data_30147
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Notch1 transmembrane and associated juxtamembrane segment
;
_BMRB_accession_number 30147
_BMRB_flat_file_name bmr30147.str
_Entry_type original
_Submission_date 2016-07-25
_Accession_date 2016-07-25
_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 Deatherage C. L. .
2 Lu Z. . .
3 Kroncke B. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 45
"13C chemical shifts" 137
"15N chemical shifts" 46
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-05-04 original BMRB .
stop_
_Original_release_date 2016-12-09
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structural and Biochemical Differences Between the Transmembrane Domains of Notch1 and the Amyloid Precursor Protein
;
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Deatherage C. L. .
2 Ma S. . .
3 Kronke B. M. .
4 Smith J. A. .
5 Lu Z. . .
6 Voehler M. . .
7 McFeeters R. L. .
8 Sanders C. R. .
stop_
_Journal_abbreviation .
_Journal_volume .
_Journal_issue .
_Journal_CSD 0353
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Neurogenic locus notch homolog protein 1'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 6849.948
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 59
_Mol_residue_sequence
;
MGHHHHHHVQSETVEPPPPA
QLHFMYVAAAAFVLLFFVGC
GVLLSRKRRRQHGQLWFPE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 MET 2 2 GLY 3 3 HIS 4 4 HIS 5 5 HIS
6 6 HIS 7 7 HIS 8 8 HIS 9 1721 VAL 10 1722 GLN
11 1723 SER 12 1724 GLU 13 1725 THR 14 1726 VAL 15 1727 GLU
16 1728 PRO 17 1729 PRO 18 1730 PRO 19 1731 PRO 20 1732 ALA
21 1733 GLN 22 1734 LEU 23 1735 HIS 24 1736 PHE 25 1737 MET
26 1738 TYR 27 1739 VAL 28 1740 ALA 29 1741 ALA 30 1742 ALA
31 1743 ALA 32 1744 PHE 33 1745 VAL 34 1746 LEU 35 1747 LEU
36 1748 PHE 37 1749 PHE 38 1750 VAL 39 1751 GLY 40 1752 CYS
41 1753 GLY 42 1754 VAL 43 1755 LEU 44 1756 LEU 45 1757 SER
46 1758 ARG 47 1759 LYS 48 1760 ARG 49 1761 ARG 50 1762 ARG
51 1763 GLN 52 1764 HIS 53 1765 GLY 54 1766 GLN 55 1767 LEU
56 1768 TRP 57 1769 PHE 58 1770 PRO 59 1771 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'NOTCH1, TAN1'
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$entity_1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pTrcHis .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type bicelle
_Details '350 uM [U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC bicelle, 1 mM EDTA, 65 mM imidazole, 2 mM DTT, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
'DHPC/DMPC bicelle' 150 mg/mL 'natural abundance'
DTT 2 mM 'natural abundance'
EDTA 1 mM 'natural abundance'
$entity_1 350 uM '[U-99% 15N]'
imidazole 65 mM 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type bicelle
_Details '500 uM [U-99% 13C; U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC bicelle, 100% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
'DHPC/DMPC bicelle' 150 mg/mL 'natural abundance'
$entity_1 500 uM '[U-99% 13C; U-99% 15N]'
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type bicelle
_Details '500 uM [U-99% 13C; U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC, 1 mM EDTA, 65 mM imidazole, 2 mM DTT, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
DHPC/DMPC 150 mg/mL 'natural abundance'
DTT 2 mM 'natural abundance'
EDTA 1 mM 'natural abundance'
$entity_1 500 uM '[U-99% 13C; U-99% 15N]'
imidazole 65 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'chemical shift calculation'
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name X-PLOR
_Version .
loop_
_Vendor
_Address
_Electronic_address
Brunger . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AvanceIII
_Field_strength 900
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AvanceIII
_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_C(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_3
save_
save_3D_H(CCO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_3
save_
save_3D_HCCH-TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_2
save_
save_3D_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 65 . mM
pH 5.5 . pH
pressure 1 . atm
temperature 318 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_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
water H 1 protons ppm 4.72 internal direct . . . 1.0
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_chemical_shifts_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D C(CO)NH'
'3D H(CCO)NH'
'3D HCCH-TOCSY'
'3D 1H-15N NOESY'
stop_
loop_
_Sample_label
$sample_1
$sample_3
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 8 8 HIS C C 174.2291 0.25 1
2 8 8 HIS CA C 55.6598 0.25 1
3 8 8 HIS CB C 29.6729 0.25 1
4 1721 9 VAL C C 175.7654 0.25 1
5 1721 9 VAL CA C 62.2113 0.25 1
6 1721 9 VAL CB C 32.9197 0.25 1
7 1721 9 VAL N N 122.2672 0.09 1
8 1722 10 GLN H H 8.3211 0.005 1
9 1722 10 GLN C C 175.7525 0.25 1
10 1722 10 GLN CA C 56.1130 0.25 1
11 1722 10 GLN CB C 29.4359 0.25 1
12 1722 10 GLN N N 124.4606 0.09 1
13 1723 11 SER H H 8.1068 0.005 1
14 1723 11 SER C C 174.2601 0.25 1
15 1723 11 SER CA C 58.4797 0.25 1
16 1723 11 SER CB C 63.8551 0.25 1
17 1723 11 SER N N 117.3477 0.09 1
18 1724 12 GLU H H 8.2855 0.005 1
19 1724 12 GLU C C 176.3393 0.25 1
20 1724 12 GLU CA C 56.6732 0.25 1
21 1724 12 GLU CB C 30.3036 0.25 1
22 1724 12 GLU N N 122.9389 0.09 1
23 1725 13 THR H H 8.0022 0.005 1
24 1725 13 THR C C 174.1499 0.25 1
25 1725 13 THR CA C 61.8790 0.25 1
26 1725 13 THR CB C 69.8853 0.25 1
27 1725 13 THR N N 115.8112 0.09 1
28 1726 14 VAL H H 7.9234 0.005 1
29 1726 14 VAL C C 175.4486 0.25 1
30 1726 14 VAL CA C 61.9496 0.25 1
31 1726 14 VAL CB C 32.9150 0.25 1
32 1726 14 VAL N N 122.8659 0.09 1
33 1727 15 GLU H H 8.1921 0.005 1
34 1727 15 GLU CA C 54.0448 0.25 1
35 1727 15 GLU CB C 29.8170 0.25 1
36 1727 15 GLU N N 126.4479 0.09 1
37 1731 19 PRO C C 177.3264 0.25 1
38 1731 19 PRO CA C 63.8753 0.25 1
39 1731 19 PRO CB C 31.8882 0.25 1
40 1732 20 ALA H H 8.2550 0.005 1
41 1732 20 ALA C C 178.6393 0.25 1
42 1732 20 ALA CA C 53.8175 0.25 1
43 1732 20 ALA CB C 19.0202 0.25 1
44 1732 20 ALA N N 122.5653 0.09 1
45 1733 21 GLN H H 8.0089 0.005 1
46 1733 21 GLN C C 176.9502 0.25 1
47 1733 21 GLN CA C 57.1714 0.25 1
48 1733 21 GLN CB C 29.0309 0.25 1
49 1733 21 GLN N N 117.7537 0.09 1
50 1734 22 LEU H H 7.7829 0.005 1
51 1734 22 LEU C C 177.4190 0.25 1
52 1734 22 LEU CA C 56.7854 0.25 1
53 1734 22 LEU CB C 42.0306 0.25 1
54 1734 22 LEU N N 120.9312 0.09 1
55 1735 23 HIS H H 8.0803 0.005 1
56 1735 23 HIS C C 176.7604 0.25 1
57 1735 23 HIS CA C 58.3900 0.25 1
58 1735 23 HIS CB C 29.3239 0.25 1
59 1735 23 HIS N N 117.7411 0.09 1
60 1736 24 PHE H H 8.1122 0.005 1
61 1736 24 PHE C C 176.8991 0.25 1
62 1736 24 PHE CA C 61.1328 0.25 1
63 1736 24 PHE CB C 38.7809 0.25 1
64 1736 24 PHE N N 119.3114 0.09 1
65 1737 25 MET H H 8.2293 0.005 1
66 1737 25 MET C C 177.7557 0.25 1
67 1737 25 MET CA C 58.8660 0.25 1
68 1737 25 MET CB C 32.1222 0.25 1
69 1737 25 MET N N 118.5353 0.09 1
70 1738 26 TYR H H 7.8404 0.005 1
71 1738 26 TYR C C 177.7948 0.25 1
72 1738 26 TYR CA C 60.4143 0.25 1
73 1738 26 TYR CB C 37.7341 0.25 1
74 1738 26 TYR N N 117.9139 0.09 1
75 1739 27 VAL H H 7.6770 0.005 1
76 1739 27 VAL C C 177.1475 0.25 1
77 1739 27 VAL CA C 66.7191 0.25 1
78 1739 27 VAL CB C 31.4246 0.25 1
79 1739 27 VAL N N 118.5196 0.09 1
80 1740 28 ALA H H 8.2165 0.005 1
81 1740 28 ALA C C 178.7659 0.25 1
82 1740 28 ALA CA C 55.3214 0.25 1
83 1740 28 ALA CB C 17.8573 0.25 1
84 1740 28 ALA N N 121.3142 0.09 1
85 1741 29 ALA H H 8.0648 0.005 1
86 1741 29 ALA C C 178.5788 0.25 1
87 1741 29 ALA CA C 55.4714 0.25 1
88 1741 29 ALA CB C 18.1537 0.25 1
89 1741 29 ALA N N 119.1342 0.09 1
90 1742 30 ALA H H 8.1860 0.005 1
91 1742 30 ALA C C 178.5853 0.25 1
92 1742 30 ALA CA C 55.5019 0.25 1
93 1742 30 ALA CB C 18.1355 0.25 1
94 1742 30 ALA N N 118.6171 0.09 1
95 1743 31 ALA H H 8.3528 0.005 1
96 1743 31 ALA C C 178.7082 0.25 1
97 1743 31 ALA CA C 55.4891 0.25 1
98 1743 31 ALA CB C 17.8649 0.25 1
99 1743 31 ALA N N 119.0190 0.09 1
100 1744 32 PHE H H 8.2685 0.005 1
101 1744 32 PHE C C 176.9921 0.25 1
102 1744 32 PHE CA C 61.8810 0.25 1
103 1744 32 PHE CB C 39.0086 0.25 1
104 1744 32 PHE N N 117.0612 0.09 1
105 1745 33 VAL H H 8.1860 0.005 1
106 1745 33 VAL C C 177.3581 0.25 1
107 1745 33 VAL CA C 67.3702 0.25 1
108 1745 33 VAL CB C 31.3113 0.25 1
109 1745 33 VAL N N 118.6171 0.09 1
110 1746 34 LEU H H 8.1538 0.005 1
111 1746 34 LEU C C 178.3724 0.25 1
112 1746 34 LEU CA C 58.8407 0.25 1
113 1746 34 LEU CB C 41.7846 0.25 1
114 1746 34 LEU N N 119.3846 0.09 1
115 1747 35 LEU H H 8.2697 0.005 1
116 1747 35 LEU CA C 58.3810 0.25 1
117 1747 35 LEU CB C 41.6400 0.25 1
118 1747 35 LEU N N 118.5962 0.09 1
119 1748 36 PHE H H 8.3536 0.005 1
120 1748 36 PHE C C 177.3252 0.25 1
121 1748 36 PHE CA C 61.8365 0.25 1
122 1748 36 PHE CB C 38.7933 0.25 1
123 1748 36 PHE N N 119.7792 0.09 1
124 1749 37 PHE H H 8.3528 0.005 1
125 1749 37 PHE C C 177.9521 0.25 1
126 1749 37 PHE CA C 62.0856 0.25 1
127 1749 37 PHE CB C 38.8039 0.25 1
128 1749 37 PHE N N 119.0190 0.09 1
129 1750 38 VAL H H 8.4780 0.005 1
130 1750 38 VAL C C 177.8393 0.25 1
131 1750 38 VAL CA C 66.9484 0.25 1
132 1750 38 VAL CB C 31.3496 0.25 1
133 1750 38 VAL N N 119.1186 0.09 1
134 1751 39 GLY H H 8.6110 0.005 1
135 1751 39 GLY C C 174.8709 0.25 1
136 1751 39 GLY CA C 47.6247 0.25 1
137 1751 39 GLY N N 107.3790 0.09 1
138 1752 40 CYS H H 8.1130 0.005 1
139 1752 40 CYS C C 176.4704 0.25 1
140 1752 40 CYS CA C 64.5269 0.25 1
141 1752 40 CYS CB C 26.8053 0.25 1
142 1752 40 CYS N N 118.8160 0.09 1
143 1753 41 GLY H H 8.1245 0.005 1
144 1753 41 GLY C C 175.3739 0.25 1
145 1753 41 GLY CA C 47.5383 0.25 1
146 1753 41 GLY N N 107.0459 0.09 1
147 1754 42 VAL H H 8.2606 0.005 1
148 1754 42 VAL C C 178.2195 0.25 1
149 1754 42 VAL CA C 66.4633 0.25 1
150 1754 42 VAL N N 121.9400 0.09 1
151 1755 43 LEU H H 7.8237 0.005 1
152 1755 43 LEU C C 179.1146 0.25 1
153 1755 43 LEU N N 120.1048 0.09 1
154 1756 44 LEU H H 8.1390 0.005 1
155 1756 44 LEU C C 178.2898 0.25 1
156 1756 44 LEU CA C 57.1246 0.25 1
157 1756 44 LEU CB C 41.9701 0.25 1
158 1756 44 LEU N N 118.1051 0.09 1
159 1757 45 SER H H 7.7272 0.005 1
160 1757 45 SER C C 175.7242 0.25 1
161 1757 45 SER CA C 60.7150 0.25 1
162 1757 45 SER CB C 63.6001 0.25 1
163 1757 45 SER N N 114.1808 0.09 1
164 1758 46 ARG H H 7.6909 0.005 1
165 1758 46 ARG C C 177.1557 0.25 1
166 1758 46 ARG CA C 57.6027 0.25 1
167 1758 46 ARG CB C 30.5127 0.25 1
168 1758 46 ARG N N 121.0586 0.09 1
169 1759 47 LYS H H 7.8237 0.005 1
170 1759 47 LYS C C 176.9984 0.25 1
171 1759 47 LYS CA C 57.3325 0.25 1
172 1759 47 LYS CB C 32.7040 0.25 1
173 1759 47 LYS N N 120.1048 0.09 1
174 1760 48 ARG H H 7.8824 0.005 1
175 1760 48 ARG C C 176.5053 0.25 1
176 1760 48 ARG CA C 56.8631 0.25 1
177 1760 48 ARG CB C 30.6437 0.25 1
178 1760 48 ARG N N 120.2304 0.09 1
179 1761 49 ARG H H 7.9693 0.005 1
180 1761 49 ARG C C 176.3997 0.25 1
181 1761 49 ARG CA C 56.7160 0.25 1
182 1761 49 ARG CB C 30.7581 0.25 1
183 1761 49 ARG N N 121.0306 0.09 1
184 1762 50 ARG H H 8.0658 0.005 1
185 1762 50 ARG C C 176.2058 0.25 1
186 1762 50 ARG CA C 56.4842 0.25 1
187 1762 50 ARG CB C 30.7609 0.25 1
188 1762 50 ARG N N 121.3536 0.09 1
189 1763 51 GLN H H 8.0891 0.005 1
190 1763 51 GLN C C 175.6810 0.25 1
191 1763 51 GLN CA C 56.1482 0.25 1
192 1763 51 GLN CB C 29.4302 0.25 1
193 1763 51 GLN N N 120.8144 0.09 1
194 1764 52 HIS H H 8.2512 0.005 1
195 1764 52 HIS C C 174.9845 0.25 1
196 1764 52 HIS CA C 55.8380 0.25 1
197 1764 52 HIS CB C 29.3982 0.25 1
198 1764 52 HIS N N 119.3142 0.09 1
199 1765 53 GLY H H 8.2682 0.005 1
200 1765 53 GLY C C 173.7442 0.25 1
201 1765 53 GLY CA C 45.5020 0.25 1
202 1765 53 GLY N N 110.0127 0.09 1
203 1766 54 GLN H H 8.0371 0.005 1
204 1766 54 GLN C C 175.5279 0.25 1
205 1766 54 GLN CA C 55.8368 0.25 1
206 1766 54 GLN CB C 29.6699 0.25 1
207 1766 54 GLN N N 119.9602 0.09 1
208 1767 55 LEU H H 8.0613 0.005 1
209 1767 55 LEU C C 176.1160 0.25 1
210 1767 55 LEU CA C 55.4128 0.25 1
211 1767 55 LEU CB C 42.5915 0.25 1
212 1767 55 LEU N N 122.5179 0.09 1
213 1768 56 TRP H H 7.7326 0.005 1
214 1768 56 TRP C C 174.5698 0.25 1
215 1768 56 TRP CA C 57.2801 0.25 1
216 1768 56 TRP CB C 29.9751 0.25 1
217 1768 56 TRP N N 120.3762 0.09 1
218 1769 57 PHE H H 7.5280 0.005 1
219 1769 57 PHE CA C 55.2301 0.25 1
220 1769 57 PHE CB C 39.6401 0.25 1
221 1769 57 PHE N N 121.2243 0.09 1
222 1770 58 PRO C C 175.5141 0.25 1
223 1770 58 PRO CA C 63.3046 0.25 1
224 1770 58 PRO CB C 31.46 0.25 1
225 1771 59 GLU H H 7.6645 0.005 1
226 1771 59 GLU CA C 57.8649 0.25 1
227 1771 59 GLU CB C 31.4557 0.25 1
228 1771 59 GLU N N 125.6644 0.09 1
stop_
save_