data_6476
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Full 1H, 13C and 15N Chemical Shift Assignments for the GII loop mutant domain
(GII-L) of the yeast linker histone, Hho1p
;
_BMRB_accession_number 6476
_BMRB_flat_file_name bmr6476.str
_Entry_type original
_Submission_date 2005-02-01
_Accession_date 2005-02-01
_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 Sanderson Andrew . .
2 Stott Katherine . .
3 Stevens Timothy J. .
4 Thomas Jean O. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 540
"13C chemical shifts" 403
"15N chemical shifts" 88
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-09-22 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
6161 'GI domain of Hho1p'
6162 'GII domain of Hho1p'
stop_
_Original_release_date 2005-09-22
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Engineering the structural stability and functional properties of the GI domain into the intrinsically unfolded GII domain of
the yeast linker histone Hho1p.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15878177
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Sanderson Andrew . .
2 Stott Katherine . .
3 Stevens Timothy J. .
4 Thomas Jean O. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume 349
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 608
_Page_last 620
_Year 2005
_Details .
loop_
_Keyword
NMR
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'GII loop mutant, GII-L'
_Abbreviation_common 'GII loop mutant, GII-L'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
GII-L $GII-L
stop_
_System_molecular_weight 9537
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_GII-L
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common GII-L
_Abbreviation_common GII-L
_Molecular_mass 9537
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 87
_Mol_residue_sequence
;
KASSPSSLTYKEMILKSMPQ
LNDGKGSSRIVLKKYVKDTY
PIVGSASNFDYLFNSAIKKC
VENGELVQPKGPSGIIKLNK
KKVKLST
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 171 LYS 2 172 ALA 3 173 SER 4 174 SER 5 175 PRO
6 176 SER 7 177 SER 8 178 LEU 9 179 THR 10 180 TYR
11 181 LYS 12 182 GLU 13 183 MET 14 184 ILE 15 185 LEU
16 186 LYS 17 187 SER 18 188 MET 19 189 PRO 20 190 GLN
21 191 LEU 22 192 ASN 23 193 ASP 24 194 GLY 25 195 LYS
26 196 GLY 27 197 SER 28 198 SER 29 199 ARG 30 200 ILE
31 201 VAL 32 202 LEU 33 203 LYS 34 204 LYS 35 205 TYR
36 206 VAL 37 207 LYS 38 208 ASP 39 209 THR 40 210 TYR
41 211 PRO 42 212 ILE 43 213 VAL 44 214 GLY 45 215 SER
46 216 ALA 47 217 SER 48 218 ASN 49 219 PHE 50 220 ASP
51 221 TYR 52 222 LEU 53 223 PHE 54 224 ASN 55 225 SER
56 226 ALA 57 227 ILE 58 228 LYS 59 229 LYS 60 230 CYS
61 231 VAL 62 232 GLU 63 233 ASN 64 234 GLY 65 235 GLU
66 236 LEU 67 237 VAL 68 238 GLN 69 239 PRO 70 240 LYS
71 241 GLY 72 242 PRO 73 243 SER 74 244 GLY 75 245 ILE
76 246 ILE 77 247 LYS 78 248 LEU 79 249 ASN 80 250 LYS
81 251 LYS 82 252 LYS 83 253 VAL 84 254 LYS 85 255 LEU
86 256 SER 87 257 THR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-03-02
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 1YQA "Engineering The Structural Stability And Functional Properties Of The Gi Domain Into The Intrinsically Unfolded Gii Domain Of T" 100.00 87 100.00 100.00 3.49e-53
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$GII-L 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Variant
_Vector_type
_Vector_name
$GII-L 'recombinant technology' 'E. coli' Escherichia coli BL21 DE3 Plasmid pET17b
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
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$GII-L 1 mM . . '[U-13C; U-15N]'
'sodium phosphate buffer' 100 mM . . .
EDTA 1 mM . . .
DTT . mM 1 2 [U-2H]
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectormeter_1
_Saveframe_category NMR_spectrometer
_Manufacturer Burker
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label $sample_1
save_
save_HN(CO)CA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_Sample_label $sample_1
save_
save_CBCACONH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCACONH
_Sample_label $sample_1
save_
save_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label $sample_1
save_
save_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label $sample_1
save_
save_(H)CC(CO)NH-TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name (H)CC(CO)NH-TOCSY
_Sample_label $sample_1
save_
save_TOCSY-15N-HSQC_7
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY-15N-HSQC
_Sample_label $sample_1
save_
save_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_Sample_label $sample_1
save_
save_NOESY-15N-HSQC_9
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY-15N-HSQC
_Sample_label $sample_1
save_
save_NOESY-13C-HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY-13C-HSQC
_Sample_label $sample_1
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCACONH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name (H)CC(CO)NH-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY-15N-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY-15N-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY-13C-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.0 0.1 pH
temperature 288 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_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_citation_label
_Correction_value_citation_label
DSS C 13 'methyl protons' ppm 0.0 . indirect . . 0.251449530 $entry_citation $entry_citation
DSS H 1 'methyl protons' ppm 0.0 internal direct . . 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . 0.101329118 $entry_citation $entry_citation
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_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name GII-L
_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 LYS C C 177.034 0.000 1
2 . 1 LYS CB C 33.036 0.048 1
3 . 1 LYS CA C 56.093 0.039 1
4 . 1 LYS CG C 24.525 0.010 1
5 . 1 LYS CE C 41.971 0.043 1
6 . 1 LYS CD C 29.068 0.051 1
7 . 1 LYS HA H 4.321 0.015 1
8 . 1 LYS HD3 H 1.664 0.006 1
9 . 1 LYS HD2 H 1.664 0.006 1
10 . 1 LYS HE2 H 2.968 0.009 1
11 . 1 LYS HE3 H 2.968 0.009 1
12 . 1 LYS HG2 H 1.422 0.015 1
13 . 1 LYS HG3 H 1.422 0.015 1
14 . 1 LYS HB3 H 1.775 0.008 1
15 . 1 LYS HB2 H 1.775 0.008 1
16 . 2 ALA C C 178.739 0.000 1
17 . 2 ALA H H 8.622 0.005 1
18 . 2 ALA CA C 52.270 0.034 1
19 . 2 ALA N N 108.894 0.011 1
20 . 2 ALA CB C 19.236 0.037 1
21 . 2 ALA HA H 4.335 0.008 1
22 . 2 ALA HB H 1.398 0.010 1
23 . 3 SER C C 175.308 0.000 1
24 . 3 SER H H 8.455 0.002 1
25 . 3 SER CA C 58.087 0.020 1
26 . 3 SER N N 115.493 0.021 1
27 . 3 SER CB C 63.760 0.015 1
28 . 3 SER HA H 4.449 0.007 1
29 . 3 SER HB3 H 3.850 0.004 1
30 . 3 SER HB2 H 3.850 0.004 1
31 . 4 SER H H 8.456 0.005 1
32 . 4 SER CA C 56.329 0.039 1
33 . 4 SER N N 118.533 0.026 1
34 . 4 SER CB C 63.203 0.060 1
35 . 4 SER HA H 4.796 0.009 1
36 . 4 SER HB3 H 3.857 0.005 1
37 . 4 SER HB2 H 3.857 0.005 1
38 . 5 PRO C C 178.078 0.000 1
39 . 5 PRO HA H 4.472 0.006 1
40 . 5 PRO HD3 H 3.836 0.006 2
41 . 5 PRO HD2 H 3.738 0.006 2
42 . 5 PRO CB C 32.099 0.034 1
43 . 5 PRO CA C 63.389 0.049 1
44 . 5 PRO CG C 27.252 0.034 1
45 . 5 PRO HG3 H 2.034 0.005 1
46 . 5 PRO CD C 50.625 0.032 1
47 . 5 PRO HG2 H 2.034 0.005 1
48 . 5 PRO HB3 H 1.963 0.004 2
49 . 5 PRO HB2 H 2.325 0.003 2
50 . 6 SER C C 175.717 0.000 1
51 . 6 SER H H 8.484 0.001 1
52 . 6 SER CA C 58.285 0.004 1
53 . 6 SER N N 115.448 0.001 1
54 . 6 SER CB C 63.731 0.002 1
55 . 6 SER HA H 4.471 0.000 1
56 . 6 SER HB3 H 3.880 0.000 1
57 . 6 SER HB2 H 3.880 0.000 1
58 . 7 SER C C 175.299 0.000 1
59 . 7 SER H H 8.394 0.002 1
60 . 7 SER CA C 58.290 0.005 1
61 . 7 SER N N 117.668 0.010 1
62 . 7 SER CB C 63.719 0.004 1
63 . 7 SER HA H 4.451 0.000 1
64 . 7 SER HB3 H 3.852 0.000 1
65 . 7 SER HB2 H 3.852 0.000 1
66 . 8 LEU C C 178.722 0.000 1
67 . 8 LEU CB C 43.446 0.044 1
68 . 8 LEU CA C 54.840 0.058 1
69 . 8 LEU CG C 27.109 0.033 1
70 . 8 LEU N N 123.290 0.002 1
71 . 8 LEU CD1 C 23.623 0.044 1
72 . 8 LEU CD2 C 25.638 0.009 1
73 . 8 LEU HA H 4.502 0.009 1
74 . 8 LEU HG H 1.625 0.004 1
75 . 8 LEU H H 8.043 0.004 1
76 . 8 LEU HB3 H 1.429 0.008 1
77 . 8 LEU HB2 H 1.429 0.008 1
78 . 8 LEU HD2 H 0.779 0.006 1
79 . 8 LEU HD1 H 0.776 0.008 1
80 . 9 THR C C 176.825 0.000 1
81 . 9 THR HA H 4.392 0.009 1
82 . 9 THR H H 8.628 0.008 1
83 . 9 THR CA C 61.048 0.032 1
84 . 9 THR N N 112.776 0.004 1
85 . 9 THR CB C 70.774 0.057 1
86 . 9 THR HB H 4.666 0.011 1
87 . 9 THR CG2 C 21.765 0.025 1
88 . 9 THR HG2 H 1.334 0.009 1
89 . 10 TYR C C 179.074 0.000 1
90 . 10 TYR CE1 C 118.888 0.095 1
91 . 10 TYR CB C 38.143 0.030 1
92 . 10 TYR CA C 62.928 0.035 1
93 . 10 TYR N N 121.008 0.004 1
94 . 10 TYR CE2 C 118.888 0.095 1
95 . 10 TYR CD2 C 130.856 0.099 1
96 . 10 TYR HA H 3.993 0.003 1
97 . 10 TYR CD1 C 130.856 0.099 1
98 . 10 TYR H H 8.932 0.004 1
99 . 10 TYR HB3 H 2.950 0.007 2
100 . 10 TYR HB2 H 2.390 0.007 2
101 . 10 TYR HE1 H 6.693 0.004 1
102 . 10 TYR HD1 H 6.922 0.003 1
103 . 11 LYS C C 178.300 0.000 1
104 . 11 LYS CB C 32.174 0.065 1
105 . 11 LYS CA C 60.639 0.018 1
106 . 11 LYS CG C 25.003 0.040 1
107 . 11 LYS CD C 29.688 0.009 1
108 . 11 LYS CE C 41.645 0.024 1
109 . 11 LYS N N 117.721 0.006 1
110 . 11 LYS HA H 3.570 0.008 1
111 . 11 LYS HD3 H 1.628 0.005 1
112 . 11 LYS HD2 H 1.628 0.005 1
113 . 11 LYS HE2 H 2.863 0.003 1
114 . 11 LYS HE3 H 2.863 0.003 1
115 . 11 LYS HG2 H 1.139 0.011 2
116 . 11 LYS HG3 H 1.217 0.015 2
117 . 11 LYS H H 8.463 0.006 1
118 . 11 LYS HB3 H 1.885 0.005 2
119 . 11 LYS HB2 H 1.631 0.006 2
120 . 12 GLU C C 174.524 0.000 1
121 . 12 GLU H H 7.618 0.005 1
122 . 12 GLU CA C 59.350 0.060 1
123 . 12 GLU N N 116.425 0.022 1
124 . 12 GLU HB3 H 2.201 0.011 1
125 . 12 GLU CB C 30.248 0.052 1
126 . 12 GLU HA H 3.869 0.006 1
127 . 12 GLU HB2 H 2.193 0.007 2
128 . 13 MET C C 179.974 0.000 1
129 . 13 MET CB C 33.830 0.038 1
130 . 13 MET CA C 60.097 0.031 1
131 . 13 MET HG2 H 2.104 0.003 2
132 . 13 MET HG3 H 0.927 0.003 2
133 . 13 MET CE C 16.642 0.000 1
134 . 13 MET N N 116.926 0.041 1
135 . 13 MET H H 8.216 0.018 1
136 . 13 MET CG C 32.825 0.013 1
137 . 13 MET HA H 3.616 0.008 1
138 . 13 MET HB3 H 1.510 0.010 2
139 . 13 MET HB2 H 1.974 0.007 2
140 . 13 MET HE H 2.102 0.000 1
141 . 14 ILE C C 178.758 0.000 1
142 . 14 ILE CB C 38.218 0.039 1
143 . 14 ILE CA C 66.169 0.044 1
144 . 14 ILE N N 120.085 0.010 1
145 . 14 ILE CG1 C 30.662 0.053 1
146 . 14 ILE CD1 C 14.744 0.022 1
147 . 14 ILE HB H 1.904 0.006 1
148 . 14 ILE CG2 C 17.699 0.050 1
149 . 14 ILE HA H 3.532 0.008 1
150 . 14 ILE HG12 H 0.893 0.008 1
151 . 14 ILE HG13 H 1.782 0.016 1
152 . 14 ILE H H 8.240 0.004 1
153 . 14 ILE HG2 H 0.786 0.007 1
154 . 14 ILE HD1 H 0.488 0.006 1
155 . 15 LEU C C 181.353 0.000 1
156 . 15 LEU CB C 40.142 0.035 1
157 . 15 LEU CA C 58.407 0.070 1
158 . 15 LEU CG C 26.490 0.033 1
159 . 15 LEU N N 118.413 0.021 1
160 . 15 LEU CD1 C 22.147 0.013 1
161 . 15 LEU CD2 C 25.771 0.080 1
162 . 15 LEU HA H 3.933 0.007 1
163 . 15 LEU HG H 1.885 0.008 1
164 . 15 LEU H H 8.681 0.005 1
165 . 15 LEU HB3 H 1.845 0.025 1
166 . 15 LEU HB2 H 1.364 0.022 1
167 . 15 LEU HD2 H 0.785 0.001 1
168 . 15 LEU HD1 H 0.732 0.003 1
169 . 16 LYS C C 179.868 0.000 1
170 . 16 LYS CB C 32.601 0.035 1
171 . 16 LYS CA C 58.416 0.103 1
172 . 16 LYS CG C 25.607 0.026 1
173 . 16 LYS CD C 29.048 0.017 1
174 . 16 LYS CE C 41.948 0.012 1
175 . 16 LYS N N 116.756 0.022 1
176 . 16 LYS HA H 4.117 0.008 1
177 . 16 LYS HD3 H 1.637 0.009 1
178 . 16 LYS HD2 H 1.637 0.009 1
179 . 16 LYS HE2 H 2.957 0.007 2
180 . 16 LYS HE3 H 2.976 0.026 2
181 . 16 LYS HG2 H 1.548 0.028 1
182 . 16 LYS HG3 H 1.548 0.028 1
183 . 16 LYS H H 8.537 0.004 1
184 . 16 LYS HB3 H 1.998 0.000 1
185 . 16 LYS HB2 H 1.934 0.021 1
186 . 17 SER C C 175.973 0.000 1
187 . 17 SER H H 7.441 0.004 1
188 . 17 SER CA C 61.625 0.031 1
189 . 17 SER N N 113.691 0.036 1
190 . 17 SER CB C 63.256 0.002 1
191 . 17 SER HA H 4.391 0.005 1
192 . 17 SER HG H 5.772 0.000 1
193 . 17 SER HB3 H 4.148 0.007 1
194 . 17 SER HB2 H 4.148 0.007 1
195 . 18 MET CB C 28.972 0.036 1
196 . 18 MET CA C 58.002 0.041 1
197 . 18 MET HG2 H 2.803 0.007 2
198 . 18 MET HG3 H 2.463 0.010 2
199 . 18 MET CE C 16.129 0.000 1
200 . 18 MET N N 117.650 0.009 1
201 . 18 MET H H 7.465 0.004 1
202 . 18 MET CG C 32.023 0.079 1
203 . 18 MET HA H 4.408 0.006 1
204 . 18 MET HB3 H 2.193 0.002 2
205 . 18 MET HB2 H 1.924 0.008 2
206 . 18 MET HE H 1.913 0.000 1
207 . 19 PRO C C 177.699 0.000 1
208 . 19 PRO HA H 4.260 0.006 1
209 . 19 PRO HD3 H 3.729 0.008 2
210 . 19 PRO HD2 H 3.572 0.007 2
211 . 19 PRO CB C 31.607 0.062 1
212 . 19 PRO CA C 65.025 0.027 1
213 . 19 PRO CG C 28.177 0.060 1
214 . 19 PRO HG3 H 1.854 0.009 2
215 . 19 PRO CD C 50.999 0.033 1
216 . 19 PRO HG2 H 2.043 0.007 2
217 . 19 PRO HB3 H 1.750 0.009 2
218 . 19 PRO HB2 H 2.369 0.006 2
219 . 20 GLN C C 176.747 0.000 1
220 . 20 GLN HA H 4.216 0.008 1
221 . 20 GLN CB C 28.835 0.039 1
222 . 20 GLN CA C 55.198 0.039 1
223 . 20 GLN CG C 33.655 0.041 1
224 . 20 GLN HG3 H 2.559 0.006 2
225 . 20 GLN CD C 181.347 0.015 1
226 . 20 GLN N N 110.945 0.034 1
227 . 20 GLN H H 7.367 0.004 1
228 . 20 GLN HE22 H 7.553 0.001 2
229 . 20 GLN HE21 H 7.005 0.001 2
230 . 20 GLN HG2 H 2.357 0.015 2
231 . 20 GLN NE2 N 112.090 0.001 1
232 . 20 GLN HB3 H 1.955 0.007 2
233 . 20 GLN HB2 H 2.251 0.011 2
234 . 21 LEU C C 178.667 0.000 1
235 . 21 LEU CB C 43.304 0.085 1
236 . 21 LEU CA C 53.146 0.029 1
237 . 21 LEU CG C 25.908 0.061 1
238 . 21 LEU N N 119.484 0.004 1
239 . 21 LEU CD1 C 23.014 0.033 1
240 . 21 LEU CD2 C 25.656 0.026 1
241 . 21 LEU HA H 4.366 0.009 1
242 . 21 LEU HG H 1.104 0.010 1
243 . 21 LEU H H 7.126 0.004 1
244 . 21 LEU HB3 H 1.124 0.017 2
245 . 21 LEU HB2 H 1.503 0.009 2
246 . 21 LEU HD2 H 0.671 0.008 1
247 . 21 LEU HD1 H 0.436 0.007 1
248 . 22 ASN C C 176.362 0.000 1
249 . 22 ASN ND2 N 111.969 0.004 1
250 . 22 ASN HD22 H 7.940 0.002 2
251 . 22 ASN HD21 H 6.884 0.002 2
252 . 22 ASN H H 9.617 0.004 1
253 . 22 ASN CA C 53.883 0.054 1
254 . 22 ASN CG C 179.426 0.038 1
255 . 22 ASN N N 123.729 0.004 1
256 . 22 ASN CB C 37.039 0.044 1
257 . 22 ASN HA H 4.363 0.010 1
258 . 22 ASN HB3 H 3.067 0.008 2
259 . 22 ASN HB2 H 2.757 0.011 2
260 . 23 ASP C C 176.784 0.000 1
261 . 23 ASP H H 8.917 0.004 1
262 . 23 ASP CA C 55.317 0.047 1
263 . 23 ASP N N 113.715 0.014 1
264 . 23 ASP CB C 40.213 0.014 1
265 . 23 ASP HA H 4.296 0.007 1
266 . 23 ASP HB3 H 2.614 0.005 2
267 . 23 ASP HB2 H 2.964 0.004 2
268 . 24 GLY C C 177.689 0.000 1
269 . 24 GLY H H 7.954 0.002 1
270 . 24 GLY HA2 H 4.118 0.000 2
271 . 24 GLY HA3 H 3.949 0.000 2
272 . 24 GLY CA C 46.258 0.037 1
273 . 24 GLY N N 104.658 0.019 1
274 . 25 LYS C C 177.160 0.000 1
275 . 25 LYS CB C 31.981 0.026 1
276 . 25 LYS CA C 56.988 0.029 1
277 . 25 LYS CG C 24.904 0.004 1
278 . 25 LYS CD C 29.050 0.067 1
279 . 25 LYS CE C 41.950 0.026 1
280 . 25 LYS N N 118.474 0.029 1
281 . 25 LYS HA H 4.246 0.019 1
282 . 25 LYS HD3 H 1.677 0.011 1
283 . 25 LYS HD2 H 1.677 0.011 1
284 . 25 LYS HE2 H 2.968 0.011 1
285 . 25 LYS HE3 H 2.968 0.011 1
286 . 25 LYS HG2 H 1.421 0.025 1
287 . 25 LYS HG3 H 1.480 0.040 1
288 . 25 LYS H H 7.909 0.004 1
289 . 25 LYS HB3 H 2.075 0.010 1
290 . 25 LYS HB2 H 1.988 0.016 1
291 . 26 GLY C C 174.441 0.000 1
292 . 26 GLY H H 8.129 0.004 1
293 . 26 GLY HA2 H 4.460 0.003 2
294 . 26 GLY HA3 H 3.973 0.015 2
295 . 26 GLY CA C 44.738 0.047 1
296 . 26 GLY N N 109.052 0.009 1
297 . 27 SER C C 174.408 0.000 1
298 . 27 SER H H 8.731 0.002 1
299 . 27 SER CA C 57.241 0.033 1
300 . 27 SER N N 113.573 0.014 1
301 . 27 SER CB C 67.001 0.017 1
302 . 27 SER HA H 4.784 0.009 1
303 . 27 SER HB3 H 3.430 0.007 2
304 . 27 SER HB2 H 3.563 0.011 2
305 . 28 SER C C 176.777 0.000 1
306 . 28 SER H H 8.883 0.003 1
307 . 28 SER CA C 57.248 0.006 1
308 . 28 SER N N 118.906 0.005 1
309 . 28 SER CB C 64.376 0.037 1
310 . 28 SER HA H 4.655 0.010 1
311 . 28 SER HG H 4.432 0.000 1
312 . 28 SER HB3 H 4.317 0.004 1
313 . 28 SER HB2 H 3.986 0.009 1
314 . 29 ARG C C 178.895 0.000 1
315 . 29 ARG CB C 30.373 0.055 1
316 . 29 ARG CA C 60.594 0.012 1
317 . 29 ARG CG C 28.490 0.011 1
318 . 29 ARG CD C 43.268 0.039 1
319 . 29 ARG N N 123.043 0.006 1
320 . 29 ARG HA H 3.912 0.008 1
321 . 29 ARG HD3 H 3.364 0.010 1
322 . 29 ARG HD2 H 3.364 0.010 1
323 . 29 ARG HG2 H 1.729 0.009 1
324 . 29 ARG HG3 H 1.729 0.009 1
325 . 29 ARG H H 9.453 0.004 1
326 . 29 ARG HB3 H 2.012 0.017 1
327 . 29 ARG HB2 H 2.012 0.017 1
328 . 30 ILE C C 179.132 0.000 1
329 . 30 ILE CB C 38.221 0.005 1
330 . 30 ILE CA C 64.233 0.044 1
331 . 30 ILE N N 116.229 0.010 1
332 . 30 ILE CG1 C 28.796 0.040 1
333 . 30 ILE CD1 C 13.303 0.018 1
334 . 30 ILE HB H 1.820 0.005 1
335 . 30 ILE CG2 C 17.430 0.021 1
336 . 30 ILE HA H 3.872 0.007 1
337 . 30 ILE HG12 H 1.283 0.006 2
338 . 30 ILE HG13 H 1.579 0.009 2
339 . 30 ILE H H 8.083 0.005 1
340 . 30 ILE HG2 H 0.967 0.008 1
341 . 30 ILE HD1 H 0.932 0.023 1
342 . 31 VAL C C 179.603 0.000 1
343 . 31 VAL HA H 3.663 0.010 1
344 . 31 VAL CB C 31.799 0.036 1
345 . 31 VAL CA C 66.220 0.052 1
346 . 31 VAL HB H 2.056 0.010 1
347 . 31 VAL N N 122.993 0.017 1
348 . 31 VAL H H 7.290 0.004 1
349 . 31 VAL CG1 C 21.208 0.008 1
350 . 31 VAL CG2 C 21.208 0.008 1
351 . 31 VAL HG2 H 1.022 0.014 1
352 . 31 VAL HG1 H 1.022 0.014 1
353 . 32 LEU C C 178.268 0.000 1
354 . 32 LEU CB C 42.078 0.040 1
355 . 32 LEU CA C 58.015 0.028 1
356 . 32 LEU CG C 27.729 0.023 1
357 . 32 LEU N N 121.691 0.007 1
358 . 32 LEU CD1 C 26.828 0.020 1
359 . 32 LEU CD2 C 23.302 0.124 1
360 . 32 LEU HA H 4.190 0.010 1
361 . 32 LEU HG H 1.849 0.003 1
362 . 32 LEU H H 7.871 0.003 1
363 . 32 LEU HB3 H 1.538 0.004 2
364 . 32 LEU HB2 H 2.088 0.007 2
365 . 32 LEU HD2 H 1.064 0.004 1
366 . 32 LEU HD1 H 1.023 0.007 1
367 . 33 LYS C C 178.612 0.000 1
368 . 33 LYS CB C 32.260 0.033 1
369 . 33 LYS CA C 60.417 0.050 1
370 . 33 LYS CG C 25.199 0.028 1
371 . 33 LYS CD C 29.613 0.040 1
372 . 33 LYS CE C 42.042 0.046 1
373 . 33 LYS N N 118.653 0.003 1
374 . 33 LYS HA H 3.243 0.012 1
375 . 33 LYS HD3 H 1.512 0.012 1
376 . 33 LYS HD2 H 1.512 0.012 1
377 . 33 LYS HE2 H 2.700 0.021 1
378 . 33 LYS HE3 H 2.735 0.027 1
379 . 33 LYS HG2 H 0.302 0.004 2
380 . 33 LYS HG3 H 0.998 0.004 2
381 . 33 LYS H H 8.676 0.004 1
382 . 33 LYS HB3 H 1.694 0.011 1
383 . 33 LYS HB2 H 1.482 0.012 1
384 . 34 LYS C C 178.301 0.000 1
385 . 34 LYS CB C 32.254 0.017 1
386 . 34 LYS CA C 59.013 0.033 1
387 . 34 LYS CG C 24.938 0.086 1
388 . 34 LYS CD C 28.705 0.005 1
389 . 34 LYS CE C 42.373 0.000 1
390 . 34 LYS N N 117.005 0.035 1
391 . 34 LYS HA H 3.837 0.005 1
392 . 34 LYS HD3 H 1.589 0.000 2
393 . 34 LYS HD2 H 1.717 0.003 2
394 . 34 LYS HE2 H 2.981 0.001 1
395 . 34 LYS HE3 H 2.981 0.001 1
396 . 34 LYS HG2 H 1.310 0.010 2
397 . 34 LYS HG3 H 1.442 0.008 2
398 . 34 LYS H H 7.610 0.004 1
399 . 34 LYS HB3 H 1.900 0.001 1
400 . 34 LYS HB2 H 1.900 0.001 1
401 . 35 TYR C C 180.795 0.000 1
402 . 35 TYR CE1 C 118.269 0.020 1
403 . 35 TYR CB C 39.136 0.016 1
404 . 35 TYR CA C 62.150 0.042 1
405 . 35 TYR N N 118.513 0.007 1
406 . 35 TYR CE2 C 118.269 0.020 1
407 . 35 TYR CD2 C 132.959 0.166 1
408 . 35 TYR HA H 4.230 0.012 1
409 . 35 TYR CD1 C 132.959 0.166 1
410 . 35 TYR H H 8.118 0.001 1
411 . 35 TYR HB3 H 3.202 0.023 1
412 . 35 TYR HB2 H 3.187 0.004 1
413 . 35 TYR HE1 H 6.814 0.002 1
414 . 35 TYR HD1 H 7.050 0.005 1
415 . 36 VAL C C 177.792 0.000 1
416 . 36 VAL HA H 3.658 0.009 1
417 . 36 VAL CB C 31.790 0.013 1
418 . 36 VAL CA C 67.675 0.038 1
419 . 36 VAL HB H 2.416 0.008 1
420 . 36 VAL N N 121.702 0.011 1
421 . 36 VAL H H 8.879 0.004 1
422 . 36 VAL CG1 C 22.279 0.013 2
423 . 36 VAL CG2 C 23.931 0.022 2
424 . 36 VAL HG2 H 1.376 0.007 1
425 . 36 VAL HG1 H 1.207 0.008 1
426 . 37 LYS C C 179.247 0.000 1
427 . 37 LYS CB C 32.279 0.043 1
428 . 37 LYS CA C 59.929 0.042 1
429 . 37 LYS CG C 25.486 0.079 1
430 . 37 LYS CD C 29.472 0.081 1
431 . 37 LYS CE C 41.660 0.020 1
432 . 37 LYS N N 118.589 0.004 1
433 . 37 LYS HA H 3.342 0.005 1
434 . 37 LYS HD3 H 1.335 0.008 1
435 . 37 LYS HD2 H 1.335 0.008 1
436 . 37 LYS HE2 H 2.577 0.007 1
437 . 37 LYS HE3 H 2.577 0.007 1
438 . 37 LYS HG2 H 0.728 0.009 2
439 . 37 LYS HG3 H 0.979 0.005 2
440 . 37 LYS H H 8.299 0.002 1
441 . 37 LYS HB3 H 1.625 0.008 1
442 . 37 LYS HB2 H 1.625 0.008 1
443 . 38 ASP C C 179.279 0.000 1
444 . 38 ASP H H 8.259 0.005 1
445 . 38 ASP CA C 55.895 0.070 1
446 . 38 ASP N N 115.428 0.007 1
447 . 38 ASP CB C 40.566 0.045 1
448 . 38 ASP HA H 4.185 0.007 1
449 . 38 ASP HB3 H 2.376 0.009 2
450 . 38 ASP HB2 H 2.537 0.010 2
451 . 39 THR C C 174.506 0.000 1
452 . 39 THR HA H 3.491 0.008 1
453 . 39 THR H H 7.862 0.004 1
454 . 39 THR CA C 65.213 0.077 1
455 . 39 THR HG1 H 3.770 0.003 1
456 . 39 THR N N 116.328 0.015 1
457 . 39 THR CB C 68.726 0.055 1
458 . 39 THR HB H 3.378 0.010 1
459 . 39 THR CG2 C 20.635 0.042 1
460 . 39 THR HG2 H 0.360 0.010 1
461 . 40 TYR CE1 C 117.114 0.106 1
462 . 40 TYR CB C 37.653 0.034 1
463 . 40 TYR CA C 55.000 0.035 1
464 . 40 TYR N N 119.612 0.004 1
465 . 40 TYR CE2 C 117.114 0.106 1
466 . 40 TYR CD2 C 134.195 0.117 1
467 . 40 TYR HA H 4.904 0.001 1
468 . 40 TYR CD1 C 134.195 0.117 1
469 . 40 TYR H H 7.942 0.005 1
470 . 40 TYR HB3 H 2.974 0.005 2
471 . 40 TYR HB2 H 2.800 0.008 2
472 . 40 TYR HE1 H 6.700 0.003 1
473 . 40 TYR HD1 H 7.289 0.003 1
474 . 41 PRO C C 179.968 0.000 1
475 . 41 PRO HA H 4.367 0.008 1
476 . 41 PRO HD3 H 3.236 0.005 2
477 . 41 PRO HD2 H 3.597 0.007 2
478 . 41 PRO CB C 31.757 0.062 1
479 . 41 PRO CA C 64.611 0.024 1
480 . 41 PRO CG C 27.243 0.047 1
481 . 41 PRO HG3 H 1.901 0.008 1
482 . 41 PRO CD C 50.337 0.042 1
483 . 41 PRO HG2 H 1.901 0.008 1
484 . 41 PRO HB3 H 1.907 0.005 2
485 . 41 PRO HB2 H 2.260 0.006 2
486 . 42 ILE C C 179.719 0.000 1
487 . 42 ILE CB C 37.169 0.031 1
488 . 42 ILE CA C 63.573 0.052 1
489 . 42 ILE N N 119.294 0.021 1
490 . 42 ILE CG1 C 28.567 0.045 1
491 . 42 ILE CD1 C 12.684 0.049 1
492 . 42 ILE HB H 1.951 0.007 1
493 . 42 ILE CG2 C 17.509 0.071 1
494 . 42 ILE HA H 3.943 0.005 1
495 . 42 ILE HG12 H 1.248 0.008 2
496 . 42 ILE HG13 H 1.520 0.008 2
497 . 42 ILE H H 8.332 0.006 1
498 . 42 ILE HG2 H 0.907 0.009 1
499 . 42 ILE HD1 H 0.868 0.006 1
500 . 43 VAL C C 178.895 0.000 1
501 . 43 VAL HA H 4.182 0.010 1
502 . 43 VAL CB C 31.615 0.039 1
503 . 43 VAL CA C 64.021 0.035 1
504 . 43 VAL HB H 2.390 0.005 1
505 . 43 VAL N N 118.581 0.006 1
506 . 43 VAL H H 7.479 0.006 1
507 . 43 VAL CG1 C 21.169 0.026 1
508 . 43 VAL CG2 C 21.178 0.025 1
509 . 43 VAL HG2 H 0.888 0.006 1
510 . 43 VAL HG1 H 0.888 0.006 1
511 . 44 GLY C C 174.665 0.000 1
512 . 44 GLY H H 8.465 0.002 1
513 . 44 GLY HA2 H 3.446 0.007 2
514 . 44 GLY HA3 H 3.036 0.006 2
515 . 44 GLY CA C 46.194 0.028 1
516 . 44 GLY N N 105.524 0.026 1
517 . 45 SER C C 175.583 0.000 1
518 . 45 SER H H 7.564 0.005 1
519 . 45 SER CA C 57.818 0.003 1
520 . 45 SER N N 111.506 0.016 1
521 . 45 SER CB C 63.940 0.076 1
522 . 45 SER HA H 4.453 0.000 1
523 . 45 SER HB3 H 3.956 0.000 2
524 . 45 SER HB2 H 4.010 0.000 2
525 . 46 ALA H H 7.912 0.002 1
526 . 46 ALA CA C 52.620 0.028 1
527 . 46 ALA N N 108.875 0.004 1
528 . 46 ALA CB C 19.373 0.016 1
529 . 46 ALA HA H 4.435 0.010 1
530 . 46 ALA HB H 1.760 0.009 1
531 . 47 SER C C 176.465 0.000 1
532 . 47 SER H H 9.264 0.008 1
533 . 47 SER CA C 60.892 0.046 1
534 . 47 SER N N 119.216 0.009 1
535 . 47 SER CB C 62.601 0.003 1
536 . 47 SER HA H 4.292 0.009 1
537 . 47 SER HB3 H 3.991 0.001 1
538 . 47 SER HB2 H 3.991 0.001 1
539 . 48 ASN C C 175.791 0.000 1
540 . 48 ASN ND2 N 109.697 0.001 1
541 . 48 ASN HD22 H 7.698 0.001 2
542 . 48 ASN HD21 H 6.873 0.002 2
543 . 48 ASN H H 8.206 0.004 1
544 . 48 ASN CA C 51.744 0.041 1
545 . 48 ASN CG C 178.519 0.003 1
546 . 48 ASN N N 117.173 0.003 1
547 . 48 ASN CB C 37.373 0.047 1
548 . 48 ASN HA H 5.088 0.010 1
549 . 48 ASN HB3 H 2.839 0.013 2
550 . 48 ASN HB2 H 3.167 0.010 2
551 . 49 PHE HZ H 6.865 0.003 1
552 . 49 PHE C C 177.535 0.000 1
553 . 49 PHE CE1 C 129.658 0.085 1
554 . 49 PHE CB C 39.586 0.048 1
555 . 49 PHE CA C 61.417 0.052 1
556 . 49 PHE N N 119.063 0.005 1
557 . 49 PHE CE2 C 129.658 0.085 1
558 . 49 PHE CD2 C 133.653 0.002 1
559 . 49 PHE HA H 4.513 0.011 1
560 . 49 PHE CD1 C 133.653 0.002 1
561 . 49 PHE CZ C 128.368 0.007 1
562 . 49 PHE H H 7.631 0.004 1
563 . 49 PHE HB3 H 2.952 0.013 2
564 . 49 PHE HB2 H 3.772 0.012 2
565 . 49 PHE HE1 H 6.891 0.004 1
566 . 49 PHE HD1 H 7.544 0.002 1
567 . 50 ASP C C 178.877 0.000 1
568 . 50 ASP H H 8.748 0.001 1
569 . 50 ASP CA C 58.723 0.025 1
570 . 50 ASP N N 116.674 0.014 1
571 . 50 ASP CB C 40.587 0.031 1
572 . 50 ASP HA H 3.934 0.007 1
573 . 50 ASP HB3 H 2.591 0.000 2
574 . 50 ASP HB2 H 2.672 0.000 2
575 . 51 TYR C C 179.965 0.000 1
576 . 51 TYR CE1 C 118.216 0.000 1
577 . 51 TYR CB C 38.518 0.066 1
578 . 51 TYR CA C 61.065 0.028 1
579 . 51 TYR N N 118.727 0.004 1
580 . 51 TYR CE2 C 118.216 0.000 1
581 . 51 TYR CD2 C 132.879 0.014 1
582 . 51 TYR HA H 4.168 0.007 1
583 . 51 TYR CD1 C 132.879 0.014 1
584 . 51 TYR H H 7.984 0.002 1
585 . 51 TYR HB3 H 3.190 0.010 2
586 . 51 TYR HB2 H 2.848 0.012 2
587 . 51 TYR HE1 H 6.815 0.005 1
588 . 51 TYR HD1 H 7.023 0.001 1
589 . 52 LEU C C 180.806 0.000 1
590 . 52 LEU CB C 39.641 0.048 1
591 . 52 LEU CA C 57.437 0.047 1
592 . 52 LEU CG C 26.840 0.048 1
593 . 52 LEU N N 121.654 0.008 1
594 . 52 LEU CD1 C 21.777 0.014 1
595 . 52 LEU CD2 C 25.578 0.019 1
596 . 52 LEU HA H 3.505 0.007 1
597 . 52 LEU HG H 1.655 0.005 1
598 . 52 LEU H H 8.191 0.001 1
599 . 52 LEU HB3 H -0.002 0.006 2
600 . 52 LEU HB2 H 1.270 0.009 2
601 . 52 LEU HD2 H 0.773 0.002 1
602 . 52 LEU HD1 H 0.720 0.002 1
603 . 53 PHE HZ H 7.083 0.007 1
604 . 53 PHE C C 177.160 0.000 1
605 . 53 PHE CE1 C 130.709 0.136 1
606 . 53 PHE CB C 39.256 0.041 1
607 . 53 PHE CA C 62.067 0.026 1
608 . 53 PHE N N 122.195 0.002 1
609 . 53 PHE CE2 C 130.709 0.136 1
610 . 53 PHE CD2 C 131.900 0.043 1
611 . 53 PHE HA H 3.780 0.010 1
612 . 53 PHE CD1 C 131.900 0.043 1
613 . 53 PHE CZ C 128.646 0.123 1
614 . 53 PHE H H 9.071 0.002 1
615 . 53 PHE HB3 H 2.232 0.003 2
616 . 53 PHE HB2 H 2.726 0.002 2
617 . 53 PHE HE1 H 7.197 0.002 1
618 . 53 PHE HD1 H 7.086 0.001 1
619 . 54 ASN C C 179.908 0.000 1
620 . 54 ASN ND2 N 112.867 0.000 1
621 . 54 ASN HD22 H 7.615 0.001 2
622 . 54 ASN HD21 H 7.114 0.002 2
623 . 54 ASN H H 8.429 0.003 1
624 . 54 ASN CA C 56.036 0.028 1
625 . 54 ASN CG C 177.204 0.010 1
626 . 54 ASN N N 117.155 0.019 1
627 . 54 ASN CB C 37.585 0.047 1
628 . 54 ASN HA H 4.126 0.009 1
629 . 54 ASN HB3 H 2.650 0.008 2
630 . 54 ASN HB2 H 2.856 0.007 2
631 . 55 SER C C 176.948 0.000 1
632 . 55 SER H H 8.066 0.003 1
633 . 55 SER CA C 61.261 0.058 1
634 . 55 SER N N 115.309 0.027 1
635 . 55 SER CB C 62.571 0.080 1
636 . 55 SER HA H 3.974 0.009 1
637 . 55 SER HB3 H 3.567 0.009 2
638 . 55 SER HB2 H 3.862 0.000 2
639 . 56 ALA C C 181.188 0.000 1
640 . 56 ALA H H 7.634 0.004 1
641 . 56 ALA CA C 54.739 0.031 1
642 . 56 ALA N N 123.538 0.009 1
643 . 56 ALA CB C 18.564 0.049 1
644 . 56 ALA HA H 4.101 0.010 1
645 . 56 ALA HB H 1.256 0.010 1
646 . 57 ILE C C 178.084 0.000 1
647 . 57 ILE CB C 36.141 0.029 1
648 . 57 ILE CA C 64.097 0.037 1
649 . 57 ILE N N 118.440 0.017 1
650 . 57 ILE CG1 C 27.927 0.036 1
651 . 57 ILE CD1 C 11.919 0.031 1
652 . 57 ILE HB H 1.755 0.009 1
653 . 57 ILE CG2 C 16.629 0.037 1
654 . 57 ILE HA H 3.288 0.007 1
655 . 57 ILE HG12 H 1.047 0.006 2
656 . 57 ILE HG13 H 0.700 0.009 2
657 . 57 ILE H H 7.897 0.004 1
658 . 57 ILE HG2 H 0.647 0.006 1
659 . 57 ILE HD1 H 0.378 0.006 1
660 . 58 LYS C C 180.256 0.000 1
661 . 58 LYS CB C 32.337 0.058 1
662 . 58 LYS CA C 59.764 0.059 1
663 . 58 LYS CG C 24.942 0.015 1
664 . 58 LYS CD C 29.535 0.013 1
665 . 58 LYS CE C 41.883 0.026 1
666 . 58 LYS N N 118.325 0.010 1
667 . 58 LYS HA H 3.846 0.006 1
668 . 58 LYS HD3 H 1.625 0.002 1
669 . 58 LYS HD2 H 1.625 0.002 1
670 . 58 LYS HE2 H 2.919 0.006 1
671 . 58 LYS HE3 H 2.919 0.006 1
672 . 58 LYS HG2 H 1.308 0.001 2
673 . 58 LYS HG3 H 1.445 0.012 2
674 . 58 LYS H H 7.527 0.003 1
675 . 58 LYS HB3 H 1.832 0.002 2
676 . 58 LYS HB2 H 1.880 0.007 2
677 . 59 LYS C C 180.136 0.000 1
678 . 59 LYS CB C 31.738 0.007 1
679 . 59 LYS CA C 58.829 0.045 1
680 . 59 LYS CG C 24.846 0.042 1
681 . 59 LYS CD C 28.818 0.001 1
682 . 59 LYS CE C 41.872 0.001 1
683 . 59 LYS N N 118.586 0.011 1
684 . 59 LYS HA H 4.104 0.007 1
685 . 59 LYS HD3 H 1.639 0.008 1
686 . 59 LYS HD2 H 1.639 0.008 1
687 . 59 LYS HE2 H 2.913 0.000 1
688 . 59 LYS HE3 H 2.913 0.000 1
689 . 59 LYS HG2 H 1.502 0.005 1
690 . 59 LYS HG3 H 1.502 0.005 1
691 . 59 LYS H H 7.904 0.002 1
692 . 59 LYS HB3 H 1.889 0.001 2
693 . 59 LYS HB2 H 1.939 0.000 2
694 . 60 CYS C C 179.328 0.000 1
695 . 60 CYS H H 8.245 0.006 1
696 . 60 CYS CA C 63.236 0.055 1
697 . 60 CYS N N 117.035 0.016 1
698 . 60 CYS CB C 27.706 0.038 1
699 . 60 CYS HA H 4.547 0.009 1
700 . 60 CYS HB3 H 2.708 0.007 2
701 . 60 CYS HB2 H 3.100 0.010 2
702 . 61 VAL C C 181.611 0.000 1
703 . 61 VAL HA H 4.163 0.008 1
704 . 61 VAL CB C 31.549 0.045 1
705 . 61 VAL CA C 65.186 0.038 1
706 . 61 VAL HB H 2.155 0.008 1
707 . 61 VAL N N 121.818 0.033 1
708 . 61 VAL H H 8.465 0.004 1
709 . 61 VAL CG1 C 22.649 0.003 1
710 . 61 VAL CG2 C 21.160 0.013 1
711 . 61 VAL HG2 H 0.924 0.011 1
712 . 61 VAL HG1 H 0.787 0.007 1
713 . 62 GLU C C 179.528 0.000 1
714 . 62 GLU H H 8.550 0.004 1
715 . 62 GLU CA C 59.416 0.050 1
716 . 62 GLU CG C 36.335 0.041 1
717 . 62 GLU HG3 H 2.248 0.013 2
718 . 62 GLU N N 122.637 0.022 1
719 . 62 GLU HB3 H 2.207 0.018 2
720 . 62 GLU CB C 29.251 0.048 1
721 . 62 GLU HA H 3.995 0.009 1
722 . 62 GLU HG2 H 2.436 0.008 2
723 . 62 GLU HB2 H 2.055 0.009 2
724 . 63 ASN C C 176.987 0.000 1
725 . 63 ASN ND2 N 111.678 0.007 1
726 . 63 ASN HD22 H 6.961 0.003 2
727 . 63 ASN HD21 H 7.773 0.001 2
728 . 63 ASN H H 8.201 0.001 1
729 . 63 ASN CA C 53.238 0.036 1
730 . 63 ASN CG C 177.834 0.000 1
731 . 63 ASN N N 113.723 0.014 1
732 . 63 ASN CB C 38.892 0.043 1
733 . 63 ASN HA H 4.725 0.008 1
734 . 63 ASN HB3 H 2.877 0.019 2
735 . 63 ASN HB2 H 2.952 0.015 2
736 . 64 GLY C C 175.257 0.000 1
737 . 64 GLY H H 7.832 0.003 1
738 . 64 GLY HA2 H 4.175 0.011 2
739 . 64 GLY HA3 H 3.901 0.004 2
740 . 64 GLY CA C 45.750 0.028 1
741 . 64 GLY N N 107.208 0.008 1
742 . 65 GLU C C 178.701 0.000 1
743 . 65 GLU H H 8.427 0.005 1
744 . 65 GLU CA C 58.794 0.050 1
745 . 65 GLU CG C 36.857 0.040 1
746 . 65 GLU HG3 H 2.106 0.004 2
747 . 65 GLU N N 118.429 0.004 1
748 . 65 GLU HB3 H 2.065 0.029 1
749 . 65 GLU CB C 30.483 0.026 1
750 . 65 GLU HA H 4.159 0.009 1
751 . 65 GLU HG2 H 2.315 0.001 2
752 . 65 GLU HB2 H 2.065 0.029 1
753 . 66 LEU C C 176.141 0.000 1
754 . 66 LEU CB C 46.050 0.025 1
755 . 66 LEU CA C 51.842 0.072 1
756 . 66 LEU CG C 26.985 0.082 1
757 . 66 LEU N N 114.005 0.004 1
758 . 66 LEU CD1 C 25.469 0.048 1
759 . 66 LEU CD2 C 23.696 0.008 1
760 . 66 LEU HA H 5.086 0.011 1
761 . 66 LEU HG H 1.349 0.010 1
762 . 66 LEU H H 7.122 0.005 1
763 . 66 LEU HB3 H 1.229 0.004 1
764 . 66 LEU HB2 H 1.228 0.004 1
765 . 66 LEU HD2 H 0.824 0.004 1
766 . 66 LEU HD1 H 0.734 0.001 1
767 . 67 VAL C C 175.102 0.000 1
768 . 67 VAL HA H 4.366 0.009 1
769 . 67 VAL CB C 35.222 0.017 1
770 . 67 VAL CA C 60.117 0.022 1
771 . 67 VAL HB H 1.870 0.008 1
772 . 67 VAL N N 115.617 0.016 1
773 . 67 VAL H H 9.142 0.004 1
774 . 67 VAL CG1 C 19.875 0.011 1
775 . 67 VAL CG2 C 21.266 0.040 1
776 . 67 VAL HG2 H 0.799 0.007 1
777 . 67 VAL HG1 H 0.724 0.007 1
778 . 68 GLN HA H 5.249 0.010 1
779 . 68 GLN CB C 30.163 0.049 1
780 . 68 GLN CA C 52.581 0.032 1
781 . 68 GLN CG C 34.726 0.022 1
782 . 68 GLN HG3 H 2.205 0.010 2
783 . 68 GLN CD C 180.939 0.018 1
784 . 68 GLN N N 122.325 0.023 1
785 . 68 GLN H H 8.860 0.005 1
786 . 68 GLN HE22 H 7.017 0.003 2
787 . 68 GLN HE21 H 6.708 0.002 2
788 . 68 GLN HG2 H 2.005 0.006 2
789 . 68 GLN NE2 N 110.200 0.000 1
790 . 68 GLN HB3 H 1.812 0.000 1
791 . 68 GLN HB2 H 1.812 0.000 1
792 . 69 PRO C C 178.391 0.000 1
793 . 69 PRO HA H 4.371 0.008 1
794 . 69 PRO HD3 H 3.380 0.006 2
795 . 69 PRO HD2 H 3.866 0.007 2
796 . 69 PRO CB C 32.470 0.025 1
797 . 69 PRO CA C 64.087 0.024 1
798 . 69 PRO CG C 27.113 0.018 1
799 . 69 PRO HG3 H 1.870 0.004 1
800 . 69 PRO CD C 50.084 0.030 1
801 . 69 PRO HG2 H 1.870 0.004 1
802 . 69 PRO HB3 H 1.971 0.007 2
803 . 69 PRO HB2 H 2.330 0.006 2
804 . 70 LYS C C 177.748 0.000 1
805 . 70 LYS CB C 32.292 0.043 1
806 . 70 LYS CA C 54.397 0.062 1
807 . 70 LYS CG C 24.972 0.031 1
808 . 70 LYS CD C 28.714 0.017 1
809 . 70 LYS CE C 42.060 0.009 1
810 . 70 LYS N N 119.043 0.006 1
811 . 70 LYS HA H 4.582 0.007 1
812 . 70 LYS HD3 H 1.674 0.001 1
813 . 70 LYS HD2 H 1.674 0.001 1
814 . 70 LYS HE2 H 2.949 0.003 1
815 . 70 LYS HE3 H 2.949 0.003 1
816 . 70 LYS HG2 H 1.446 0.005 2
817 . 70 LYS HG3 H 1.295 0.003 2
818 . 70 LYS H H 9.174 0.003 1
819 . 70 LYS HB3 H 2.096 0.004 2
820 . 70 LYS HB2 H 1.707 0.011 2
821 . 71 GLY H H 7.580 0.003 1
822 . 71 GLY HA2 H 4.503 0.004 2
823 . 71 GLY HA3 H 3.956 0.001 2
824 . 71 GLY CA C 44.855 0.033 1
825 . 71 GLY N N 107.086 0.007 1
826 . 72 PRO C C 178.984 0.000 1
827 . 72 PRO HA H 4.302 0.007 1
828 . 72 PRO HD3 H 3.741 0.006 2
829 . 72 PRO HD2 H 3.589 0.008 2
830 . 72 PRO CB C 32.019 0.058 1
831 . 72 PRO CA C 64.668 0.072 1
832 . 72 PRO CG C 27.152 0.023 1
833 . 72 PRO HG3 H 2.017 0.008 1
834 . 72 PRO CD C 49.834 0.058 1
835 . 72 PRO HG2 H 2.017 0.008 1
836 . 72 PRO HB3 H 1.985 0.001 2
837 . 72 PRO HB2 H 2.308 0.004 2
838 . 73 SER C C 175.950 0.000 1
839 . 73 SER H H 8.554 0.011 1
840 . 73 SER CA C 58.522 0.026 1
841 . 73 SER N N 112.963 0.018 1
842 . 73 SER CB C 63.394 0.038 1
843 . 73 SER HA H 4.611 0.010 1
844 . 73 SER HB3 H 3.971 0.010 1
845 . 73 SER HB2 H 3.956 0.017 1
846 . 74 GLY C C 174.751 0.000 1
847 . 74 GLY H H 7.659 0.003 1
848 . 74 GLY HA2 H 4.369 0.011 2
849 . 74 GLY HA3 H 3.662 0.013 2
850 . 74 GLY CA C 44.338 0.043 1
851 . 74 GLY N N 109.467 0.005 1
852 . 75 ILE C C 175.130 0.000 1
853 . 75 ILE CB C 39.533 0.064 1
854 . 75 ILE CA C 61.457 0.072 1
855 . 75 ILE N N 118.523 0.016 1
856 . 75 ILE CG1 C 27.619 0.047 1
857 . 75 ILE CD1 C 13.761 0.010 1
858 . 75 ILE HB H 1.716 0.007 1
859 . 75 ILE CG2 C 17.535 0.039 1
860 . 75 ILE HA H 3.898 0.006 1
861 . 75 ILE HG12 H 1.162 0.005 2
862 . 75 ILE HG13 H 1.278 0.006 2
863 . 75 ILE H H 8.083 0.001 1
864 . 75 ILE HG2 H 0.816 0.008 1
865 . 75 ILE HD1 H 0.774 0.006 1
866 . 76 ILE C C 175.446 0.000 1
867 . 76 ILE CB C 40.168 0.033 1
868 . 76 ILE CA C 59.952 0.043 1
869 . 76 ILE N N 123.124 0.033 1
870 . 76 ILE CG1 C 28.387 0.023 1
871 . 76 ILE CD1 C 14.217 0.025 1
872 . 76 ILE HB H 1.765 0.012 1
873 . 76 ILE CG2 C 19.108 0.038 1
874 . 76 ILE HA H 4.704 0.007 1
875 . 76 ILE HG12 H 0.903 0.007 2
876 . 76 ILE HG13 H 1.760 0.008 2
877 . 76 ILE H H 8.544 0.002 1
878 . 76 ILE HG2 H 0.807 0.007 1
879 . 76 ILE HD1 H 0.770 0.006 1
880 . 77 LYS C C 176.722 0.000 1
881 . 77 LYS CB C 36.647 0.033 1
882 . 77 LYS CA C 54.157 0.032 1
883 . 77 LYS CG C 25.209 0.008 1
884 . 77 LYS CD C 29.712 0.013 1
885 . 77 LYS CE C 41.770 0.000 1
886 . 77 LYS N N 121.389 0.004 1
887 . 77 LYS HA H 4.699 0.007 1
888 . 77 LYS HD3 H 1.558 0.003 1
889 . 77 LYS HD2 H 1.558 0.003 1
890 . 77 LYS HE2 H 2.866 0.002 1
891 . 77 LYS HE3 H 2.866 0.002 1
892 . 77 LYS HG2 H 1.207 0.004 2
893 . 77 LYS HG3 H 1.327 0.002 2
894 . 77 LYS H H 8.683 0.004 1
895 . 77 LYS HB3 H 1.738 0.007 2
896 . 77 LYS HB2 H 1.444 0.007 2
897 . 78 LEU C C 177.763 0.000 1
898 . 78 LEU CB C 43.217 0.081 1
899 . 78 LEU CA C 55.333 0.027 1
900 . 78 LEU CG C 27.142 0.002 1
901 . 78 LEU N N 121.290 0.006 1
902 . 78 LEU CD1 C 24.939 0.060 1
903 . 78 LEU CD2 C 24.939 0.060 1
904 . 78 LEU HA H 4.341 0.005 1
905 . 78 LEU HG H 1.489 0.004 1
906 . 78 LEU H H 8.750 0.005 1
907 . 78 LEU HB3 H 1.495 0.006 2
908 . 78 LEU HB2 H 1.604 0.009 2
909 . 78 LEU HD2 H 0.927 0.008 1
910 . 78 LEU HD1 H 0.927 0.008 1
911 . 79 ASN C C 176.043 0.000 1
912 . 79 ASN ND2 N 111.774 0.004 1
913 . 79 ASN HD22 H 7.921 0.001 2
914 . 79 ASN HD21 H 6.996 0.000 2
915 . 79 ASN H H 7.842 0.006 1
916 . 79 ASN CA C 51.956 0.048 1
917 . 79 ASN CG C 177.552 0.000 1
918 . 79 ASN N N 120.917 0.011 1
919 . 79 ASN CB C 38.502 0.054 1
920 . 79 ASN HA H 4.667 0.007 1
921 . 79 ASN HB3 H 3.057 0.008 2
922 . 79 ASN HB2 H 2.189 0.008 2
923 . 80 LYS C C 177.562 0.000 1
924 . 80 LYS CB C 32.686 0.005 1
925 . 80 LYS CA C 56.755 0.003 1
926 . 80 LYS CG C 24.904 0.005 1
927 . 80 LYS CD C 29.166 0.019 1
928 . 80 LYS CE C 41.918 0.000 1
929 . 80 LYS N N 124.522 0.008 1
930 . 80 LYS HA H 4.238 0.001 1
931 . 80 LYS HD3 H 1.686 0.001 1
932 . 80 LYS HD2 H 1.686 0.001 1
933 . 80 LYS HE2 H 2.982 0.001 1
934 . 80 LYS HE3 H 2.982 0.001 1
935 . 80 LYS HG2 H 1.413 0.001 1
936 . 80 LYS HG3 H 1.413 0.001 1
937 . 80 LYS H H 8.379 0.004 1
938 . 80 LYS HB3 H 1.798 0.001 1
939 . 80 LYS HB2 H 1.743 0.002 1
940 . 81 LYS C C 177.575 0.000 1
941 . 81 LYS CB C 32.758 0.048 1
942 . 81 LYS CA C 56.348 0.001 1
943 . 81 LYS CG C 24.907 0.001 1
944 . 81 LYS CD C 29.076 0.045 1
945 . 81 LYS CE C 41.915 0.003 1
946 . 81 LYS N N 120.737 0.031 1
947 . 81 LYS HA H 4.292 0.023 1
948 . 81 LYS HD3 H 1.682 0.001 1
949 . 81 LYS HD2 H 1.682 0.001 1
950 . 81 LYS HE2 H 2.978 0.001 1
951 . 81 LYS HE3 H 2.978 0.001 1
952 . 81 LYS HG2 H 1.388 0.001 1
953 . 81 LYS HG3 H 1.388 0.001 1
954 . 81 LYS H H 8.167 0.003 1
955 . 81 LYS HB3 H 1.804 0.027 1
956 . 81 LYS HB2 H 1.722 0.001 1
957 . 82 LYS C C 177.406 0.000 1
958 . 82 LYS CB C 33.062 0.030 1
959 . 82 LYS CA C 56.016 0.010 1
960 . 82 LYS CG C 24.822 0.000 1
961 . 82 LYS CD C 29.035 0.002 1
962 . 82 LYS CE C 41.945 0.001 1
963 . 82 LYS N N 121.507 0.018 1
964 . 82 LYS HA H 4.298 0.001 1
965 . 82 LYS HD3 H 1.681 0.000 1
966 . 82 LYS HD2 H 1.681 0.000 1
967 . 82 LYS HE2 H 2.976 0.001 1
968 . 82 LYS HE3 H 2.976 0.001 1
969 . 82 LYS HG2 H 1.388 0.001 1
970 . 82 LYS HG3 H 1.388 0.001 1
971 . 82 LYS H H 8.084 0.003 1
972 . 82 LYS HB3 H 1.814 0.001 2
973 . 82 LYS HB2 H 1.722 0.001 2
974 . 83 VAL C C 176.650 0.000 1
975 . 83 VAL HA H 4.054 0.007 1
976 . 83 VAL CB C 32.765 0.042 1
977 . 83 VAL CA C 62.079 0.022 1
978 . 83 VAL HB H 2.005 0.006 1
979 . 83 VAL N N 121.678 0.031 1
980 . 83 VAL H H 8.097 0.004 1
981 . 83 VAL CG1 C 20.904 0.002 1
982 . 83 VAL CG2 C 20.904 0.002 1
983 . 83 VAL HG2 H 0.917 0.006 1
984 . 83 VAL HG1 H 0.903 0.015 1
985 . 84 LYS C C 177.226 0.000 1
986 . 84 LYS CB C 32.906 0.011 1
987 . 84 LYS CA C 55.882 0.012 1
988 . 84 LYS CG C 24.577 0.005 1
989 . 84 LYS CD C 29.125 0.048 1
990 . 84 LYS CE C 41.944 0.000 1
991 . 84 LYS N N 108.377 0.005 1
992 . 84 LYS HA H 4.327 0.002 1
993 . 84 LYS HD3 H 1.680 0.002 1
994 . 84 LYS HD2 H 1.680 0.002 1
995 . 84 LYS HE2 H 2.961 0.001 1
996 . 84 LYS HE3 H 2.961 0.001 1
997 . 84 LYS HG2 H 1.389 0.001 1
998 . 84 LYS HG3 H 1.389 0.001 1
999 . 84 LYS H H 8.470 0.002 1
1000 . 84 LYS HB3 H 1.814 0.000 2
1001 . 84 LYS HB2 H 1.722 0.002 2
1002 . 85 LEU C C 178.303 0.000 1
1003 . 85 LEU CB C 42.449 0.051 1
1004 . 85 LEU CA C 54.854 0.068 1
1005 . 85 LEU CG C 26.879 0.009 1
1006 . 85 LEU N N 124.561 0.004 1
1007 . 85 LEU CD1 C 23.268 0.017 1
1008 . 85 LEU CD2 C 24.903 0.025 1
1009 . 85 LEU HA H 4.397 0.008 1
1010 . 85 LEU HG H 1.619 0.009 1
1011 . 85 LEU H H 8.471 0.005 1
1012 . 85 LEU HB3 H 1.615 0.011 1
1013 . 85 LEU HB2 H 1.615 0.011 1
1014 . 85 LEU HD2 H 0.905 0.010 1
1015 . 85 LEU HD1 H 0.840 0.002 1
1016 . 86 SER C C 174.893 0.000 1
1017 . 86 SER H H 8.414 0.005 1
1018 . 86 SER CA C 58.049 0.020 1
1019 . 86 SER N N 116.989 0.010 1
1020 . 86 SER CB C 63.776 0.005 1
1021 . 86 SER HA H 4.532 0.002 1
1022 . 86 SER HB3 H 3.878 0.000 1
1023 . 86 SER HB2 H 3.878 0.000 1
1024 . 87 THR HA H 4.133 0.010 1
1025 . 87 THR H H 7.880 0.004 1
1026 . 87 THR CA C 63.022 0.075 1
1027 . 87 THR N N 120.367 0.007 1
1028 . 87 THR CB C 70.521 0.042 1
1029 . 87 THR HB H 4.239 0.010 1
1030 . 87 THR CG2 C 21.933 0.029 1
1031 . 87 THR HG2 H 1.145 0.008 1
stop_
save_