data_4162 #Corrected using PDB structure: 1EPFC # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 47 P HA 4.93 4.23 # 58 D HA 4.15 3.37 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 24 C CB 40.66 46.35 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 58 D H 8.29 6.05 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 0.35 -0.12 -0.85 2.28 0.10 # #bmr4162.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4162.str file): #HA CA CB CO N HN #N/A +0.12 +0.12 -0.85 +2.28 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.15 +/-0.14 +/-0.44 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.839 0.971 0.994 0.792 0.897 0.670 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.152 0.756 0.708 0.686 2.131 0.264 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Resonance Assignment of the Neural Cell Adhesion Molecule Module-1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jensen Peter H. . 2 Thomsen Niels K. . 3 Soroka Vladislav . . 4 Berezin Vladimir . . 5 Bock Elisabeth . . 6 Poulsen Flemming M. . stop_ _BMRB_accession_number 4162 _BMRB_flat_file_name bmr4162.str _Entry_type new _Submission_date 1998-07-14 _Accession_date 1998-07-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 575 '13C chemical shifts' 377 '15N chemical shifts' 112 stop_ loop_ _Related_BMRB_accession_number _Relationship 4143 'Neural Cell Adhesion Molecule module 2' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Jensen, P. H., Thomsen, N. K., Soroka, V., Berezin, V., Bock, E., and Poulsen, F. M., "1H, 13C and 15N Resonance Assignment of the Neural Cell Adhesion Molecule Module-1," J. Biomol. NMR 14, 185-186 (1999). ; _Citation_title ; 1H, 13C and 15N Resonance Assignment of the Neural Cell Adhesion Molecule Module-1 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99356752 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jensen Peter H. . 2 Thomsen Niels K. . 3 Soroka Vladislav . . 4 Berezin Vladimir . . 5 Bock Elisabeth . . 6 Poulsen Flemming M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 14 _Page_first 185 _Page_last 186 _Year 1999 loop_ _Keyword NMR 'nuclear magnetic resonance' protein 'NCAM' 'Neural Cell Adhesion Molecule' 'M1' 'Module 1' stop_ save_ ################################## # Molecular system description # ################################## save_system_NCAM_M1 _Saveframe_category molecular_system _Mol_system_name 'Neural cell adhesion molecule module 1' _Abbreviation_common 'NCAM M1' loop_ _Mol_system_component_name _Mol_label 'NCAM M1' $NCAM_M1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Cell adhesion' 'Homophilic binding' 'Heterophilic binding' stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1EPF "A Chain A, Crystal Structure Of The Two N-Terminal Immunoglobulin Domains Of The Neural Cell Adhesion Molecule (Ncam)" . PDB 2NCM "Neural Cell Adhesion Molecule, Nmr, 20 Structures" . stop_ save_ ######################## # Monomeric polymers # ######################## save_NCAM_M1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neural cell adhesion molecule module 1' _Abbreviation_common 'NCAM M1' _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; RVLQVDIVPSQGEISVGESK FFLCQVAGDAKDKDISWFSP NGEKLSPNQQRISVVWNDDD SSTLTIYNANIDDAGIYKCV VTAEDGTQSEATVNVKIFQ ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 VAL 3 LEU 4 GLN 5 VAL 6 ASP 7 ILE 8 VAL 9 PRO 10 SER 11 GLN 12 GLY 13 GLU 14 ILE 15 SER 16 VAL 17 GLY 18 GLU 19 SER 20 LYS 21 PHE 22 PHE 23 LEU 24 CYS 25 GLN 26 VAL 27 ALA 28 GLY 29 ASP 30 ALA 31 LYS 32 ASP 33 LYS 34 ASP 35 ILE 36 SER 37 TRP 38 PHE 39 SER 40 PRO 41 ASN 42 GLY 43 GLU 44 LYS 45 LEU 46 SER 47 PRO 48 ASN 49 GLN 50 GLN 51 ARG 52 ILE 53 SER 54 VAL 55 VAL 56 TRP 57 ASN 58 ASP 59 ASP 60 ASP 61 SER 62 SER 63 THR 64 LEU 65 THR 66 ILE 67 TYR 68 ASN 69 ALA 70 ASN 71 ILE 72 ASP 73 ASP 74 ALA 75 GLY 76 ILE 77 TYR 78 LYS 79 CYS 80 VAL 81 VAL 82 THR 83 ALA 84 GLU 85 ASP 86 GLY 87 THR 88 GLN 89 SER 90 GLU 91 ALA 92 THR 93 VAL 94 ASN 95 VAL 96 LYS 97 ILE 98 PHE 99 GLN stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2NCM "Neural Cell Adhesion Molecule, Nmr, 20Structures" 100.00 99 100 100 2e-51 PDB 1EPF "A Chain A, Crystal Structure Of The TwoN-Terminal Immunoglobulin Domains Of The Neural CellAdhesion Molecule (Ncam)" 51.83 191 100 100 2e-51 PDB 1QZ1 "A Chain A, Crystal Structure Of The Ig 1-2-3Fragment Of Ncam" 34.02 291 100 100 2e-51 DBJ BAC34554.1 "unnamed protein product [Mus musculus]" 11.81 838 100 100 2e-50 DBJ BAC38551.1 "unnamed protein product [Mus musculus]" 11.81 838 100 100 2e-50 EMBL CAA33148.1 "cell adhesion molecule (AA 1 - 681)(2262 is 1st base in codon) [Mus musculus]" 14.54 681 99 100 4e-50 EMBL CAA68263.1 "unnamed protein product [Mus musculus]" 13.66 725 100 100 2e-50 EMBL CAA29809.1 "unnamed protein product [Rattusnorvegicus]" 11.54 858 100 100 2e-50 GenBank AAH11310.1 "Ncam1 protein [Mus musculus]" 16.36 605 100 100 2e-50 PIR IJMSNG "neural cell adhesion molecule 1 precursor,GPI-anchored splice form - mouse" 13.66 725 100 100 2e-50 PIR IJRTNC "neural cell adhesion molecule short domainform precursor - rat" 11.54 858 100 100 2e-50 PIR IJMSNL "neural cell adhesion molecule 1 precursor,long domain splice form - mouse" 8.88 1115 100 100 2e-50 REF NP_035005.1 "neural cell adhesion molecule 1 [Musmusculus]" 13.66 725 100 100 2e-50 REF NP_113709.1 "neural cell adhesion molecule 1; celladhesion molecule, neural (CD56); cell adhesion moleculeneural (cD56) [Rattus norvegicus]" 11.54 858 100 100 2e-50 SWISS-PROT P13594 "NCA2_MOUSE Neural cell adhesion molecule 1, 120kDa isoform precursor (N-CAM 120) (NCAM-120)" 13.66 725 100 100 2e-50 SWISS-PROT P13596 "NCA1_RAT Neural cell adhesion molecule 1, 140kDa isoform precursor (N-CAM 140) (NCAM-140)" 11.54 858 100 100 2e-50 SWISS-PROT P13595 "NCA1_MOUSE Neural cell adhesion molecule 1, 180kDa isoform precursor (N-CAM 180) (NCAM-180)" 8.88 1115 100 100 2e-50 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_atom_name single disulfide $NCAM_M1 24 SG $NCAM_M1 79 SG 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 $NCAM_M1 Fungi 4922 Eukaryota Fungi Pichia pastoris 'strain His 4 GS-115' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $NCAM_M1 'purified from the natural source' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCAM_M1 2.0 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCAM_M1 1.0 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCAM_M1 1.0 mM '[U-15N; U-13C]' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name PRONTO _Version 970801 loop_ _Vendor _Address _Electronic_address 'Carlsberg A/S' 'gamle carlsberg vej 10, DK-2500 Valby' fmp@crc.dk stop_ loop_ _Task 'assignment' stop_ loop_ _Platform_vendor SGI stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _Indirect_shift_ratio DSS H 1 methyl ppm 0.00 internal direct . . C 13 . ppm . . . . . N 15 . ppm . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'NCAM M1' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ARG HA H 4.08 . 1 2 1 ARG HB2 H 1.81 . 2 3 1 ARG HB3 H 1.86 . 2 4 1 ARG HG2 H 1.56 . 2 5 1 ARG HG3 H 1.64 . 2 6 1 ARG HD2 H 3.12 . 2 7 1 ARG HD3 H 3.18 . 2 8 1 ARG HE H 7.48 . 1 9 1 ARG C C 172.05 . 1 10 1 ARG CA C 54.70 . 1 11 1 ARG CB C 31.07 . 1 12 1 ARG CG C 26.72 . 1 13 1 ARG CD C 42.95 . 1 14 1 ARG N N 124.93 . 1 15 1 ARG NE N 82.78 . 1 16 2 VAL H H 8.97 . 1 17 2 VAL HA H 4.02 . 1 18 2 VAL HB H 1.92 . 1 19 2 VAL HG1 H 0.86 . 1 20 2 VAL HG2 H 0.90 . 1 21 2 VAL C C 174.95 . 1 22 2 VAL CA C 62.45 . 1 23 2 VAL CB C 32.97 . 1 24 2 VAL CG1 C 21.27 . 2 25 2 VAL CG2 C 21.11 . 2 26 2 VAL N N 124.75 . 1 27 3 LEU H H 8.38 . 1 28 3 LEU HA H 4.61 . 1 29 3 LEU HB2 H 1.38 . 1 30 3 LEU HB3 H 1.38 . 1 31 3 LEU HG H 1.29 . 1 32 3 LEU HD1 H 0.66 . 1 33 3 LEU HD2 H 0.66 . 1 34 3 LEU C C 173.25 . 1 35 3 LEU CA C 53.90 . 1 36 3 LEU CB C 43.87 . 1 37 3 LEU CG C 22.01 . 1 38 3 LEU CD1 C 25.61 . 1 39 3 LEU CD2 C 25.61 . 1 40 3 LEU N N 127.21 . 1 41 4 GLN H H 8.53 . 1 42 4 GLN HA H 4.46 . 1 43 4 GLN HB2 H 1.93 . 2 44 4 GLN HB3 H 2.24 . 2 45 4 GLN HG2 H 2.23 . 1 46 4 GLN HG3 H 2.23 . 1 47 4 GLN HE21 H 6.68 . 2 48 4 GLN HE22 H 7.87 . 2 49 4 GLN C C 173.35 . 1 50 4 GLN CA C 54.75 . 1 51 4 GLN CB C 30.83 . 1 52 4 GLN CG C 33.74 . 1 53 4 GLN N N 124.46 . 1 54 4 GLN NE2 N 111.38 . 1 55 5 VAL H H 8.34 . 1 56 5 VAL HA H 4.71 . 1 57 5 VAL HB H 1.58 . 1 58 5 VAL HG1 H 0.63 . 1 59 5 VAL HG2 H 0.61 . 1 60 5 VAL C C 173.15 . 1 61 5 VAL CA C 60.31 . 1 62 5 VAL CB C 34.46 . 1 63 5 VAL CG1 C 22.58 . 1 64 5 VAL CG2 C 22.58 . 1 65 5 VAL N N 125.97 . 1 66 6 ASP H H 8.52 . 1 67 6 ASP HA H 4.89 . 1 68 6 ASP HB2 H 2.38 . 2 69 6 ASP HB3 H 2.45 . 2 70 6 ASP C C 173.45 . 1 71 6 ASP CA C 53.00 . 1 72 6 ASP CB C 45.03 . 1 73 6 ASP N N 125.13 . 1 74 7 ILE H H 8.33 . 1 75 7 ILE HA H 5.30 . 1 76 7 ILE HB H 1.38 . 1 77 7 ILE HG12 H 0.62 . 2 78 7 ILE HG13 H 1.36 . 2 79 7 ILE HG2 H 1.01 . 1 80 7 ILE HD1 H 0.52 . 1 81 7 ILE C C 175.05 . 1 82 7 ILE CA C 59.46 . 1 83 7 ILE CB C 40.50 . 1 84 7 ILE CG1 C 28.14 . 1 85 7 ILE CG2 C 19.09 . 1 86 7 ILE CD1 C 14.67 . 1 87 7 ILE N N 120.81 . 1 88 8 VAL H H 9.12 . 1 89 8 VAL HA H 4.46 . 1 90 8 VAL HB H 2.02 . 1 91 8 VAL HG1 H 0.95 . 1 92 8 VAL HG2 H 0.88 . 1 93 8 VAL CA C 58.13 . 1 94 8 VAL CB C 35.75 . 1 95 8 VAL CG1 C 21.29 . 2 96 8 VAL CG2 C 21.11 . 2 97 8 VAL N N 126.40 . 1 98 9 PRO HA H 5.01 . 1 99 9 PRO HB2 H 2.44 . 2 100 9 PRO HB3 H 2.52 . 2 101 9 PRO HG2 H 1.85 . 1 102 9 PRO HG3 H 1.85 . 1 103 9 PRO HD2 H 3.33 . 2 104 9 PRO HD3 H 3.84 . 2 105 9 PRO C C 174.65 . 1 106 9 PRO CA C 63.32 . 1 107 9 PRO CB C 34.88 . 1 108 9 PRO CG C 25.24 . 1 109 9 PRO CD C 49.61 . 1 110 10 SER H H 8.37 . 1 111 10 SER HA H 4.32 . 1 112 10 SER HB2 H 4.23 . 2 113 10 SER HB3 H 4.12 . 2 114 10 SER C C 174.95 . 1 115 10 SER CA C 59.17 . 1 116 10 SER CB C 63.14 . 1 117 10 SER N N 109.29 . 1 118 11 GLN H H 7.66 . 1 119 11 GLN HA H 4.70 . 1 120 11 GLN HB2 H 2.28 . 2 121 11 GLN HB3 H 2.15 . 2 122 11 GLN HG2 H 2.36 . 1 123 11 GLN HG3 H 2.36 . 1 124 11 GLN HE21 H 6.84 . 2 125 11 GLN HE22 H 7.62 . 2 126 11 GLN C C 174.65 . 1 127 11 GLN CA C 54.75 . 1 128 11 GLN CB C 33.87 . 1 129 11 GLN CG C 30.99 . 1 130 11 GLN N N 118.74 . 1 131 11 GLN NE2 N 110.07 . 1 132 12 GLY H H 8.65 . 1 133 12 GLY HA2 H 3.52 . 2 134 12 GLY HA3 H 4.64 . 2 135 12 GLY C C 171.15 . 1 136 12 GLY CA C 45.56 . 1 137 12 GLY N N 108.33 . 1 138 13 GLU H H 8.50 . 1 139 13 GLU HA H 5.22 . 1 140 13 GLU HB2 H 1.94 . 2 141 13 GLU HB3 H 1.85 . 2 142 13 GLU HG2 H 2.18 . 1 143 13 GLU HG3 H 2.18 . 1 144 13 GLU C C 175.05 . 1 145 13 GLU CA C 55.20 . 1 146 13 GLU CB C 31.62 . 1 147 13 GLU CG C 36.51 . 1 148 13 GLU N N 123.96 . 1 149 14 ILE H H 8.67 . 1 150 14 ILE HA H 4.30 . 1 151 14 ILE HB H 1.46 . 1 152 14 ILE HG12 H 0.65 . 2 153 14 ILE HG13 H 1.39 . 2 154 14 ILE HG2 H 0.77 . 1 155 14 ILE HD1 H 0.58 . 1 156 14 ILE C C 174.85 . 1 157 14 ILE CA C 59.97 . 1 158 14 ILE CB C 41.56 . 1 159 14 ILE CG1 C 26.24 . 1 160 14 ILE CG2 C 18.72 . 1 161 14 ILE CD1 C 15.53 . 1 162 14 ILE N N 122.74 . 1 163 15 SER H H 8.62 . 1 164 15 SER HA H 4.76 . 1 165 15 SER HB2 H 3.74 . 2 166 15 SER HB3 H 3.50 . 2 167 15 SER C C 174.45 . 1 168 15 SER CA C 57.81 . 1 169 15 SER CB C 63.46 . 1 170 15 SER N N 122.46 . 1 171 16 VAL H H 8.14 . 1 172 16 VAL HA H 3.41 . 1 173 16 VAL HB H 1.93 . 1 174 16 VAL HG1 H 0.92 . 1 175 16 VAL HG2 H 0.96 . 1 176 16 VAL C C 177.65 . 1 177 16 VAL CA C 64.45 . 1 178 16 VAL CB C 32.05 . 1 179 16 VAL CG1 C 23.07 . 2 180 16 VAL CG2 C 21.89 . 2 181 16 VAL N N 121.98 . 1 182 17 GLY H H 9.74 . 1 183 17 GLY HA2 H 3.79 . 2 184 17 GLY HA3 H 4.31 . 2 185 17 GLY C C 174.65 . 1 186 17 GLY CA C 44.58 . 1 187 17 GLY N N 115.76 . 1 188 18 GLU H H 8.11 . 1 189 18 GLU HA H 4.51 . 1 190 18 GLU HB2 H 2.18 . 1 191 18 GLU HB3 H 2.18 . 1 192 18 GLU HG2 H 2.13 . 2 193 18 GLU HG3 H 2.26 . 2 194 18 GLU C C 173.75 . 1 195 18 GLU CA C 55.51 . 1 196 18 GLU CB C 30.81 . 1 197 18 GLU CG C 37.11 . 1 198 18 GLU N N 122.10 . 1 199 19 SER H H 7.96 . 1 200 19 SER HA H 5.60 . 1 201 19 SER HB2 H 3.66 . 1 202 19 SER HB3 H 3.66 . 1 203 19 SER C C 174.25 . 1 204 19 SER CA C 55.52 . 1 205 19 SER CB C 65.83 . 1 206 19 SER N N 111.58 . 1 207 20 LYS H H 8.32 . 1 208 20 LYS HA H 4.13 . 1 209 20 LYS HB2 H 1.26 . 2 210 20 LYS HB3 H 1.43 . 2 211 20 LYS HG2 H 0.74 . 2 212 20 LYS HG3 H 0.96 . 2 213 20 LYS HD2 H 1.48 . 1 214 20 LYS HD3 H 1.48 . 1 215 20 LYS HE2 H 2.65 . 2 216 20 LYS HE3 H 2.97 . 2 217 20 LYS HZ H 9.90 . 1 218 20 LYS C C 172.05 . 1 219 20 LYS CA C 55.67 . 1 220 20 LYS CB C 37.11 . 1 221 20 LYS CG C 25.87 . 1 222 20 LYS CD C 29.13 . 1 223 20 LYS CE C 41.85 . 1 224 20 LYS N N 123.61 . 1 225 21 PHE H H 6.65 . 1 226 21 PHE HA H 5.69 . 1 227 21 PHE HB2 H 2.66 . 2 228 21 PHE HB3 H 2.72 . 2 229 21 PHE HD1 H 6.87 . 1 230 21 PHE HD2 H 6.87 . 1 231 21 PHE HE1 H 7.17 . 1 232 21 PHE HE2 H 7.17 . 1 233 21 PHE HZ H 7.21 . 1 234 21 PHE C C 173.55 . 1 235 21 PHE CA C 53.27 . 1 236 21 PHE CB C 41.83 . 1 237 21 PHE N N 118.95 . 1 238 22 PHE H H 9.20 . 1 239 22 PHE HA H 4.77 . 1 240 22 PHE HB2 H 2.58 . 2 241 22 PHE HB3 H 2.84 . 2 242 22 PHE HD1 H 6.95 . 1 243 22 PHE HD2 H 6.95 . 1 244 22 PHE HE1 H 6.61 . 1 245 22 PHE HE2 H 6.61 . 1 246 22 PHE HZ H 6.53 . 1 247 22 PHE C C 173.35 . 1 248 22 PHE CA C 56.50 . 1 249 22 PHE CB C 42.35 . 1 250 22 PHE N N 118.05 . 1 251 23 LEU H H 9.06 . 1 252 23 LEU HA H 5.00 . 2 253 23 LEU HB2 H 1.52 . 2 254 23 LEU HB3 H 2.04 . 2 255 23 LEU HG H 1.37 . 2 256 23 LEU HD1 H 0.84 . 1 257 23 LEU HD2 H 0.84 . 1 258 23 LEU C C 174.85 . 1 259 23 LEU CA C 54.11 . 1 260 23 LEU CB C 45.19 . 1 261 23 LEU CG C 28.13 . 1 262 23 LEU CD1 C 24.56 . 2 263 23 LEU CD2 C 26.24 . 2 264 23 LEU N N 126.38 . 1 265 24 CYS H H 9.54 . 1 266 24 CYS HA H 5.09 . 1 267 24 CYS HB2 H 2.89 . 2 268 24 CYS HB3 H 3.10 . 2 269 24 CYS C C 172.15 . 1 270 24 CYS CA C 53.35 . 1 271 24 CYS CB C 40.90 . 1 272 24 CYS N N 127.41 . 1 273 25 GLN H H 9.06 . 1 274 25 GLN HA H 4.86 . 1 275 25 GLN HB2 H 1.87 . 2 276 25 GLN HB3 H 1.92 . 2 277 25 GLN HG2 H 2.13 . 1 278 25 GLN HG3 H 2.13 . 1 279 25 GLN HE21 H 6.70 . 2 280 25 GLN HE22 H 7.41 . 2 281 25 GLN C C 174.15 . 1 282 25 GLN CA C 53.81 . 1 283 25 GLN CB C 32.78 . 1 284 25 GLN CG C 34.06 . 1 285 25 GLN N N 125.57 . 1 286 25 GLN NE2 N 109.58 . 1 287 26 VAL H H 8.59 . 1 288 26 VAL HA H 4.86 . 1 289 26 VAL HB H 1.91 . 1 290 26 VAL HG1 H 0.83 . 1 291 26 VAL HG2 H 0.77 . 1 292 26 VAL C C 174.55 . 1 293 26 VAL CA C 60.11 . 1 294 26 VAL CB C 34.22 . 1 295 26 VAL CG1 C 23.39 . 2 296 26 VAL CG2 C 22.60 . 2 297 26 VAL N N 124.06 . 1 298 27 ALA H H 8.71 . 1 299 27 ALA HA H 4.65 . 1 300 27 ALA HB H 1.31 . 1 301 27 ALA C C 176.65 . 1 302 27 ALA CA C 50.85 . 1 303 27 ALA CB C 21.44 . 1 304 27 ALA N N 130.43 . 1 305 28 GLY H H 8.34 . 1 306 28 GLY HA2 H 3.66 . 2 307 28 GLY HA3 H 4.46 . 2 308 28 GLY C C 173.45 . 1 309 28 GLY CA C 44.63 . 1 310 28 GLY N N 108.73 . 1 311 29 ASP H H 8.30 . 1 312 29 ASP HA H 4.60 . 1 313 29 ASP HB2 H 2.56 . 2 314 29 ASP HB3 H 2.69 . 2 315 29 ASP C C 175.95 . 1 316 29 ASP CA C 53.42 . 1 317 29 ASP CB C 41.15 . 1 318 29 ASP N N 119.69 . 1 319 30 ALA H H 8.18 . 1 320 30 ALA HA H 4.28 . 1 321 30 ALA HB H 1.29 . 1 322 30 ALA C C 176.85 . 1 323 30 ALA CA C 52.04 . 1 324 30 ALA CB C 20.12 . 1 325 30 ALA N N 124.51 . 1 326 31 LYS H H 8.64 . 1 327 31 LYS HA H 4.24 . 1 328 31 LYS HB2 H 1.72 . 2 329 31 LYS HB3 H 1.75 . 2 330 31 LYS HG2 H 1.37 . 2 331 31 LYS HG3 H 1.43 . 2 332 31 LYS HD2 H 1.63 . 1 333 31 LYS HD3 H 1.63 . 1 334 31 LYS HE2 H 2.96 . 1 335 31 LYS HE3 H 2.96 . 1 336 31 LYS C C 176.35 . 1 337 31 LYS CA C 56.43 . 1 338 31 LYS CB C 33.39 . 1 339 31 LYS CG C 24.72 . 1 340 31 LYS CD C 29.12 . 1 341 31 LYS CE C 42.33 . 1 342 31 LYS N N 122.72 . 1 343 32 ASP H H 8.37 . 1 344 32 ASP HA H 4.62 . 1 345 32 ASP HB2 H 2.56 . 2 346 32 ASP HB3 H 2.62 . 2 347 32 ASP C C 174.45 . 1 348 32 ASP CA C 53.90 . 1 349 32 ASP CB C 40.62 . 1 350 32 ASP N N 119.54 . 1 351 33 LYS H H 8.13 . 1 352 33 LYS HA H 4.72 . 1 353 33 LYS HB2 H 1.53 . 1 354 33 LYS HB3 H 1.53 . 1 355 33 LYS HG2 H 1.15 . 2 356 33 LYS HG3 H 1.28 . 2 357 33 LYS HD2 H 1.50 . 1 358 33 LYS HD3 H 1.50 . 1 359 33 LYS HE2 H 2.85 . 2 360 33 LYS HE3 H 2.89 . 2 361 33 LYS C C 174.65 . 1 362 33 LYS CA C 54.84 . 1 363 33 LYS CB C 33.96 . 1 364 33 LYS CG C 24.73 . 1 365 33 LYS CD C 29.73 . 1 366 33 LYS CE C 41.97 . 1 367 33 LYS N N 118.16 . 1 368 34 ASP H H 8.31 . 1 369 34 ASP HA H 4.87 . 1 370 34 ASP HB2 H 2.55 . 1 371 34 ASP HB3 H 2.55 . 1 372 34 ASP C C 174.45 . 1 373 34 ASP CA C 53.21 . 1 374 34 ASP CB C 44.58 . 1 375 34 ASP N N 121.53 . 1 376 35 ILE H H 8.31 . 1 377 35 ILE HA H 4.44 . 1 378 35 ILE HB H 1.57 . 1 379 35 ILE HG12 H 0.65 . 2 380 35 ILE HG13 H 1.56 . 2 381 35 ILE HG2 H 0.54 . 1 382 35 ILE HD1 H 0.55 . 1 383 35 ILE C C 175.65 . 1 384 35 ILE CA C 61.60 . 1 385 35 ILE CB C 40.07 . 1 386 35 ILE CG1 C 27.43 . 1 387 35 ILE CG2 C 18.74 . 1 388 35 ILE CD1 C 21.40 . 1 389 35 ILE N N 125.69 . 1 390 36 SER H H 8.85 . 1 391 36 SER HA H 5.03 . 1 392 36 SER HB2 H 3.75 . 2 393 36 SER HB3 H 3.50 . 2 394 36 SER C C 171.05 . 1 395 36 SER CA C 58.18 . 1 396 36 SER CB C 67.70 . 1 397 36 SER N N 124.27 . 1 398 37 TRP H H 9.07 . 1 399 37 TRP HA H 5.70 . 1 400 37 TRP HB2 H 2.79 . 2 401 37 TRP HB3 H 3.01 . 2 402 37 TRP HD1 H 6.92 . 1 403 37 TRP HE1 H 9.03 . 1 404 37 TRP HE3 H 7.35 . 1 405 37 TRP HZ2 H 7.31 . 1 406 37 TRP HZ3 H 6.55 . 1 407 37 TRP HH2 H 6.70 . 1 408 37 TRP C C 175.65 . 1 409 37 TRP CA C 55.62 . 1 410 37 TRP CB C 33.80 . 1 411 37 TRP N N 122.91 . 1 412 37 TRP NE1 N 124.08 . 1 413 38 PHE H H 9.70 . 1 414 38 PHE HA H 5.32 . 1 415 38 PHE HB2 H 2.76 . 1 416 38 PHE HB3 H 2.76 . 1 417 38 PHE HD1 H 6.97 . 1 418 38 PHE HD2 H 6.97 . 1 419 38 PHE HE1 H 7.21 . 1 420 38 PHE HE2 H 7.21 . 1 421 38 PHE HZ H 7.28 . 1 422 38 PHE C C 175.65 . 1 423 38 PHE CA C 55.96 . 1 424 38 PHE CB C 43.14 . 1 425 38 PHE N N 118.35 . 1 426 39 SER H H 8.96 . 1 427 39 SER HA H 4.40 . 1 428 39 SER HB2 H 3.73 . 2 429 39 SER HB3 H 4.29 . 2 430 39 SER CA C 55.93 . 1 431 39 SER CB C 62.56 . 1 432 39 SER N N 116.68 . 1 433 40 PRO HA H 4.45 . 1 434 40 PRO HB2 H 1.43 . 2 435 40 PRO HB3 H 1.70 . 2 436 40 PRO HG2 H 2.33 . 1 437 40 PRO HG3 H 2.33 . 1 438 40 PRO HD2 H 3.17 . 1 439 40 PRO HD3 H 3.17 . 1 440 40 PRO C C 177.65 . 1 441 40 PRO CA C 64.92 . 1 442 41 ASN H H 7.66 . 1 443 41 ASN HA H 4.67 . 1 444 41 ASN HB2 H 2.84 . 2 445 41 ASN HB3 H 2.87 . 2 446 41 ASN HD21 H 6.92 . 2 447 41 ASN HD22 H 7.52 . 2 448 41 ASN C C 176.15 . 1 449 41 ASN CA C 52.32 . 1 450 41 ASN CB C 37.54 . 1 451 41 ASN N N 112.68 . 1 452 41 ASN ND2 N 109.65 . 1 453 42 GLY H H 8.47 . 1 454 42 GLY HA2 H 3.62 . 2 455 42 GLY HA3 H 4.23 . 2 456 42 GLY C C 174.15 . 1 457 42 GLY CA C 45.21 . 1 458 42 GLY N N 108.73 . 1 459 43 GLU H H 7.62 . 1 460 43 GLU HA H 4.35 . 1 461 43 GLU HB2 H 1.94 . 1 462 43 GLU HB3 H 1.94 . 1 463 43 GLU HG2 H 2.12 . 2 464 43 GLU HG3 H 2.18 . 2 465 43 GLU C C 175.45 . 1 466 43 GLU CA C 55.55 . 1 467 43 GLU CB C 30.89 . 1 468 43 GLU CG C 36.77 . 1 469 43 GLU N N 120.72 . 1 470 44 LYS H H 8.67 . 1 471 44 LYS HA H 3.75 . 1 472 44 LYS HB2 H 1.48 . 2 473 44 LYS HB3 H 1.64 . 2 474 44 LYS HG2 H 0.74 . 2 475 44 LYS HG3 H 1.17 . 2 476 44 LYS HD2 H 1.59 . 1 477 44 LYS HD3 H 1.59 . 1 478 44 LYS HE2 H 2.92 . 2 479 44 LYS HE3 H 3.00 . 2 480 44 LYS C C 177.15 . 1 481 44 LYS CA C 56.35 . 1 482 44 LYS CB C 32.60 . 1 483 44 LYS CG C 25.38 . 1 484 44 LYS CD C 29.59 . 1 485 44 LYS CE C 42.29 . 1 486 44 LYS N N 125.68 . 1 487 45 LEU H H 8.67 . 1 488 45 LEU HA H 4.39 . 1 489 45 LEU HB2 H 1.58 . 2 490 45 LEU HB3 H 1.83 . 2 491 45 LEU HG H 1.24 . 1 492 45 LEU HD1 H 0.75 . 1 493 45 LEU HD2 H 0.86 . 1 494 45 LEU C C 176.25 . 1 495 45 LEU CA C 54.32 . 1 496 45 LEU CB C 42.41 . 1 497 45 LEU CG C 20.65 . 1 498 45 LEU CD1 C 26.68 . 2 499 45 LEU CD2 C 23.76 . 2 500 45 LEU N N 130.62 . 1 501 46 SER H H 8.52 . 1 502 46 SER HA H 4.89 . 1 503 46 SER HB2 H 3.86 . 2 504 46 SER HB3 H 3.92 . 2 505 46 SER CA C 56.53 . 1 506 46 SER CB C 64.11 . 1 507 46 SER N N 119.10 . 1 508 47 PRO HA H 4.92 . 1 509 47 PRO HB2 H 2.12 . 2 510 47 PRO HB3 H 2.43 . 2 511 47 PRO HG2 H 2.06 . 1 512 47 PRO HG3 H 2.06 . 1 513 47 PRO HD2 H 3.80 . 2 514 47 PRO HD3 H 3.84 . 2 515 47 PRO C C 176.55 . 1 516 47 PRO CA C 63.34 . 1 517 47 PRO CB C 32.33 . 1 518 47 PRO CG C 27.93 . 1 519 47 PRO CD C 51.22 . 1 520 48 ASN H H 8.64 . 1 521 48 ASN HA H 4.67 . 1 522 48 ASN HB2 H 2.84 . 2 523 48 ASN HB3 H 2.87 . 2 524 48 ASN HD21 H 6.98 . 2 525 48 ASN HD22 H 7.65 . 2 526 48 ASN C C 174.65 . 1 527 48 ASN CA C 53.48 . 1 528 48 ASN CB C 38.55 . 1 529 48 ASN N N 115.73 . 1 530 48 ASN ND2 N 110.85 . 1 531 49 GLN H H 8.44 . 1 532 49 GLN HA H 4.43 . 1 533 49 GLN HB2 H 2.16 . 2 534 49 GLN HB3 H 2.29 . 2 535 49 GLN HG2 H 2.29 . 2 536 49 GLN HG3 H 2.37 . 2 537 49 GLN HE21 H 6.97 . 2 538 49 GLN HE22 H 7.48 . 2 539 49 GLN C C 175.85 . 1 540 49 GLN CA C 54.97 . 1 541 49 GLN CB C 29.40 . 1 542 49 GLN CG C 33.55 . 1 543 49 GLN N N 117.83 . 1 544 49 GLN NE2 N 111.19 . 1 545 50 GLN H H 8.28 . 1 546 50 GLN HA H 4.10 . 1 547 50 GLN HB2 H 2.35 . 2 548 50 GLN HB3 H 2.09 . 2 549 50 GLN HG2 H 1.98 . 2 550 50 GLN HG3 H 2.28 . 2 551 50 GLN HE21 H 6.83 . 2 552 50 GLN HE22 H 7.49 . 2 553 50 GLN C C 176.25 . 1 554 50 GLN CA C 57.18 . 1 555 50 GLN CB C 29.61 . 1 556 50 GLN CG C 34.37 . 1 557 50 GLN N N 119.39 . 1 558 50 GLN NE2 N 119.73 . 1 559 51 ARG H H 8.23 . 1 560 51 ARG HA H 3.96 . 1 561 51 ARG HB2 H 1.75 . 2 562 51 ARG HB3 H 2.11 . 2 563 51 ARG HG2 H 1.49 . 2 564 51 ARG HG3 H 1.75 . 2 565 51 ARG HD2 H 3.11 . 2 566 51 ARG HD3 H 3.37 . 2 567 51 ARG HE H 7.42 . 1 568 51 ARG C C 174.65 . 1 569 51 ARG CA C 59.44 . 1 570 51 ARG CB C 31.17 . 1 571 51 ARG CG C 29.95 . 1 572 51 ARG CD C 42.62 . 1 573 51 ARG N N 119.59 . 1 574 51 ARG NE N 79.19 . 1 575 52 ILE H H 7.33 . 1 576 52 ILE HA H 4.84 . 1 577 52 ILE HB H 1.78 . 1 578 52 ILE HG12 H 1.15 . 2 579 52 ILE HG13 H 1.50 . 2 580 52 ILE HG2 H 0.70 . 1 581 52 ILE HD1 H 0.86 . 1 582 52 ILE C C 175.85 . 1 583 52 ILE CA C 59.28 . 1 584 52 ILE CB C 37.93 . 1 585 52 ILE CG1 C 27.43 . 1 586 52 ILE CG2 C 18.52 . 1 587 52 ILE CD1 C 13.12 . 1 588 52 ILE N N 117.12 . 1 589 53 SER H H 8.59 . 1 590 53 SER HA H 4.76 . 1 591 53 SER HB2 H 3.78 . 2 592 53 SER HB3 H 3.91 . 2 593 53 SER C C 173.05 . 1 594 53 SER CA C 56.27 . 1 595 53 SER CB C 64.63 . 1 596 53 SER N N 120.73 . 1 597 54 VAL H H 8.06 . 1 598 54 VAL HA H 4.75 . 1 599 54 VAL HB H 1.52 . 1 600 54 VAL HG1 H 0.40 . 1 601 54 VAL HG2 H 0.50 . 1 602 54 VAL C C 175.05 . 1 603 54 VAL CA C 60.24 . 1 604 54 VAL CB C 34.77 . 1 605 54 VAL CG1 C 22.89 . 2 606 54 VAL CG2 C 21.33 . 2 607 54 VAL N N 123.04 . 1 608 55 VAL H H 8.38 . 1 609 55 VAL HA H 4.50 . 1 610 55 VAL HB H 1.87 . 1 611 55 VAL HG1 H 0.80 . 1 612 55 VAL HG2 H 0.84 . 1 613 55 VAL C C 174.75 . 1 614 55 VAL CA C 60.25 . 1 615 55 VAL CB C 36.17 . 1 616 55 VAL CG1 C 21.58 . 1 617 55 VAL CG2 C 21.58 . 1 618 55 VAL N N 123.10 . 1 619 56 TRP H H 9.10 . 1 620 56 TRP HA H 4.86 . 1 621 56 TRP HB2 H 3.27 . 2 622 56 TRP HB3 H 3.53 . 2 623 56 TRP HD1 H 7.41 . 1 624 56 TRP HE1 H 10.34 . 1 625 56 TRP HE3 H 7.70 . 1 626 56 TRP HZ2 H 7.65 . 1 627 56 TRP HZ3 H 7.02 . 1 628 56 TRP HH2 H 7.16 . 1 629 56 TRP C C 175.35 . 1 630 56 TRP CA C 58.25 . 1 631 56 TRP CB C 30.08 . 1 632 56 TRP N N 129.38 . 1 633 56 TRP NE1 N 127.66 . 1 634 57 ASN H H 8.39 . 1 635 57 ASN HA H 4.70 . 1 636 57 ASN HB2 H 2.68 . 1 637 57 ASN HB3 H 2.68 . 1 638 57 ASN HD21 H 6.93 . 2 639 57 ASN HD22 H 7.39 . 2 640 57 ASN C C 175.35 . 1 641 57 ASN CA C 53.92 . 1 642 57 ASN CB C 39.77 . 1 643 57 ASN N N 123.68 . 1 644 58 ASP H H 8.19 . 1 645 58 ASP HA H 4.14 . 1 646 58 ASP HB2 H 2.83 . 1 647 58 ASP HB3 H 2.83 . 1 648 58 ASP C C 175.15 . 1 649 58 ASP CA C 54.18 . 1 650 58 ASP CB C 40.20 . 1 651 58 ASP N N 117.57 . 1 652 59 ASP H H 8.11 . 1 653 59 ASP HA H 4.58 . 1 654 59 ASP HB2 H 2.74 . 2 655 59 ASP HB3 H 2.70 . 2 656 59 ASP C C 176.25 . 1 657 59 ASP CA C 54.67 . 1 658 59 ASP CB C 41.87 . 1 659 59 ASP N N 117.01 . 1 660 60 ASP H H 8.23 . 1 661 60 ASP HA H 4.63 . 1 662 60 ASP HB2 H 2.72 . 2 663 60 ASP HB3 H 3.14 . 2 664 60 ASP C C 173.75 . 1 665 60 ASP CA C 54.28 . 1 666 60 ASP CB C 41.32 . 1 667 60 ASP N N 115.03 . 1 668 61 SER H H 7.52 . 1 669 61 SER HA H 5.37 . 1 670 61 SER HB2 H 3.86 . 2 671 61 SER HB3 H 3.93 . 2 672 61 SER C C 173.15 . 1 673 61 SER CA C 57.68 . 1 674 61 SER CB C 66.11 . 1 675 61 SER N N 111.89 . 1 676 62 SER H H 8.70 . 1 677 62 SER HA H 5.25 . 1 678 62 SER HB2 H 3.42 . 2 679 62 SER HB3 H 3.67 . 2 680 62 SER C C 174.25 . 1 681 62 SER CA C 56.47 . 1 682 62 SER CB C 65.48 . 1 683 62 SER N N 113.35 . 1 684 63 THR H H 8.99 . 1 685 63 THR HA H 5.31 . 1 686 63 THR HB H 3.82 . 1 687 63 THR HG2 H 0.91 . 1 688 63 THR C C 173.05 . 1 689 63 THR CA C 61.90 . 1 690 63 THR N N 126.98 . 1 691 64 LEU H H 9.01 . 1 692 64 LEU HA H 4.45 . 1 693 64 LEU HB2 H -1.07 . 2 694 64 LEU HB3 H 0.59 . 2 695 64 LEU HG H 0.66 . 1 696 64 LEU HD1 H -0.36 . 1 697 64 LEU HD2 H 0.06 . 1 698 64 LEU C C 174.95 . 1 699 64 LEU CA C 53.10 . 1 700 64 LEU CB C 42.75 . 1 701 64 LEU CG C 27.33 . 1 702 64 LEU CD1 C 25.97 . 2 703 64 LEU CD2 C 24.74 . 2 704 64 LEU N N 132.91 . 1 705 65 THR H H 9.14 . 1 706 65 THR HA H 4.59 . 1 707 65 THR HB H 3.54 . 1 708 65 THR HG2 H 0.30 . 1 709 65 THR C C 172.35 . 1 710 65 THR CA C 61.06 . 1 711 65 THR N N 123.25 . 1 712 66 ILE H H 8.06 . 1 713 66 ILE HA H 4.25 . 1 714 66 ILE HB H 1.52 . 1 715 66 ILE HG12 H 0.72 . 2 716 66 ILE HG13 H 1.23 . 2 717 66 ILE HG2 H 0.60 . 1 718 66 ILE HD1 H 0.36 . 1 719 66 ILE C C 174.35 . 1 720 66 ILE CA C 60.37 . 1 721 66 ILE CB C 39.86 . 1 722 66 ILE CG1 C 27.83 . 1 723 66 ILE CG2 C 16.83 . 1 724 66 ILE CD1 C 14.29 . 1 725 66 ILE N N 125.78 . 1 726 67 TYR H H 8.37 . 1 727 67 TYR HA H 4.61 . 1 728 67 TYR HB2 H 2.91 . 2 729 67 TYR HB3 H 2.81 . 2 730 67 TYR HD1 H 7.12 . 1 731 67 TYR HD2 H 7.12 . 1 732 67 TYR HE1 H 6.67 . 1 733 67 TYR HE2 H 6.67 . 1 734 67 TYR C C 174.65 . 1 735 67 TYR CA C 56.48 . 1 736 67 TYR CB C 39.66 . 1 737 67 TYR N N 124.70 . 1 738 68 ASN H H 8.14 . 1 739 68 ASN HA H 3.85 . 1 740 68 ASN HB2 H 2.37 . 2 741 68 ASN HB3 H 2.85 . 2 742 68 ASN HD21 H 6.72 . 2 743 68 ASN HD22 H 7.31 . 2 744 68 ASN C C 174.65 . 1 745 68 ASN CA C 52.56 . 1 746 68 ASN CB C 37.01 . 1 747 68 ASN N N 117.20 . 1 748 68 ASN ND2 N 108.26 . 1 749 69 ALA H H 8.31 . 1 750 69 ALA HA H 3.86 . 1 751 69 ALA HB H 1.16 . 1 752 69 ALA C C 177.95 . 1 753 69 ALA CA C 53.36 . 1 754 69 ALA CB C 20.01 . 1 755 69 ALA N N 117.60 . 1 756 70 ASN H H 9.41 . 1 757 70 ASN HA H 4.94 . 1 758 70 ASN HB2 H 2.69 . 2 759 70 ASN HB3 H 2.82 . 2 760 70 ASN HD21 H 6.56 . 2 761 70 ASN HD22 H 7.77 . 2 762 70 ASN C C 175.65 . 1 763 70 ASN CA C 51.12 . 1 764 70 ASN CB C 41.78 . 1 765 70 ASN N N 121.60 . 1 766 70 ASN ND2 N 111.16 . 1 767 71 ILE H H 8.71 . 1 768 71 ILE HA H 3.71 . 1 769 71 ILE HB H 1.81 . 1 770 71 ILE HG12 H 1.39 . 2 771 71 ILE HG13 H 1.24 . 2 772 71 ILE HG2 H 0.88 . 1 773 71 ILE HD1 H 0.80 . 1 774 71 ILE C C 177.05 . 1 775 71 ILE CA C 63.87 . 1 776 71 ILE CB C 38.51 . 1 777 71 ILE CG1 C 27.71 . 1 778 71 ILE CG2 C 18.37 . 1 779 71 ILE CD1 C 13.94 . 1 780 71 ILE N N 119.55 . 1 781 72 ASP H H 8.48 . 1 782 72 ASP HA H 4.61 . 1 783 72 ASP HB2 H 2.59 . 2 784 72 ASP HB3 H 2.76 . 2 785 72 ASP C C 176.45 . 1 786 72 ASP CA C 55.49 . 1 787 72 ASP CB C 39.94 . 1 788 72 ASP N N 119.99 . 1 789 73 ASP H H 8.11 . 1 790 73 ASP HA H 4.58 . 1 791 73 ASP HB2 H 2.63 . 2 792 73 ASP HB3 H 2.80 . 2 793 73 ASP C C 176.35 . 1 794 73 ASP CA C 54.71 . 1 795 73 ASP CB C 41.97 . 1 796 73 ASP N N 118.70 . 1 797 74 ALA H H 7.00 . 1 798 74 ALA HA H 4.03 . 1 799 74 ALA HB H 1.55 . 1 800 74 ALA C C 176.45 . 1 801 74 ALA CA C 52.89 . 1 802 74 ALA CB C 21.15 . 1 803 74 ALA N N 121.24 . 1 804 75 GLY H H 8.90 . 1 805 75 GLY HA2 H 3.75 . 2 806 75 GLY HA3 H 4.41 . 2 807 75 GLY C C 171.65 . 1 808 75 GLY CA C 43.72 . 1 809 75 GLY N N 108.17 . 1 810 76 ILE H H 8.32 . 1 811 76 ILE HA H 4.78 . 1 812 76 ILE HB H 1.68 . 1 813 76 ILE HG12 H 0.92 . 2 814 76 ILE HG13 H 1.56 . 2 815 76 ILE HG2 H 0.73 . 1 816 76 ILE HD1 H 0.79 . 1 817 76 ILE C C 176.35 . 1 818 76 ILE CA C 60.66 . 1 819 76 ILE CB C 38.01 . 1 820 76 ILE CG1 C 28.19 . 1 821 76 ILE CG2 C 18.77 . 1 822 76 ILE CD1 C 13.43 . 1 823 76 ILE N N 119.76 . 1 824 77 TYR H H 8.95 . 1 825 77 TYR HA H 4.69 . 1 826 77 TYR HB2 H 2.81 . 2 827 77 TYR HB3 H 2.84 . 2 828 77 TYR HD1 H 7.00 . 1 829 77 TYR HD2 H 7.00 . 1 830 77 TYR HE1 H 6.58 . 1 831 77 TYR HE2 H 6.58 . 1 832 77 TYR C C 175.25 . 1 833 77 TYR CA C 56.96 . 1 834 77 TYR CB C 39.91 . 1 835 77 TYR N N 129.84 . 1 836 78 LYS H H 8.57 . 1 837 78 LYS HA H 5.18 . 1 838 78 LYS HB2 H 1.55 . 1 839 78 LYS HB3 H 1.55 . 1 840 78 LYS HG2 H 1.12 . 2 841 78 LYS HG3 H 1.27 . 2 842 78 LYS HD2 H 1.29 . 2 843 78 LYS HD3 H 1.25 . 2 844 78 LYS HE2 H 2.45 . 1 845 78 LYS HE3 H 2.45 . 1 846 78 LYS C C 173.65 . 1 847 78 LYS CA C 54.36 . 1 848 78 LYS CB C 37.23 . 1 849 78 LYS CG C 25.19 . 1 850 78 LYS CD C 29.27 . 1 851 78 LYS CE C 41.01 . 1 852 78 LYS N N 119.02 . 1 853 79 CYS H H 8.76 . 1 854 79 CYS HA H 4.50 . 1 855 79 CYS HB2 H 1.36 . 2 856 79 CYS HB3 H 2.01 . 2 857 79 CYS C C 172.55 . 1 858 79 CYS CA C 52.39 . 1 859 79 CYS CB C 43.75 . 1 860 79 CYS N N 125.10 . 1 861 80 VAL H H 9.25 . 1 862 80 VAL HA H 4.52 . 1 863 80 VAL HB H 1.94 . 1 864 80 VAL HG1 H 0.73 . 1 865 80 VAL HG2 H 0.73 . 1 866 80 VAL C C 175.65 . 1 867 80 VAL CA C 60.93 . 1 868 80 VAL CB C 35.11 . 1 869 80 VAL CG1 C 21.26 . 2 870 80 VAL CG2 C 22.68 . 2 871 80 VAL N N 126.47 . 1 872 81 VAL H H 9.21 . 1 873 81 VAL HA H 5.16 . 1 874 81 VAL HB H 1.70 . 1 875 81 VAL HG1 H 0.74 . 1 876 81 VAL HG2 H 0.74 . 1 877 81 VAL C C 174.25 . 1 878 81 VAL CA C 59.05 . 1 879 81 VAL CB C 33.92 . 1 880 81 VAL CG1 C 23.08 . 1 881 81 VAL CG2 C 21.86 . 1 882 81 VAL N N 130.58 . 1 883 82 THR H H 8.92 . 1 884 82 THR HA H 4.94 . 1 885 82 THR HB H 3.94 . 1 886 82 THR HG2 H 1.22 . 1 887 82 THR C C 174.75 . 1 888 82 THR CA C 61.08 . 1 889 82 THR N N 123.42 . 1 890 83 ALA H H 8.99 . 1 891 83 ALA HA H 4.76 . 1 892 83 ALA HB H 1.51 . 1 893 83 ALA C C 178.65 . 1 894 83 ALA CA C 50.82 . 1 895 83 ALA CB C 21.75 . 1 896 83 ALA N N 129.65 . 1 897 84 GLU H H 9.15 . 1 898 84 GLU HA H 4.09 . 1 899 84 GLU HB2 H 2.10 . 2 900 84 GLU HB3 H 2.16 . 2 901 84 GLU HG2 H 2.23 . 2 902 84 GLU HG3 H 2.36 . 2 903 84 GLU C C 176.25 . 1 904 84 GLU CA C 58.74 . 1 905 84 GLU CB C 29.23 . 1 906 84 GLU CG C 35.77 . 1 907 84 GLU N N 121.53 . 1 908 85 ASP H H 7.67 . 1 909 85 ASP HA H 4.53 . 1 910 85 ASP HB2 H 3.07 . 2 911 85 ASP HB3 H 2.60 . 2 912 85 ASP C C 176.95 . 1 913 85 ASP CA C 52.71 . 1 914 85 ASP CB C 40.17 . 1 915 85 ASP N N 116.40 . 1 916 86 GLY H H 8.15 . 1 917 86 GLY HA2 H 3.49 . 2 918 86 GLY HA3 H 4.28 . 2 919 86 GLY C C 174.75 . 1 920 86 GLY CA C 44.79 . 1 921 86 GLY N N 108.47 . 1 922 87 THR H H 7.93 . 1 923 87 THR HA H 4.03 . 1 924 87 THR HG2 H 1.15 . 1 925 87 THR C C 173.55 . 1 926 87 THR CA C 63.78 . 1 927 87 THR N N 116.62 . 1 928 88 GLN H H 8.61 . 1 929 88 GLN HA H 5.66 . 1 930 88 GLN HB2 H 2.32 . 2 931 88 GLN HB3 H 1.76 . 2 932 88 GLN HG2 H 1.84 . 2 933 88 GLN HG3 H 2.24 . 2 934 88 GLN HE21 H 6.69 . 2 935 88 GLN HE22 H 7.53 . 2 936 88 GLN C C 175.95 . 1 937 88 GLN CA C 54.20 . 1 938 88 GLN CB C 33.62 . 1 939 88 GLN CG C 34.62 . 1 940 88 GLN N N 123.05 . 1 941 88 GLN NE2 N 110.92 . 1 942 89 SER H H 8.75 . 1 943 89 SER HA H 4.71 . 1 944 89 SER HB2 H 3.50 . 2 945 89 SER HB3 H 3.64 . 2 946 89 SER C C 171.65 . 1 947 89 SER CA C 57.18 . 1 948 89 SER CB C 65.63 . 1 949 89 SER N N 118.14 . 1 950 90 GLU H H 8.53 . 1 951 90 GLU HA H 5.61 . 1 952 90 GLU HB2 H 1.74 . 2 953 90 GLU HB3 H 1.92 . 2 954 90 GLU HG2 H 1.83 . 2 955 90 GLU HG3 H 2.05 . 2 956 90 GLU C C 174.35 . 1 957 90 GLU CA C 53.76 . 1 958 90 GLU CB C 34.91 . 1 959 90 GLU CG C 34.98 . 1 960 90 GLU N N 120.09 . 1 961 91 ALA H H 8.82 . 1 962 91 ALA HA H 4.76 . 1 963 91 ALA HB H 1.28 . 1 964 91 ALA C C 175.25 . 1 965 91 ALA CA C 50.84 . 1 966 91 ALA CB C 20.87 . 1 967 91 ALA N N 123.33 . 1 968 92 THR H H 8.31 . 1 969 92 THR HA H 5.29 . 1 970 92 THR HB H 4.07 . 1 971 92 THR HG2 H 0.96 . 1 972 92 THR C C 173.35 . 1 973 92 THR CA C 58.96 . 1 974 92 THR N N 108.91 . 1 975 93 VAL H H 8.80 . 1 976 93 VAL HA H 4.60 . 1 977 93 VAL HB H 1.84 . 1 978 93 VAL HG1 H 0.64 . 1 979 93 VAL HG2 H 0.47 . 1 980 93 VAL C C 171.65 . 1 981 93 VAL CA C 59.04 . 1 982 93 VAL CB C 34.52 . 1 983 93 VAL CG1 C 21.36 . 2 984 93 VAL CG2 C 19.26 . 2 985 93 VAL N N 118.19 . 1 986 94 ASN H H 8.43 . 1 987 94 ASN HA H 4.80 . 1 988 94 ASN HB2 H 2.58 . 2 989 94 ASN HB3 H 2.95 . 2 990 94 ASN HD21 H 6.69 . 2 991 94 ASN HD22 H 7.46 . 2 992 94 ASN C C 174.05 . 1 993 94 ASN CA C 52.17 . 1 994 94 ASN CB C 38.67 . 1 995 94 ASN N N 127.34 . 1 996 94 ASN ND2 N 107.61 . 1 997 95 VAL H H 8.88 . 1 998 95 VAL HA H 4.21 . 1 999 95 VAL HB H 2.39 . 1 1000 95 VAL HG1 H 0.60 . 1 1001 95 VAL HG2 H 0.28 . 1 1002 95 VAL C C 175.35 . 1 1003 95 VAL CA C 62.48 . 1 1004 95 VAL CB C 32.50 . 1 1005 95 VAL CG1 C 22.94 . 2 1006 95 VAL CG2 C 21.83 . 2 1007 95 VAL N N 129.03 . 1 1008 96 LYS H H 8.45 . 1 1009 96 LYS HA H 4.51 . 1 1010 96 LYS HB2 H 1.64 . 1 1011 96 LYS HB3 H 1.64 . 1 1012 96 LYS HG2 H 1.24 . 2 1013 96 LYS HG3 H 1.38 . 2 1014 96 LYS HD2 H 1.65 . 1 1015 96 LYS HD3 H 1.65 . 1 1016 96 LYS HE2 H 2.88 . 1 1017 96 LYS HE3 H 2.88 . 1 1018 96 LYS C C 174.05 . 1 1019 96 LYS CA C 54.78 . 1 1020 96 LYS CB C 35.29 . 1 1021 96 LYS CG C 25.23 . 1 1022 96 LYS CD C 29.77 . 1 1023 96 LYS CE C 41.71 . 1 1024 96 LYS N N 130.58 . 1 1025 97 ILE H H 7.87 . 1 1026 97 ILE HA H 5.22 . 1 1027 97 ILE HB H 1.71 . 1 1028 97 ILE HG12 H 1.09 . 2 1029 97 ILE HG13 H 1.45 . 2 1030 97 ILE HG2 H 0.51 . 1 1031 97 ILE HD1 H 0.52 . 1 1032 97 ILE C C 175.35 . 1 1033 97 ILE CA C 57.27 . 1 1034 97 ILE CB C 38.26 . 1 1035 97 ILE CG1 C 27.07 . 1 1036 97 ILE CG2 C 17.42 . 1 1037 97 ILE CD1 C 18.13 . 1 1038 97 ILE N N 122.58 . 1 1039 98 PHE H H 8.52 . 1 1040 98 PHE HA H 4.80 . 1 1041 98 PHE HB2 H 2.87 . 2 1042 98 PHE HB3 H 3.06 . 2 1043 98 PHE HD1 H 7.11 . 1 1044 98 PHE HD2 H 7.11 . 1 1045 98 PHE HE1 H 7.15 . 1 1046 98 PHE HE2 H 7.15 . 1 1047 98 PHE HZ H 7.17 . 1 1048 98 PHE C C 173.75 . 1 1049 98 PHE CA C 55.97 . 1 1050 98 PHE CB C 41.28 . 1 1051 98 PHE N N 126.93 . 1 1052 99 GLN H H 8.19 . 1 1053 99 GLN HA H 4.15 . 1 1054 99 GLN HB2 H 1.92 . 2 1055 99 GLN HB3 H 2.00 . 2 1056 99 GLN HG2 H 2.26 . 1 1057 99 GLN HG3 H 2.26 . 1 1058 99 GLN HE21 H 6.82 . 2 1059 99 GLN HE22 H 7.60 . 2 1060 99 GLN CA C 57.29 . 1 1061 99 GLN CB C 30.88 . 1 1062 99 GLN CG C 34.61 . 1 1063 99 GLN N N 126.10 . 1 1064 99 GLN NE2 N 109.74 . 1 stop_ save_