 0.400 1 930 76 76 LYS H H 7.661 0.020 1 931 76 76 LYS HA H 4.092 0.020 1 932 76 76 LYS HB2 H 1.732 0.020 2 933 76 76 LYS HB3 H 1.760 0.020 2 934 76 76 LYS HD2 H 1.610 0.020 2 935 76 76 LYS HD3 H 1.610 0.020 2 936 76 76 LYS HE2 H 2.802 0.020 2 937 76 76 LYS HE3 H 2.816 0.020 2 938 76 76 LYS HG2 H 1.451 0.020 2 939 76 76 LYS HG3 H 1.370 0.020 2 940 76 76 LYS C C 177.477 0.400 1 941 76 76 LYS CA C 58.000 0.400 1 942 76 76 LYS CB C 32.600 0.400 1 943 76 76 LYS CD C 28.780 0.400 1 944 76 76 LYS CE C 41.780 0.400 1 945 76 76 LYS CG C 24.910 0.400 1 946 76 76 LYS N N 119.205 0.400 1 947 77 77 SER H H 7.807 0.020 1 948 77 77 SER HA H 4.322 0.020 1 949 77 77 SER HB2 H 3.942 0.020 2 950 77 77 SER HB3 H 3.942 0.020 2 951 77 77 SER C C 174.939 0.400 1 952 77 77 SER CA C 59.200 0.400 1 953 77 77 SER CB C 63.800 0.400 1 954 77 77 SER N N 114.073 0.400 1 955 78 78 LYS H H 7.947 0.020 1 956 78 78 LYS HA H 4.226 0.020 1 957 78 78 LYS HB2 H 1.789 0.020 2 958 78 78 LYS HB3 H 1.780 0.020 2 959 78 78 LYS HD2 H 1.610 0.020 2 960 78 78 LYS HD3 H 1.610 0.020 2 961 78 78 LYS HE2 H 2.930 0.020 2 962 78 78 LYS HE3 H 2.930 0.020 2 963 78 78 LYS HG2 H 1.428 0.020 2 964 78 78 LYS HG3 H 1.428 0.020 2 965 78 78 LYS C C 176.988 0.400 1 966 78 78 LYS CA C 56.865 0.400 1 967 78 78 LYS CB C 32.600 0.400 1 968 78 78 LYS CD C 28.780 0.400 1 969 78 78 LYS CE C 41.780 0.400 1 970 78 78 LYS CG C 24.910 0.400 1 971 78 78 LYS N N 122.355 0.400 1 972 79 79 ARG H H 8.010 0.020 1 973 79 79 ARG HA H 4.208 0.020 1 974 79 79 ARG HB2 H 1.682 0.020 2 975 79 79 ARG HB3 H 1.682 0.020 2 976 79 79 ARG HD2 H 3.152 0.020 2 977 79 79 ARG HD3 H 3.169 0.020 2 978 79 79 ARG HG2 H 1.580 0.020 2 979 79 79 ARG HG3 H 1.580 0.020 2 980 79 79 ARG C C 176.271 0.400 1 981 79 79 ARG CA C 56.814 0.400 1 982 79 79 ARG CB C 30.608 0.400 1 983 79 79 ARG CD C 43.547 0.400 1 984 79 79 ARG CG C 27.487 0.400 1 985 79 79 ARG N N 120.224 0.400 1 986 80 80 TRP H H 7.934 0.020 1 987 80 80 TRP HA H 4.696 0.020 1 988 80 80 TRP HB2 H 3.316 0.020 2 989 80 80 TRP HB3 H 3.305 0.020 2 990 80 80 TRP HD1 H 7.268 0.020 1 991 80 80 TRP HE1 H 10.124 0.020 1 992 80 80 TRP HE3 H 6.386 0.020 1 993 80 80 TRP HH2 H 6.821 0.020 1 994 80 80 TRP HZ2 H 7.477 0.020 1 995 80 80 TRP HZ3 H 7.228 0.020 1 996 80 80 TRP C C 176.066 0.400 1 997 80 80 TRP CA C 56.976 0.400 1 998 80 80 TRP CB C 29.561 0.400 1 999 80 80 TRP CD1 C 127.185 0.400 1 1000 80 80 TRP CE3 C 123.308 0.400 1 1001 80 80 TRP CH2 C 123.750 0.400 1 1002 80 80 TRP CZ2 C 114.436 0.400 1 1003 80 80 TRP CZ3 C 121.570 0.400 1 1004 80 80 TRP N N 120.571 0.400 1 1005 81 81 GLN H H 7.952 0.020 1 1006 81 81 GLN HA H 4.230 0.020 1 1007 81 81 GLN HB2 H 1.871 0.020 2 1008 81 81 GLN HB3 H 2.015 0.020 2 1009 81 81 GLN HE21 H 7.170 0.020 2 1010 81 81 GLN HE22 H 7.070 0.020 2 1011 81 81 GLN HG2 H 2.222 0.020 2 1012 81 81 GLN HG3 H 2.228 0.020 2 1013 81 81 GLN C C 175.345 0.400 1 1014 81 81 GLN CA C 55.800 0.400 1 1015 81 81 GLN CB C 29.600 0.400 1 1016 81 81 GLN CG C 33.720 0.400 1 1017 81 81 GLN N N 121.455 0.400 1 1018 82 82 LYS H H 8.156 0.020 1 1019 82 82 LYS HA H 4.232 0.020 1 1020 82 82 LYS HB2 H 1.789 0.020 2 1021 82 82 LYS HB3 H 1.780 0.020 2 1022 82 82 LYS HD2 H 1.656 0.020 2 1023 82 82 LYS HD3 H 1.642 0.020 2 1024 82 82 LYS HE2 H 3.058 0.020 2 1025 82 82 LYS HE3 H 2.982 0.020 2 1026 82 82 LYS HG2 H 1.413 0.020 2 1027 82 82 LYS HG3 H 1.406 0.020 2 1028 82 82 LYS C C 176.085 0.400 1 1029 82 82 LYS CA C 56.400 0.400 1 1030 82 82 LYS CB C 33.100 0.400 1 1031 82 82 LYS CD C 29.492 0.400 1 1032 82 82 LYS CE C 41.780 0.400 1 1033 82 82 LYS CG C 24.910 0.400 1 1034 82 82 LYS N N 121.995 0.400 1 1035 83 83 ASN H H 8.458 0.020 1 1036 83 83 ASN HA H 4.748 0.020 1 1037 83 83 ASN HB2 H 2.840 0.020 2 1038 83 83 ASN HB3 H 2.743 0.020 2 1039 83 83 ASN HD21 H 7.481 0.020 2 1040 83 83 ASN HD22 H 7.015 0.020 2 1041 83 83 ASN C C 173.958 0.400 1 1042 83 83 ASN CA C 53.349 0.400 1 1043 83 83 ASN CB C 39.180 0.400 1 1044 83 83 ASN N N 120.105 0.400 1 1045 84 84 ASN H H 7.973 0.020 1 1046 84 84 ASN HA H 4.737 0.020 1 1047 84 84 ASN HB2 H 2.764 0.020 2 1048 84 84 ASN HB3 H 2.857 0.020 2 1049 84 84 ASN HD21 H 7.270 0.020 2 1050 84 84 ASN HD22 H 7.200 0.020 2 1051 84 84 ASN C C 179.375 0.400 1 1052 84 84 ASN CA C 53.430 0.400 1 1053 84 84 ASN CB C 38.996 0.400 1 1054 84 84 ASN N N 124.246 0.400 1 stop_ save_