data_18365 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N Chemical Shift Assignments for Hen Egg White Lysozyme mutant WT-ALA ; _BMRB_accession_number 18365 _BMRB_flat_file_name bmr18365.str _Entry_type original _Submission_date 2012-03-29 _Accession_date 2012-03-29 _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 Sziegat Friederike . . 2 Silvers Robert . . 3 Haehnke Martin . . 4 Jensen Malene R. . 5 Blackledge Martin . . 6 Wirmer-Bartoschek Julia . . 7 Schwalbe Harald . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 429 "13C chemical shifts" 363 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-04-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18366 W28G 18367 W62G 18368 W108G 18369 W111G 18370 W123G stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Disentangling the coil: modulation of conformational and dynamic properties by site-directed mutation in the non-native state of hen egg white lysozyme.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22468860 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sziegat Friederike . . 2 Silvers Robert . . 3 Hahnke Martin . . 4 Jensen 'Malene Ringkjbing' . . 5 Blackledge Martin . . 6 Wirmer-Bartoschek Julia . . 7 Schwalbe Harald . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3361 _Page_last 3372 _Year 2012 _Details . loop_ _Keyword 'NMR spectroscopy' SAXS 'Structure and Dynamics' 'Unfolded Proteins' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name WT-ALA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WT-ALA $WT-ALA stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WT-ALA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WT-ALA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; KVFGRAELAAAMKRHGLDNY RGYSLGNWVAAAKFESNFNT QATNRNTDGSTDYGILQINS RWWANDGRTPGSRNLANIPA SALLSSDITASVNAAKKIVS DGNGMNAWVAWRNRAKGTDV QAWIRGARL ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 VAL 3 PHE 4 GLY 5 ARG 6 ALA 7 GLU 8 LEU 9 ALA 10 ALA 11 ALA 12 MET 13 LYS 14 ARG 15 HIS 16 GLY 17 LEU 18 ASP 19 ASN 20 TYR 21 ARG 22 GLY 23 TYR 24 SER 25 LEU 26 GLY 27 ASN 28 TRP 29 VAL 30 ALA 31 ALA 32 ALA 33 LYS 34 PHE 35 GLU 36 SER 37 ASN 38 PHE 39 ASN 40 THR 41 GLN 42 ALA 43 THR 44 ASN 45 ARG 46 ASN 47 THR 48 ASP 49 GLY 50 SER 51 THR 52 ASP 53 TYR 54 GLY 55 ILE 56 LEU 57 GLN 58 ILE 59 ASN 60 SER 61 ARG 62 TRP 63 TRP 64 ALA 65 ASN 66 ASP 67 GLY 68 ARG 69 THR 70 PRO 71 GLY 72 SER 73 ARG 74 ASN 75 LEU 76 ALA 77 ASN 78 ILE 79 PRO 80 ALA 81 SER 82 ALA 83 LEU 84 LEU 85 SER 86 SER 87 ASP 88 ILE 89 THR 90 ALA 91 SER 92 VAL 93 ASN 94 ALA 95 ALA 96 LYS 97 LYS 98 ILE 99 VAL 100 SER 101 ASP 102 GLY 103 ASN 104 GLY 105 MET 106 ASN 107 ALA 108 TRP 109 VAL 110 ALA 111 TRP 112 ARG 113 ASN 114 ARG 115 ALA 116 LYS 117 GLY 118 THR 119 ASP 120 VAL 121 GLN 122 ALA 123 TRP 124 ILE 125 ARG 126 GLY 127 ALA 128 ARG 129 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 BMRB 11051 0SS-variant 100.00 130 99.22 100.00 5.68e-85 BMRB 11052 2SS(6-127_64-80) 100.00 130 96.90 96.90 4.38e-84 BMRB 11459 1SS[6-127] 100.00 130 98.45 98.45 9.18e-85 BMRB 11460 1SS[30-115] 100.00 130 97.67 98.45 2.65e-84 BMRB 11461 1SS[64-80] 100.00 130 97.67 98.45 2.65e-84 BMRB 11462 1SS[76-94] 100.00 130 97.67 98.45 2.65e-84 BMRB 15198 all-Ala-Hen_egg_white_lysoyzme 100.00 130 100.00 100.00 2.48e-85 BMRB 18366 W28G 100.00 129 99.22 99.22 6.63e-84 BMRB 18367 W62G 100.00 129 99.22 99.22 6.63e-84 BMRB 18368 W108G 100.00 129 99.22 99.22 6.63e-84 BMRB 18369 W111G 100.00 129 99.22 99.22 6.63e-84 BMRB 18370 W123G 100.00 129 99.22 99.22 6.63e-84 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WT-ALA Chicken 9031 Eukaryota Metazoa Gallus gallus 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 $WT-ALA 'recombinant technology' . Escherichia coli BL21(DE3) pET11a 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 $WT-ALA 300 uM '[U-99% 15N]' H2O 49.95 M 'natural abundance' D2O 5.55 M [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WT-ALA 300 uM '[U-99% 13C; U-99% 15N]' H2O 49,95 M 'natural abundance' D2O 5,55 M [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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 DRX _Field_strength 600 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(COCA)HAHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)HAHB' _Sample_label $sample_2 save_ save_3D_HN(CO)HB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)HB' _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 pH 2.0 . pH pressure 1 . atm temperature 293 . 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 '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCACB' '3D HN(COCA)HAHB' '3D HN(CO)HB' 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 WT-ALA _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 LYS H H 8.71 0.014 1 2 1 1 LYS HA H 4.41 0.014 1 3 1 1 LYS HB2 H 1.25 0.014 1 4 1 1 LYS HB3 H 1.25 0.014 1 5 1 1 LYS C C 173.33 0.590 1 6 1 1 LYS CA C 56.23 0.590 1 7 1 1 LYS CB C 32.82 0.590 1 8 1 1 LYS N N 126.11 0.380 1 9 2 2 VAL H H 8.25 0.014 1 10 2 2 VAL HA H 4.14 0.014 1 11 2 2 VAL HB H 1.53 0.014 1 12 2 2 VAL C C 173.41 0.590 1 13 2 2 VAL CA C 61.83 0.590 1 14 2 2 VAL CB C 32.79 0.590 1 15 2 2 VAL N N 123.71 0.380 1 16 3 3 PHE H H 8.51 0.014 1 17 3 3 PHE HA H 4.7 0.014 1 18 3 3 PHE HB2 H 2.55 0.014 2 19 3 3 PHE HB3 H 2.69 0.014 2 20 3 3 PHE C C 173.95 0.590 1 21 3 3 PHE CA C 57.5 0.590 1 22 3 3 PHE CB C 39.8 0.590 1 23 3 3 PHE N N 126.24 0.380 1 24 4 4 GLY H H 8.36 0.014 1 25 4 4 GLY HA2 H 3.99 0.014 1 26 4 4 GLY HA3 H 3.99 0.014 1 27 4 4 GLY C C 171.91 0.590 1 28 4 4 GLY CA C 45.02 0.590 1 29 4 4 GLY N N 111.82 0.380 1 30 5 5 ARG H H 8.31 0.014 1 31 5 5 ARG HA H 4.25 0.014 1 32 5 5 ARG HB2 H 1.42 0.014 2 33 5 5 ARG HB3 H 1.86 0.014 2 34 5 5 ARG C C 174.81 0.590 1 35 5 5 ARG CA C 57.02 0.590 1 36 5 5 ARG CB C 30.31 0.590 1 37 5 5 ARG N N 122.25 0.380 1 38 6 6 ALA H H 8.49 0.014 1 39 6 6 ALA HA H 4.29 0.014 1 40 6 6 ALA HB H 0.97 0.014 1 41 6 6 ALA C C 176.44 0.590 1 42 6 6 ALA CA C 53.22 0.590 1 43 6 6 ALA CB C 18.52 0.590 1 44 6 6 ALA N N 125.48 0.380 1 45 7 7 GLU H H 8.22 0.014 1 46 7 7 GLU HA H 4.3 0.014 1 47 7 7 GLU HB2 H 1.57 0.014 1 48 7 7 GLU HB3 H 1.57 0.014 1 49 7 7 GLU C C 174.69 0.590 1 50 7 7 GLU CA C 56.62 0.590 1 51 7 7 GLU CB C 28.01 0.590 1 52 7 7 GLU N N 120.72 0.380 1 53 8 8 LEU H H 8.17 0.014 1 54 8 8 LEU C C 175.66 0.590 1 55 8 8 LEU CA C 55.85 0.590 1 56 8 8 LEU CB C 41.92 0.590 1 57 8 8 LEU N N 124.22 0.380 1 58 9 9 ALA HB H 0.98 0.014 1 59 10 10 ALA H H 8.04 0.014 1 60 10 10 ALA HA H 4.24 0.014 1 61 10 10 ALA HB H 0.98 0.014 1 62 10 10 ALA C C 176.48 0.590 1 63 10 10 ALA CA C 53.47 0.590 1 64 10 10 ALA CB C 18.47 0.590 1 65 10 10 ALA N N 122.87 0.380 1 66 11 11 ALA H H 8.11 0.014 1 67 11 11 ALA HA H 4.25 0.014 1 68 11 11 ALA HB H 0.99 0.014 1 69 11 11 ALA C C 176.47 0.590 1 70 11 11 ALA CA C 53.39 0.590 1 71 11 11 ALA CB C 18.41 0.590 1 72 11 11 ALA N N 123.13 0.380 1 73 12 12 MET H H 8.09 0.014 1 74 12 12 MET HA H 4.22 0.014 1 75 12 12 MET HB2 H 1.63 0.014 1 76 12 12 MET HB3 H 1.63 0.014 1 77 12 12 MET C C 176.49 0.590 1 78 12 12 MET CA C 56.02 0.590 1 79 12 12 MET CB C 32.46 0.590 1 80 12 12 MET N N 119.51 0.380 1 81 13 13 LYS H H 8.06 0.014 1 82 13 13 LYS HA H 4.29 0.014 1 83 13 13 LYS C C 174.74 0.590 1 84 13 13 LYS CA C 56.69 0.590 1 85 13 13 LYS CB C 32.51 0.590 1 86 13 13 LYS N N 122.81 0.380 1 87 14 14 ARG H H 8.15 0.014 1 88 14 14 ARG HA H 4.3 0.014 1 89 14 14 ARG HB2 H 1.32 0.014 2 90 14 14 ARG HB3 H 1.32 0.014 2 91 14 14 ARG C C 174.15 0.590 1 92 14 14 ARG CA C 56.38 0.590 1 93 14 14 ARG CB C 30.38 0.590 1 94 14 14 ARG N N 122.21 0.380 1 95 15 15 HIS H H 8.46 0.014 1 96 15 15 HIS HA H 4.74 0.014 1 97 15 15 HIS HB2 H 2.86 0.014 2 98 15 15 HIS HB3 H 2.74 0.014 2 99 15 15 HIS C C 172.65 0.590 1 100 15 15 HIS CA C 55.38 0.590 1 101 15 15 HIS CB C 28.7 0.590 1 102 15 15 HIS N N 120.17 0.380 1 103 16 16 GLY H H 8.43 0.014 1 104 16 16 GLY HA2 H 4.01 0.014 1 105 16 16 GLY HA3 H 4.01 0.014 1 106 16 16 GLY C C 171.83 0.590 1 107 16 16 GLY CA C 45.13 0.590 1 108 16 16 GLY N N 111.09 0.380 1 109 17 17 LEU H H 8.2 0.014 1 110 17 17 LEU HA H 4.39 0.014 1 111 17 17 LEU HB2 H 1.18 0.014 1 112 17 17 LEU HB3 H 1.18 0.014 1 113 17 17 LEU C C 175.13 0.590 1 114 17 17 LEU CA C 55.23 0.590 1 115 17 17 LEU CB C 42.2 0.590 1 116 17 17 LEU N N 122.7 0.380 1 117 18 18 ASP H H 8.53 0.014 1 118 18 18 ASP HA H 4.68 0.014 1 119 18 18 ASP HB2 H 2.32 0.014 2 120 18 18 ASP HB3 H 2.4 0.014 2 121 18 18 ASP C C 172.56 0.590 1 122 18 18 ASP CA C 52.82 0.590 1 123 18 18 ASP CB C 37.64 0.590 1 124 18 18 ASP N N 120.36 0.380 1 125 19 19 ASN H H 8.3 0.014 1 126 19 19 ASN HA H 4.71 0.014 1 127 19 19 ASN HB2 H 2.23 0.014 2 128 19 19 ASN HB3 H 2.28 0.014 2 129 19 19 ASN C C 172.57 0.590 1 130 19 19 ASN CA C 52.91 0.590 1 131 19 19 ASN CB C 38.3 0.590 1 132 19 19 ASN N N 120.16 0.380 1 133 20 20 TYR H H 8.07 0.014 1 134 20 20 TYR HA H 4.55 0.014 1 135 20 20 TYR HB2 H 2.53 0.014 2 136 20 20 TYR HB3 H 2.63 0.014 2 137 20 20 TYR C C 173.62 0.590 1 138 20 20 TYR CA C 58.1 0.590 1 139 20 20 TYR CB C 38.3 0.590 1 140 20 20 TYR N N 121.73 0.380 1 141 21 21 ARG H H 8.25 0.014 1 142 21 21 ARG HA H 4.23 0.014 1 143 21 21 ARG HB2 H 1.18 0.014 2 144 21 21 ARG HB3 H 1.32 0.014 2 145 21 21 ARG C C 174.14 0.590 1 146 21 21 ARG CA C 56.09 0.590 1 147 21 21 ARG CB C 30.11 0.590 1 148 21 21 ARG N N 124.54 0.380 1 149 22 22 GLY H H 7.77 0.014 1 150 22 22 GLY HA2 H 3.89 0.014 1 151 22 22 GLY HA3 H 3.89 0.014 1 152 22 22 GLY C C 171.46 0.590 1 153 22 22 GLY CA C 45.03 0.590 1 154 22 22 GLY N N 109.88 0.380 1 155 23 23 TYR H H 7.94 0.014 1 156 23 23 TYR HA H 4.61 0.014 1 157 23 23 TYR HB2 H 2.47 0.014 2 158 23 23 TYR HB3 H 2.54 0.014 2 159 23 23 TYR C C 173.69 0.590 1 160 23 23 TYR CA C 57.77 0.590 1 161 23 23 TYR CB C 38.78 0.590 1 162 23 23 TYR N N 121.02 0.380 1 163 24 24 SER H H 8.27 0.014 1 164 24 24 SER HA H 4.47 0.014 1 165 24 24 SER HB2 H 3.67 0.014 2 166 24 24 SER HB3 H 3.36 0.014 2 167 24 24 SER C C 172.17 0.590 1 168 24 24 SER CA C 57.92 0.590 1 169 24 24 SER CB C 63.9 0.590 1 170 24 24 SER N N 118.77 0.380 1 171 25 25 LEU H H 8.23 0.014 1 172 25 25 LEU HA H 4.35 0.014 1 173 25 25 LEU HB2 H 1.18 0.014 1 174 25 25 LEU HB3 H 1.18 0.014 1 175 25 25 LEU C C 175.62 0.590 1 176 25 25 LEU CA C 55.51 0.590 1 177 25 25 LEU CB C 42.01 0.590 1 178 25 25 LEU N N 125.17 0.380 1 179 26 26 GLY H H 8.23 0.014 1 180 26 26 GLY HA2 H 3.87 0.014 1 181 26 26 GLY HA3 H 3.87 0.014 1 182 26 26 GLY C C 171.79 0.590 1 183 26 26 GLY CA C 45.21 0.590 1 184 26 26 GLY N N 109.59 0.380 1 185 27 27 ASN H H 8.19 0.014 1 186 27 27 ASN HA H 4.73 0.014 1 187 27 27 ASN C C 172.87 0.590 1 188 27 27 ASN CA C 53.08 0.590 1 189 27 27 ASN CB C 38.41 0.590 1 190 27 27 ASN N N 119.93 0.380 1 191 28 28 TRP H H 8.09 0.014 1 192 28 28 TRP HA H 4.61 0.014 1 193 28 28 TRP HB2 H 2.81 0.014 1 194 28 28 TRP HB3 H 2.81 0.014 1 195 28 28 TRP C C 174.1 0.590 1 196 28 28 TRP CA C 57.91 0.590 1 197 28 28 TRP CB C 29.07 0.590 1 198 28 28 TRP N N 122.98 0.380 1 199 29 29 VAL H H 7.75 0.014 1 200 29 29 VAL HA H 3.87 0.014 1 201 29 29 VAL HB H 1.46 0.014 1 202 29 29 VAL C C 173.57 0.590 1 203 29 29 VAL CA C 62.52 0.590 1 204 29 29 VAL CB C 32.58 0.590 1 205 29 29 VAL N N 123.47 0.380 1 206 30 30 ALA H H 8.04 0.014 1 207 30 30 ALA HA H 4.22 0.014 1 208 30 30 ALA HB H 0.91 0.014 1 209 30 30 ALA C C 175.69 0.590 1 210 30 30 ALA CA C 52.62 0.590 1 211 30 30 ALA CB C 18.66 0.590 1 212 30 30 ALA N N 127.55 0.380 1 213 31 31 ALA H H 8.1 0.014 1 214 31 31 ALA HA H 4.23 0.014 1 215 31 31 ALA HB H 0.92 0.014 1 216 31 31 ALA C C 175.93 0.590 1 217 31 31 ALA CA C 52.64 0.590 1 218 31 31 ALA CB C 18.7 0.590 1 219 31 31 ALA N N 123.75 0.380 1 220 32 32 ALA H H 8.12 0.014 1 221 32 32 ALA HA H 4.23 0.014 1 222 32 32 ALA HB H 0.89 0.014 1 223 32 32 ALA C C 175.93 0.590 1 224 32 32 ALA CA C 52.64 0.590 1 225 32 32 ALA CB C 18.69 0.590 1 226 32 32 ALA N N 123.79 0.380 1 227 33 33 LYS H H 8.07 0.014 1 228 33 33 LYS HA H 4.2 0.014 1 229 33 33 LYS HB2 H 1.24 0.014 1 230 33 33 LYS HB3 H 1.24 0.014 1 231 33 33 LYS C C 174.35 0.590 1 232 33 33 LYS CA C 56.62 0.590 1 233 33 33 LYS CB C 32.54 0.590 1 234 33 33 LYS N N 120.7 0.380 1 235 34 34 PHE H H 8.11 0.014 1 236 34 34 PHE HA H 4.62 0.014 1 237 34 34 PHE HB2 H 2.88 0.014 2 238 34 34 PHE HB3 H 2.98 0.014 2 239 34 34 PHE C C 173.59 0.590 1 240 34 34 PHE CA C 57.89 0.590 1 241 34 34 PHE CB C 39.25 0.590 1 242 34 34 PHE N N 121.59 0.380 1 243 35 35 GLU H H 8.16 0.014 1 244 35 35 GLU HA H 4.36 0.014 1 245 35 35 GLU HB2 H 1.49 0.014 2 246 35 35 GLU HB3 H 1.63 0.014 2 247 35 35 GLU C C 173.6 0.590 1 248 35 35 GLU CA C 55.55 0.590 1 249 35 35 GLU CB C 28.53 0.590 1 250 35 35 GLU N N 122.68 0.380 1 251 36 36 SER H H 8.27 0.014 1 252 36 36 SER HA H 4.38 0.014 1 253 36 36 SER HB2 H 3.66 0.014 2 254 36 36 SER HB3 H 3.37 0.014 2 255 36 36 SER C C 172.09 0.590 1 256 36 36 SER CA C 58.59 0.590 1 257 36 36 SER CB C 63.67 0.590 1 258 36 36 SER N N 117.77 0.380 1 259 37 37 ASN H H 8.35 0.014 1 260 37 37 ASN HA H 4.7 0.014 1 261 37 37 ASN HB2 H 2.24 0.014 1 262 37 37 ASN HB3 H 2.24 0.014 1 263 37 37 ASN C C 172.82 0.590 1 264 37 37 ASN CA C 53.32 0.590 1 265 37 37 ASN CB C 38.54 0.590 1 266 37 37 ASN N N 121.28 0.380 1 267 38 38 PHE H H 8.15 0.014 1 268 38 38 PHE HA H 4.6 0.014 1 269 38 38 PHE HB2 H 2.85 0.014 2 270 38 38 PHE HB3 H 2.99 0.014 2 271 38 38 PHE C C 173.4 0.590 1 272 38 38 PHE CA C 58.01 0.590 1 273 38 38 PHE CB C 39.09 0.590 1 274 38 38 PHE N N 121.48 0.380 1 275 39 39 ASN H H 8.35 0.014 1 276 39 39 ASN HA H 4.76 0.014 1 277 39 39 ASN HB2 H 2.26 0.014 2 278 39 39 ASN HB3 H 2.39 0.014 2 279 39 39 ASN C C 173.38 0.590 1 280 39 39 ASN CA C 53.24 0.590 1 281 39 39 ASN CB C 38.49 0.590 1 282 39 39 ASN N N 121.25 0.380 1 283 40 40 THR H H 8.12 0.014 1 284 40 40 THR HA H 4.32 0.014 1 285 40 40 THR HB H 4.14 0.014 1 286 40 40 THR C C 172.64 0.590 1 287 40 40 THR CA C 62.13 0.590 1 288 40 40 THR CB C 69.5 0.590 1 289 40 40 THR N N 115.6 0.380 1 290 41 41 GLN H H 8.33 0.014 1 291 41 41 GLN HA H 4.35 0.014 1 292 41 41 GLN HB2 H 1.56 0.014 2 293 41 41 GLN HB3 H 1.68 0.014 2 294 41 41 GLN C C 173.78 0.590 1 295 41 41 GLN CA C 55.9 0.590 1 296 41 41 GLN CB C 28.96 0.590 1 297 41 41 GLN N N 123.18 0.380 1 298 42 42 ALA H H 8.28 0.014 1 299 42 42 ALA HA H 4.37 0.014 1 300 42 42 ALA HB H 0.96 0.014 1 301 42 42 ALA C C 175.89 0.590 1 302 42 42 ALA CA C 52.64 0.590 1 303 42 42 ALA CB C 18.82 0.590 1 304 42 42 ALA N N 125.97 0.380 1 305 43 43 THR H H 8.1 0.014 1 306 43 43 THR HA H 4.33 0.014 1 307 43 43 THR HB H 4.2 0.014 1 308 43 43 THR C C 172.26 0.590 1 309 43 43 THR CA C 61.89 0.590 1 310 43 43 THR CB C 69.7 0.590 1 311 43 43 THR N N 113.86 0.380 1 312 44 44 ASN H H 8.38 0.014 1 313 44 44 ASN HA H 4.75 0.014 1 314 44 44 ASN HB2 H 2.35 0.014 2 315 44 44 ASN HB3 H 2.38 0.014 2 316 44 44 ASN C C 173.04 0.590 1 317 44 44 ASN CA C 53.13 0.590 1 318 44 44 ASN CB C 38.46 0.590 1 319 44 44 ASN N N 122.09 0.380 1 320 45 45 ARG H H 8.33 0.014 1 321 45 45 ARG HA H 4.36 0.014 1 322 45 45 ARG HB2 H 1.3 0.014 2 323 45 45 ARG HB3 H 1.42 0.014 2 324 45 45 ARG C C 173.96 0.590 1 325 45 45 ARG CA C 56.14 0.590 1 326 45 45 ARG CB C 30.34 0.590 1 327 45 45 ARG N N 122.54 0.380 1 328 46 46 ASN H H 8.5 0.014 1 329 46 46 ASN HA H 4.8 0.014 1 330 46 46 ASN HB2 H 2.33 0.014 2 331 46 46 ASN HB3 H 2.42 0.014 2 332 46 46 ASN C C 173.57 0.590 1 333 46 46 ASN CA C 53.34 0.590 1 334 46 46 ASN CB C 38.49 0.590 1 335 46 46 ASN N N 120.7 0.380 1 336 47 47 THR H H 8.18 0.014 1 337 47 47 THR HA H 4.36 0.014 1 338 47 47 THR C C 172.57 0.590 1 339 47 47 THR CA C 61.9 0.590 1 340 47 47 THR CB C 69.47 0.590 1 341 47 47 THR N N 115.17 0.380 1 342 48 48 ASP H H 8.51 0.014 1 343 48 48 ASP HA H 4.76 0.014 1 344 48 48 ASP HB2 H 2.46 0.014 2 345 48 48 ASP HB3 H 2.79 0.014 2 346 48 48 ASP C C 173.49 0.590 1 347 48 48 ASP CA C 53.08 0.590 1 348 48 48 ASP CB C 37.67 0.590 1 349 48 48 ASP N N 121.95 0.380 1 350 49 49 GLY H H 8.39 0.014 1 351 49 49 GLY HA2 H 4.03 0.014 1 352 49 49 GLY HA3 H 4.03 0.014 1 353 49 49 GLY C C 172.15 0.590 1 354 49 49 GLY CA C 45.31 0.590 1 355 49 49 GLY N N 110.62 0.380 1 356 50 50 SER H H 8.18 0.014 1 357 50 50 SER HA H 4.54 0.014 1 358 50 50 SER HB2 H 3.46 0.014 2 359 50 50 SER HB3 H 3.43 0.014 2 360 50 50 SER C C 172.77 0.590 1 361 50 50 SER CA C 58.5 0.590 1 362 50 50 SER CB C 63.79 0.590 1 363 50 50 SER N N 116.63 0.380 1 364 51 51 THR H H 8.21 0.014 1 365 51 51 THR HA H 4.33 0.014 1 366 51 51 THR C C 172 0.590 1 367 51 51 THR CA C 61.89 0.590 1 368 51 51 THR CB C 69.59 0.590 1 369 51 51 THR N N 116.76 0.380 1 370 52 52 ASP H H 8.39 0.014 1 371 52 52 ASP HA H 4.75 0.014 1 372 52 52 ASP HB2 H 2.29 0.014 2 373 52 52 ASP HB3 H 2.42 0.014 2 374 52 52 ASP C C 172.6 0.590 1 375 52 52 ASP CA C 53.01 0.590 1 376 52 52 ASP CB C 38.33 0.590 1 377 52 52 ASP N N 122.12 0.380 1 378 53 53 TYR H H 8.14 0.014 1 379 53 53 TYR HA H 4.5 0.014 1 380 53 53 TYR HB2 H 2.78 0.014 2 381 53 53 TYR HB3 H 2.93 0.014 2 382 53 53 TYR C C 174.25 0.590 1 383 53 53 TYR CA C 58.52 0.590 1 384 53 53 TYR CB C 38.11 0.590 1 385 53 53 TYR N N 121.98 0.380 1 386 54 54 GLY H H 8.28 0.014 1 387 54 54 GLY HA2 H 3.93 0.014 1 388 54 54 GLY HA3 H 3.93 0.014 1 389 54 54 GLY C C 172.09 0.590 1 390 54 54 GLY CA C 45.37 0.590 1 391 54 54 GLY N N 110.88 0.380 1 392 55 55 ILE H H 7.85 0.014 1 393 55 55 ILE HA H 4.18 0.014 1 394 55 55 ILE HB H 1.43 0.014 1 395 55 55 ILE C C 174.2 0.590 1 396 55 55 ILE CA C 61.41 0.590 1 397 55 55 ILE CB C 38.3 0.590 1 398 55 55 ILE N N 120.85 0.380 1 399 56 56 LEU H H 8.22 0.014 1 400 56 56 LEU HA H 4.37 0.014 1 401 56 56 LEU HB2 H 1.2 0.014 2 402 56 56 LEU HB3 H 1.1 0.014 2 403 56 56 LEU C C 175.15 0.590 1 404 56 56 LEU CA C 55.33 0.590 1 405 56 56 LEU CB C 42.01 0.590 1 406 56 56 LEU N N 126.06 0.380 1 407 57 57 GLN H H 8.27 0.014 1 408 57 57 GLN HA H 4.34 0.014 1 409 57 57 GLN C C 174.04 0.590 1 410 57 57 GLN CA C 55.66 0.590 1 411 57 57 GLN CB C 28.83 0.590 1 412 57 57 GLN N N 122.46 0.380 1 413 58 58 ILE H H 8.1 0.014 1 414 58 58 ILE HA H 4.06 0.014 1 415 58 58 ILE HB H 1.37 0.014 1 416 58 58 ILE C C 173.95 0.590 1 417 58 58 ILE CA C 61.74 0.590 1 418 58 58 ILE CB C 38.21 0.590 1 419 58 58 ILE N N 122.63 0.380 1 420 59 59 ASN H H 8.36 0.014 1 421 59 59 ASN HA H 4.75 0.014 1 422 59 59 ASN HB2 H 2.33 0.014 2 423 59 59 ASN HB3 H 2.65 0.014 2 424 59 59 ASN C C 173.27 0.590 1 425 59 59 ASN CA C 53.29 0.590 1 426 59 59 ASN CB C 38.41 0.590 1 427 59 59 ASN N N 122.71 0.380 1 428 60 60 SER H H 8.2 0.014 1 429 60 60 SER HA H 4.29 0.014 1 430 60 60 SER HB2 H 3.42 0.014 2 431 60 60 SER HB3 H 3.34 0.014 2 432 60 60 SER C C 172.83 0.590 1 433 60 60 SER CA C 58.95 0.590 1 434 60 60 SER CB C 63.54 0.590 1 435 60 60 SER N N 117.45 0.380 1 436 61 61 ARG H H 8.23 0.014 1 437 61 61 ARG HA H 4.07 0.014 1 438 61 61 ARG HB2 H 1.09 0.014 1 439 61 61 ARG HB3 H 1.09 0.014 1 440 61 61 ARG C C 174.34 0.590 1 441 61 61 ARG CA C 56.44 0.590 1 442 61 61 ARG CB C 29.5 0.590 1 443 61 61 ARG N N 123.34 0.380 1 444 62 62 TRP H H 7.82 0.014 1 445 62 62 TRP HA H 4.57 0.014 1 446 62 62 TRP HB2 H 2.75 0.014 1 447 62 62 TRP HB3 H 2.75 0.014 1 448 62 62 TRP C C 174.16 0.590 1 449 62 62 TRP CA C 57.71 0.590 1 450 62 62 TRP CB C 29.02 0.590 1 451 62 62 TRP N N 121.8 0.380 1 452 63 63 TRP H H 7.4 0.014 1 453 63 63 TRP HA H 4.47 0.014 1 454 63 63 TRP HB2 H 2.5 0.014 2 455 63 63 TRP HB3 H 1.95 0.014 2 456 63 63 TRP C C 173.82 0.590 1 457 63 63 TRP CA C 57.26 0.590 1 458 63 63 TRP CB C 28.96 0.590 1 459 63 63 TRP N N 121.87 0.380 1 460 64 64 ALA H H 7.72 0.014 1 461 64 64 ALA HA H 4.18 0.014 1 462 64 64 ALA HB H 0.77 0.014 1 463 64 64 ALA C C 175.3 0.590 1 464 64 64 ALA CA C 52.57 0.590 1 465 64 64 ALA CB C 18.66 0.590 1 466 64 64 ALA N N 125.22 0.380 1 467 65 65 ASN H H 8.11 0.014 1 468 65 65 ASN HA H 4.66 0.014 1 469 65 65 ASN HB2 H 2.23 0.014 2 470 65 65 ASN HB3 H 2.39 0.014 2 471 65 65 ASN C C 173.11 0.590 1 472 65 65 ASN CA C 53.16 0.590 1 473 65 65 ASN CB C 38.41 0.590 1 474 65 65 ASN N N 118.12 0.380 1 475 66 66 ASP H H 8.33 0.014 1 476 66 66 ASP HA H 4.66 0.014 1 477 66 66 ASP HB2 H 2.67 0.014 2 478 66 66 ASP HB3 H 2.76 0.014 2 479 66 66 ASP C C 173.35 0.590 1 480 66 66 ASP CA C 53.09 0.590 1 481 66 66 ASP CB C 37.56 0.590 1 482 66 66 ASP N N 119.53 0.380 1 483 67 67 GLY H H 8.32 0.014 1 484 67 67 GLY HA2 H 3.89 0.014 1 485 67 67 GLY HA3 H 3.89 0.014 1 486 67 67 GLY C C 171.94 0.590 1 487 67 67 GLY CA C 45.44 0.590 1 488 67 67 GLY N N 109.46 0.380 1 489 68 68 ARG H H 7.96 0.014 1 490 68 68 ARG HA H 4.45 0.014 1 491 68 68 ARG HB2 H 1.31 0.014 2 492 68 68 ARG HB3 H 1.39 0.014 2 493 68 68 ARG C C 174.13 0.590 1 494 68 68 ARG CA C 55.75 0.590 1 495 68 68 ARG CB C 30.63 0.590 1 496 68 68 ARG N N 120.99 0.380 1 497 69 69 THR H H 8.25 0.014 1 498 69 69 THR C C 170.91 0.590 1 499 69 69 THR CA C 59.82 0.590 1 500 69 69 THR CB C 69.51 0.590 1 501 69 69 THR N N 118.25 0.380 1 502 71 71 GLY H H 8.48 0.014 1 503 71 71 GLY HA2 H 4.01 0.014 1 504 71 71 GLY HA3 H 4.01 0.014 1 505 71 71 GLY C C 172.15 0.590 1 506 71 71 GLY CA C 45.13 0.590 1 507 71 71 GLY N N 110.54 0.380 1 508 72 72 SER H H 8.13 0.014 1 509 72 72 SER HA H 4.47 0.014 1 510 72 72 SER HB2 H 3.43 0.014 1 511 72 72 SER HB3 H 3.43 0.014 1 512 72 72 SER C C 172.58 0.590 1 513 72 72 SER CA C 58.53 0.590 1 514 72 72 SER CB C 63.83 0.590 1 515 72 72 SER N N 116.63 0.380 1 516 73 73 ARG H H 8.42 0.014 1 517 73 73 ARG HA H 4.36 0.014 1 518 73 73 ARG HB2 H 1.59 0.014 2 519 73 73 ARG HB3 H 1.69 0.014 2 520 73 73 ARG C C 173.72 0.590 1 521 73 73 ARG CA C 56.08 0.590 1 522 73 73 ARG CB C 30.42 0.590 1 523 73 73 ARG N N 123.75 0.380 1 524 74 74 ASN H H 8.44 0.014 1 525 74 74 ASN HA H 4.72 0.014 1 526 74 74 ASN HB2 H 2.26 0.014 2 527 74 74 ASN HB3 H 2.41 0.014 2 528 74 74 ASN C C 173.02 0.590 1 529 74 74 ASN CA C 53.09 0.590 1 530 74 74 ASN CB C 38.39 0.590 1 531 74 74 ASN N N 120.85 0.380 1 532 75 75 LEU H H 8.27 0.014 1 533 75 75 LEU HA H 4.35 0.014 1 534 75 75 LEU HB2 H 1.2 0.014 1 535 75 75 LEU HB3 H 1.2 0.014 1 536 75 75 LEU C C 174.92 0.590 1 537 75 75 LEU CA C 55.21 0.590 1 538 75 75 LEU CB C 41.98 0.590 1 539 75 75 LEU N N 124.28 0.380 1 540 76 76 ALA H H 8.19 0.014 1 541 76 76 ALA HA H 4.31 0.014 1 542 76 76 ALA HB H 0.93 0.014 1 543 76 76 ALA C C 175.17 0.590 1 544 76 76 ALA CA C 52.4 0.590 1 545 76 76 ALA CB C 18.87 0.590 1 546 76 76 ALA N N 124.58 0.380 1 547 77 77 ASN H H 8.28 0.014 1 548 77 77 ASN HA H 4.71 0.014 1 549 77 77 ASN HB2 H 2.25 0.014 2 550 77 77 ASN HB3 H 2.35 0.014 2 551 77 77 ASN C C 172.44 0.590 1 552 77 77 ASN CA C 52.73 0.590 1 553 77 77 ASN CB C 38.54 0.590 1 554 77 77 ASN N N 118.42 0.380 1 555 78 78 ILE H H 8.02 0.014 1 556 78 78 ILE C C 172.23 0.590 1 557 78 78 ILE CA C 58.66 0.590 1 558 78 78 ILE CB C 38.43 0.590 1 559 78 78 ILE N N 123.96 0.380 1 560 80 80 ALA H H 8.49 0.014 1 561 80 80 ALA HA H 4.26 0.014 1 562 80 80 ALA HB H 0.98 0.014 1 563 80 80 ALA C C 176.36 0.590 1 564 80 80 ALA CA C 53.16 0.590 1 565 80 80 ALA CB C 18.53 0.590 1 566 80 80 ALA N N 125.66 0.380 1 567 81 81 SER H H 8.26 0.014 1 568 81 81 SER HA H 4.37 0.014 1 569 81 81 SER HB2 H 3.46 0.014 2 570 81 81 SER HB3 H 3.4 0.014 2 571 81 81 SER C C 172.69 0.590 1 572 81 81 SER CA C 58.68 0.590 1 573 81 81 SER CB C 63.41 0.590 1 574 81 81 SER N N 114.97 0.380 1 575 82 82 ALA H H 8.23 0.014 1 576 82 82 ALA HA H 4.37 0.014 1 577 82 82 ALA HB H 0.96 0.014 1 578 82 82 ALA C C 175.75 0.590 1 579 82 82 ALA CA C 52.62 0.590 1 580 82 82 ALA CB C 18.78 0.590 1 581 82 82 ALA N N 126.97 0.380 1 582 83 83 LEU H H 7.98 0.014 1 583 83 83 LEU HA H 4.34 0.014 1 584 83 83 LEU HB2 H 1.21 0.014 1 585 83 83 LEU HB3 H 1.21 0.014 1 586 83 83 LEU C C 175.42 0.590 1 587 83 83 LEU CA C 55.38 0.590 1 588 83 83 LEU CB C 41.97 0.590 1 589 83 83 LEU N N 121.5 0.380 1 590 84 84 LEU H H 8.04 0.014 1 591 84 84 LEU HA H 4.42 0.014 1 592 84 84 LEU HB2 H 1.24 0.014 1 593 84 84 LEU HB3 H 1.24 0.014 1 594 84 84 LEU C C 175.59 0.590 1 595 84 84 LEU CA C 55.3 0.590 1 596 84 84 LEU CB C 42.04 0.590 1 597 84 84 LEU N N 123.18 0.380 1 598 85 85 SER H H 8.23 0.014 1 599 85 85 SER HA H 4.45 0.014 1 600 85 85 SER HB2 H 3.48 0.014 2 601 85 85 SER HB3 H 3.42 0.014 2 602 85 85 SER C C 172.7 0.590 1 603 85 85 SER CA C 58.69 0.590 1 604 85 85 SER CB C 63.57 0.590 1 605 85 85 SER N N 117.14 0.380 1 606 86 86 SER H H 8.27 0.014 1 607 86 86 SER HA H 4.49 0.014 1 608 86 86 SER HB2 H 3.48 0.014 2 609 86 86 SER HB3 H 3.43 0.014 2 610 86 86 SER C C 172.3 0.590 1 611 86 86 SER CA C 58.68 0.590 1 612 86 86 SER CB C 63.59 0.590 1 613 86 86 SER N N 118.36 0.380 1 614 87 87 ASP H H 8.4 0.014 1 615 87 87 ASP HA H 4.8 0.014 1 616 87 87 ASP HB2 H 2.42 0.014 2 617 87 87 ASP HB3 H 2.5 0.014 2 618 87 87 ASP C C 173.12 0.590 1 619 87 87 ASP CA C 53.01 0.590 1 620 87 87 ASP CB C 37.58 0.590 1 621 87 87 ASP N N 121.99 0.380 1 622 88 88 ILE H H 8.08 0.014 1 623 88 88 ILE HA H 4.23 0.014 1 624 88 88 ILE HB H 1.48 0.014 1 625 88 88 ILE C C 174.51 0.590 1 626 88 88 ILE CA C 61.77 0.590 1 627 88 88 ILE CB C 38.16 0.590 1 628 88 88 ILE N N 122.49 0.380 1 629 89 89 THR H H 8.17 0.014 1 630 89 89 THR HA H 4.3 0.014 1 631 89 89 THR HB H 4.13 0.014 1 632 89 89 THR C C 172.27 0.590 1 633 89 89 THR CA C 62.07 0.590 1 634 89 89 THR CB C 69.54 0.590 1 635 89 89 THR N N 119.2 0.380 1 636 90 90 ALA H H 8.26 0.014 1 637 90 90 ALA HA H 4.37 0.014 1 638 90 90 ALA HB H 0.98 0.014 1 639 90 90 ALA C C 175.91 0.590 1 640 90 90 ALA CA C 52.7 0.590 1 641 90 90 ALA CB C 18.84 0.590 1 642 90 90 ALA N N 127.34 0.380 1 643 91 91 SER H H 8.28 0.014 1 644 91 91 SER HA H 4.48 0.014 1 645 91 91 SER HB2 H 3.93 0.014 2 646 91 91 SER HB3 H 3.75 0.014 2 647 91 91 SER C C 172.98 0.590 1 648 91 91 SER CA C 58.65 0.590 1 649 91 91 SER CB C 63.57 0.590 1 650 91 91 SER N N 116.55 0.380 1 651 92 92 VAL H H 8.18 0.014 1 652 92 92 VAL HA H 4.12 0.014 1 653 92 92 VAL HB H 1.67 0.014 1 654 92 92 VAL C C 174.18 0.590 1 655 92 92 VAL CA C 62.93 0.590 1 656 92 92 VAL CB C 32.24 0.590 1 657 92 92 VAL N N 123.21 0.380 1 658 93 93 ASN H H 8.43 0.014 1 659 93 93 ASN HA H 4.71 0.014 1 660 93 93 ASN HB2 H 2.6 0.014 2 661 93 93 ASN HB3 H 2.69 0.014 2 662 93 93 ASN C C 173.23 0.590 1 663 93 93 ASN CA C 53.44 0.590 1 664 93 93 ASN CB C 38.48 0.590 1 665 93 93 ASN N N 122.59 0.380 1 666 94 94 ALA H H 8.21 0.014 1 667 94 94 ALA HA H 4.29 0.014 1 668 94 94 ALA HB H 0.97 0.014 1 669 94 94 ALA C C 175.6 0.590 1 670 94 94 ALA CA C 52.74 0.590 1 671 94 94 ALA CB C 18.74 0.590 1 672 94 94 ALA N N 125.74 0.380 1 673 95 95 ALA H H 8.15 0.014 1 674 95 95 ALA HA H 4.3 0.014 1 675 95 95 ALA HB H 0.97 0.014 1 676 95 95 ALA C C 175.81 0.590 1 677 95 95 ALA CA C 52.6 0.590 1 678 95 95 ALA CB C 18.7 0.590 1 679 95 95 ALA N N 123.6 0.380 1 680 96 96 LYS H H 8.11 0.014 1 681 96 96 LYS HA H 4.29 0.014 1 682 96 96 LYS HB2 H 1.32 0.014 1 683 96 96 LYS HB3 H 1.32 0.014 1 684 96 96 LYS C C 174.38 0.590 1 685 96 96 LYS CA C 56.25 0.590 1 686 96 96 LYS CB C 32.73 0.590 1 687 96 96 LYS N N 121.23 0.380 1 688 97 97 LYS H H 8.21 0.014 1 689 97 97 LYS HA H 4.34 0.014 1 690 97 97 LYS HB2 H 1.31 0.014 1 691 97 97 LYS HB3 H 1.31 0.014 1 692 97 97 LYS C C 174.16 0.590 1 693 97 97 LYS CA C 56.18 0.590 1 694 97 97 LYS CB C 32.69 0.590 1 695 97 97 LYS N N 123.85 0.380 1 696 98 98 ILE H H 8.23 0.014 1 697 98 98 ILE HA H 4.2 0.014 1 698 98 98 ILE HB H 1.4 0.014 1 699 98 98 ILE C C 174.17 0.590 1 700 98 98 ILE CA C 60.94 0.590 1 701 98 98 ILE CB C 38.3 0.590 1 702 98 98 ILE N N 124.42 0.380 1 703 99 99 VAL H H 8.32 0.014 1 704 99 99 VAL HA H 4.2 0.014 1 705 99 99 VAL C C 173.9 0.590 1 706 99 99 VAL CA C 62.09 0.590 1 707 99 99 VAL CB C 32.53 0.590 1 708 99 99 VAL N N 126.35 0.380 1 709 100 100 SER H H 8.46 0.014 1 710 100 100 SER HA H 4.53 0.014 1 711 100 100 SER HB2 H 3.71 0.014 2 712 100 100 SER HB3 H 3.4 0.014 2 713 100 100 SER C C 172.19 0.590 1 714 100 100 SER CA C 58.03 0.590 1 715 100 100 SER CB C 63.75 0.590 1 716 100 100 SER N N 120.92 0.380 1 717 101 101 ASP H H 8.58 0.014 1 718 101 101 ASP HA H 4.83 0.014 1 719 101 101 ASP HB2 H 2.77 0.014 1 720 101 101 ASP HB3 H 2.77 0.014 1 721 101 101 ASP C C 173.47 0.590 1 722 101 101 ASP CA C 52.68 0.590 1 723 101 101 ASP CB C 37.7 0.590 1 724 101 101 ASP N N 122.59 0.380 1 725 102 102 GLY H H 8.41 0.014 1 726 102 102 GLY HA2 H 4.01 0.014 1 727 102 102 GLY HA3 H 4.01 0.014 1 728 102 102 GLY C C 171.91 0.590 1 729 102 102 GLY CA C 45.44 0.590 1 730 102 102 GLY N N 110.46 0.380 1 731 103 103 ASN H H 8.36 0.014 1 732 103 103 ASN HA H 4.77 0.014 1 733 103 103 ASN HB2 H 2.38 0.014 1 734 103 103 ASN HB3 H 2.38 0.014 1 735 103 103 ASN C C 173.86 0.590 1 736 103 103 ASN CA C 53.19 0.590 1 737 103 103 ASN CB C 38.62 0.590 1 738 103 103 ASN N N 119.71 0.380 1 739 104 104 GLY H H 8.48 0.014 1 740 104 104 GLY HA2 H 4 0.014 1 741 104 104 GLY HA3 H 4 0.014 1 742 104 104 GLY C C 172.46 0.590 1 743 104 104 GLY CA C 45.36 0.590 1 744 104 104 GLY N N 110.41 0.380 1 745 105 105 MET H H 8.22 0.014 1 746 105 105 MET HA H 4.47 0.014 1 747 105 105 MET HB2 H 1.57 0.014 1 748 105 105 MET HB3 H 1.57 0.014 1 749 105 105 MET C C 174.23 0.590 1 750 105 105 MET CA C 55.73 0.590 1 751 105 105 MET CB C 32.19 0.590 1 752 105 105 MET N N 120.99 0.380 1 753 106 106 ASN H H 8.41 0.014 1 754 106 106 ASN HA H 4.64 0.014 1 755 106 106 ASN HB2 H 2.28 0.014 1 756 106 106 ASN HB3 H 2.28 0.014 1 757 106 106 ASN C C 173.35 0.590 1 758 106 106 ASN CA C 53.73 0.590 1 759 106 106 ASN CB C 38.29 0.590 1 760 106 106 ASN N N 120.43 0.380 1 761 107 107 ALA H H 8.21 0.014 1 762 107 107 ALA HA H 4.25 0.014 1 763 107 107 ALA HB H 0.88 0.014 1 764 107 107 ALA C C 175.81 0.590 1 765 107 107 ALA CA C 53.46 0.590 1 766 107 107 ALA CB C 18.51 0.590 1 767 107 107 ALA N N 124.94 0.380 1 768 108 108 TRP H H 8.05 0.014 1 769 108 108 TRP HA H 4.58 0.014 1 770 108 108 TRP HB2 H 2.87 0.014 2 771 108 108 TRP HB3 H 2.82 0.014 2 772 108 108 TRP C C 174.63 0.590 1 773 108 108 TRP CA C 58.35 0.590 1 774 108 108 TRP CB C 28.9 0.590 1 775 108 108 TRP N N 120.93 0.380 1 776 109 109 VAL H H 7.77 0.014 1 777 109 109 VAL HA H 3.78 0.014 1 778 109 109 VAL HB H 1.45 0.014 1 779 109 109 VAL C C 174.21 0.590 1 780 109 109 VAL CA C 63.42 0.590 1 781 109 109 VAL CB C 32.34 0.590 1 782 109 109 VAL N N 122.35 0.380 1 783 110 110 ALA H H 8.03 0.014 1 784 110 110 ALA HA H 4.13 0.014 1 785 110 110 ALA HB H 0.92 0.014 1 786 110 110 ALA C C 176.46 0.590 1 787 110 110 ALA CA C 53.44 0.590 1 788 110 110 ALA CB C 18.33 0.590 1 789 110 110 ALA N N 125.82 0.380 1 790 111 111 TRP H H 7.91 0.014 1 791 111 111 TRP HA H 4.48 0.014 1 792 111 111 TRP HB2 H 2.86 0.014 1 793 111 111 TRP HB3 H 2.86 0.014 1 794 111 111 TRP C C 175.03 0.590 1 795 111 111 TRP CA C 58.37 0.590 1 796 111 111 TRP CB C 28.75 0.590 1 797 111 111 TRP N N 120.32 0.380 1 798 112 112 ARG H H 7.97 0.014 1 799 112 112 ARG HA H 3.96 0.014 1 800 112 112 ARG HB2 H 1.09 0.014 2 801 112 112 ARG HB3 H 1.21 0.014 2 802 112 112 ARG C C 174.34 0.590 1 803 112 112 ARG CA C 57.05 0.590 1 804 112 112 ARG CB C 29.92 0.590 1 805 112 112 ARG N N 122.18 0.380 1 806 113 113 ASN H H 8.1 0.014 1 807 113 113 ASN HA H 4.63 0.014 1 808 113 113 ASN HB2 H 2.23 0.014 2 809 113 113 ASN HB3 H 2.4 0.014 2 810 113 113 ASN C C 173.26 0.590 1 811 113 113 ASN CA C 53.47 0.590 1 812 113 113 ASN CB C 38.36 0.590 1 813 113 113 ASN N N 119.17 0.380 1 814 114 114 ARG H H 7.91 0.014 1 815 114 114 ARG HA H 4.24 0.014 1 816 114 114 ARG HB2 H 1.45 0.014 1 817 114 114 ARG HB3 H 1.45 0.014 1 818 114 114 ARG C C 173.99 0.590 1 819 114 114 ARG CA C 56.44 0.590 1 820 114 114 ARG CB C 30.17 0.590 1 821 114 114 ARG N N 122.14 0.380 1 822 115 115 ALA H H 8.18 0.014 1 823 115 115 ALA HA H 4.28 0.014 1 824 115 115 ALA HB H 0.88 0.014 1 825 115 115 ALA C C 175.67 0.590 1 826 115 115 ALA CA C 52.56 0.590 1 827 115 115 ALA CB C 18.72 0.590 1 828 115 115 ALA N N 125.59 0.380 1 829 116 116 LYS H H 8.22 0.014 1 830 116 116 LYS HA H 4.29 0.014 1 831 116 116 LYS HB2 H 1.31 0.014 2 832 116 116 LYS HB3 H 1.39 0.014 2 833 116 116 LYS C C 175.07 0.590 1 834 116 116 LYS CA C 56.56 0.590 1 835 116 116 LYS CB C 32.65 0.590 1 836 116 116 LYS N N 121.58 0.380 1 837 117 117 GLY H H 8.38 0.014 1 838 117 117 GLY HA2 H 4.05 0.014 1 839 117 117 GLY HA3 H 4.05 0.014 1 840 117 117 GLY C C 172.13 0.590 1 841 117 117 GLY CA C 45.15 0.590 1 842 117 117 GLY N N 110.91 0.380 1 843 118 118 THR H H 8.07 0.014 1 844 118 118 THR HA H 4.39 0.014 1 845 118 118 THR HB H 3.78 0.014 1 846 118 118 THR C C 172.23 0.590 1 847 118 118 THR CA C 61.82 0.590 1 848 118 118 THR CB C 69.75 0.590 1 849 118 118 THR N N 114.32 0.380 1 850 119 119 ASP H H 8.57 0.014 1 851 119 119 ASP HA H 4.8 0.014 1 852 119 119 ASP HB2 H 2.39 0.014 2 853 119 119 ASP HB3 H 2.5 0.014 2 854 119 119 ASP C C 172.94 0.590 1 855 119 119 ASP CA C 52.68 0.590 1 856 119 119 ASP CB C 37.71 0.590 1 857 119 119 ASP N N 122.63 0.380 1 858 120 120 VAL H H 8.1 0.014 1 859 120 120 VAL HA H 4.02 0.014 1 860 120 120 VAL HB H 1.59 0.014 1 861 120 120 VAL C C 174.12 0.590 1 862 120 120 VAL CA C 62.77 0.590 1 863 120 120 VAL CB C 32.19 0.590 1 864 120 120 VAL N N 122.04 0.380 1 865 121 121 GLN H H 8.37 0.014 1 866 121 121 GLN C C 173.69 0.590 1 867 121 121 GLN CA C 55.97 0.590 1 868 121 121 GLN CB C 28.67 0.590 1 869 121 121 GLN N N 124.49 0.380 1 870 122 122 ALA HB H 0.89 0.014 1 871 123 123 TRP H H 8 0.014 1 872 123 123 TRP HA H 4.68 0.014 1 873 123 123 TRP HB2 H 3.09 0.014 2 874 123 123 TRP HB3 H 2.78 0.014 2 875 123 123 TRP C C 174.09 0.590 1 876 123 123 TRP CA C 57.2 0.590 1 877 123 123 TRP CB C 29.08 0.590 1 878 123 123 TRP N N 120.96 0.380 1 879 124 124 ILE H H 7.88 0.014 1 880 124 124 ILE HA H 4.04 0.014 1 881 124 124 ILE HB H 1.29 0.014 1 882 124 124 ILE C C 173.73 0.590 1 883 124 124 ILE CA C 61.11 0.590 1 884 124 124 ILE CB C 38.43 0.590 1 885 124 124 ILE N N 124.16 0.380 1 886 125 125 ARG H H 8.19 0.014 1 887 125 125 ARG HA H 4.14 0.014 1 888 125 125 ARG HB2 H 1.28 0.014 2 889 125 125 ARG HB3 H 1.36 0.014 2 890 125 125 ARG C C 174.63 0.590 1 891 125 125 ARG CA C 56.5 0.590 1 892 125 125 ARG CB C 30.07 0.590 1 893 125 125 ARG N N 125.59 0.380 1 894 126 126 GLY H H 8.33 0.014 1 895 126 126 GLY HA2 H 3.97 0.014 1 896 126 126 GLY HA3 H 3.97 0.014 1 897 126 126 GLY C C 171.53 0.590 1 898 126 126 GLY CA C 45 0.590 1 899 126 126 GLY N N 111.2 0.380 1 900 127 127 ALA H H 8.07 0.014 1 901 127 127 ALA HA H 4.33 0.014 1 902 127 127 ALA HB H 0.9 0.014 1 903 127 127 ALA C C 175.24 0.590 1 904 127 127 ALA CA C 52.26 0.590 1 905 127 127 ALA CB C 19.13 0.590 1 906 127 127 ALA N N 124.83 0.380 1 907 128 128 ARG H H 8.3 0.014 1 908 128 128 ARG HA H 4.33 0.014 1 909 128 128 ARG C C 173.98 0.590 1 910 128 128 ARG CA C 55.72 0.590 1 911 128 128 ARG CB C 30.36 0.590 1 912 128 128 ARG N N 121.51 0.380 1 913 129 129 LEU H H 8.39 0.014 1 914 129 129 LEU C C 176.97 0.590 1 915 129 129 LEU CA C 53.98 0.590 1 916 129 129 LEU CB C 41.69 0.590 1 917 129 129 LEU N N 125.83 0.380 1 stop_ save_