Content for NMR-STAR saveframe, "spectral_peak_list_1"
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 30947
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 2
_Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details
;
A combined overlay of 1H-1H 2D COSY, TOCSY, and ROESY experiments
were used to assign the proton chemical shifts. Peaks were picked
within the TOCSY spectrum as peak height maxima allowed for the
most precise measurement of shifts between the experiments employed.
Peaks denoted (ROE) in the list were found in the 2D 1H-1H ROESY spectrum.
;
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Notes on peak picking and annotation:
1) Chemical shifts were calculated only from non-ROE peaks, using TOCSY maxima and in cases of overlap, the centerpoint of a phase-sensitve COSY crosspeak
2) Diastereotopic protons and methyl groups were annotate such that the more upfield of the pair was labeled 1 and the more downfield labeled 2. If superimposed and not resolvable in the f2 dimension, then the group was labeled 12. e.g. For leucine methyl groups, resolved: HD1 and HD2. For leucine beta protons, not resolved - HB12.
3) Peaks that were solely chosen from the ROESY spectrum are indicated with (ROE) in parentheses. No ROE peaks that also included a TOCSY peak were used to generate the NMR ensemble or any of the associated restraints.
f2 (ppm) f1 (ppm) Annotation
1 0.89 4.30 Leu(10)HD1-HA
2 0.89 8.08 Leu(10)HD1-HN
3 0.92 8.17 Leu(4)HD1-HN
4 0.92 4.21 Leu(4)HD1-HA
5 0.92 4.29 Leu(11)HD1-HA
6 0.93 7.97 Leu(11)HD1-HN
7 0.94 4.30 Leu(10)HD2-HA
8 0.94 8.08 Leu(10)HD2-HN
9 0.97 8.16 Leu(4)HD2-HN
10 0.97 4.21 Leu(4)HD2-HA
11 0.97 3.90 Leu(4)HD12-Ser(6)HB1(ROE)
12 0.98 7.97 Leu(11)HD2-HN
13 0.98 4.30 Leu(11)HD2-HA
14 1.16 8.04 Thr(3)HB-HN
15 1.16 4.15 Thr(3)HG-HB
16 1.16 4.31 Thr(3)HG-HA
17 1.43 3.90 Ala(7)HB-Gly(8)HA12(ROE)
18 1.44 3.95 Ala(7)HB-Ser(6)HB2(ROE)
19 1.44 4.34 Ala(7)HB-HA
20 1.44 8.31 Ala(7)HB-HN
21 1.51 4.33 Lys13/ 14 HG12-HA
22 1.51 8.08 Lys(13)HG12-HN
23 1.52 8.32 Lys(14)HG12-HN
24 1.60 4.22 Leu(4)HB12/ HG-HA
25 1.61 8.17 Leu(4)HB12/ HG-HN
26 1.61 8.37 Leu(4)HB12/ HG-Asn(5)HN(ROE)
27 1.62 8.08 Leu(10)HB12/ HG-HN
28 1.66 8.25 Leu(11)HB12/ HG-Gly(12)HN(ROE)
29 1.67 3.97 Leu(11)HB12/ HG-Gly(8)HA12(ROE)
30 1.67 7.97 Leu(11)HB12/ HG-HN
31 1.67 3.89 Leu(11)HB12/ HG-Ser(6)HB1(ROE)
32 1.68 3.91 Leu(11)HB12/ HG-Gly(8)HA12(ROE)
33 1.68 4.32 Leu(11)HB12/ HG-HA
34 1.71 8.06 Lys(13)HD12-HN
35 1.72 4.37 Lys(13)HD12-HA
36 1.72 8.32 Lys(14)HD12-hN
37 1.72 4.33 Lys(14)HD12-HA
38 1.80 4.37 Lys(13)HB1-HA
39 1.80 8.07 Lys(13)HB1-HN
40 1.81 4.32 Lys(14)HB1-HA
41 1.82 8.31 Lys(14)HB1-HN
42 1.87 4.32 Lys(14)HB2-HA
43 1.87 8.31 Lys(14)HB2-HN
44 1.88 4.36 Lys(13)HB2-HA
45 1.89 8.08 Lys(13)HB2-HN
46 2.83 6.92 Asn(5)HB12-NH1 (ROE)
47 2.83 7.58 Asn(5)HB12-NH2 (ROE)
48 2.85 8.37 Asn(5)HB12-HN
49 2.86 8.22 Asn(5)HB12-Ser(6)HN (ROE)
50 2.87 4.74 Asn(5)HB12-HA
51 3.03 4.33 Lys13/ 14 HE12/ HA
52 3.06 7.91 Tyr(9)HB12-HN
53 3.07 4.57 Tyr(9)HB12-HA
54 3.07 7.14 Tyr(9)HB12-H26 (ROE)
55 3.07 8.08 Tyr(9)HB12-Leu(10)HN (ROE)
56 3.28 7.65 Trp(2)HB1-H4
57 3.28 7.30 Trp(2)HB1-H2 (ROE/ allylic coupling)
58 3.29 8.58 Trp(2)HB1-HN
59 3.29 4.85 Trp(2)HB1-HA
60 3.31 8.05 Trp(2)HB12-Thr(3)HN (ROE)
61 3.33 7.30 Trp(2)HB2-H2 (ROE/ allylic coupling)
62 3.33 8.58 Trp(2)HB2-HN
63 3.34 7.65 Trp(2)HB2-H4 (ROE)
64 3.34 4.85 Trp(2)HB2-HA
65 3.89 4.41 Ser(6)HB1-HA
66 3.89 1.66 Ser(6)HB1-Leu(11)HB12/ HG(ROE)
67 3.89 0.95 Ser(6)HB1-Leu(4)HD12(ROE)
68 3.89 7.97 Gly(8)HA12-Leu(11)NH(ROE)
69 3.90 1.43 Gly(8)HA12-Ala(7)HB(ROE0
70 3.90 8.26 Gly(8)HA12-HN
71 3.90 7.91 Gly(8)HA12-Tyr(9)HN (ROE)
72 3.91 7.90 Gly(8)HA12-Tyr(9)HN(ROE)
73 3.92 1.67 Gly(8)HA12-Leu(11)HB12/ HG(ROE)
74 3.94 8.23 Ser(6)HB12-HN
75 3.94 4.41 Ser(6)HB2-HA
76 3.95 1.44 Ser(6)HB2-Ala(7)HB2(ROE)
77 3.95 7.90 Ser(6)HB12-Tyr(9)HN (ROE)
78 3.97 1.66 Gly(12)HA12-Leu(11)HB12/ HG(ROE)
79 3.97 8.25 Gly(12)HA12-HN
80 3.97 8.08 Gly(12)HA12-Lys(13)HN (ROE)
81 3.97 8.08 Gly(12)HA12-Leu(10)HN (ROE)
82 4.14 8.36 Thr(3)HB-Asn(5)HN (ROE)
83 4.15 4.31 Thr(3)HB-HA
84 4.15 8.05 Thr(3)HB-HN
85 4.15 1.16 Thr(3)HB-HG
86 4.15 8.15 Thr(3)HB-Leu(4)HN (ROE)
87 4.21 8.36 Leu(4)HA-Asn(5)HN (ROE)
88 4.21 8.16 Leu(4)HA-HN
89 4.22 1.60 Leu(4)HA-HB12/ HG
90 4.22 0.95 Leu(4)HA-HD12
91 4.30 1.85 Lys(14)HA-HD12/ HB12f
92 4.30 1.50 Lys(14)HA-HG12
93 4.31 1.16 Thr(3)HA-HG
94 4.31 4.15 Thr(3)HA-HB
95 4.31 0.94 Leu(11)HA-HD12
96 4.31 1.62 Leu(10)HA-HB12/ HG
97 4.31 0.93 Leu(10)HA-HD12
98 4.31 8.16 Thr(3)HA-Leu(4)HN (ROE)
99 4.32 1.67 Leu(11)HA-HB12/ HG
100 4.32 8.31 Ala(7)HA-HN
101 4.32 8.25 Ala(7)HA-Gly(8)HA12 (ROE)
102 4.32 8.05 Thr(3)HA-HN
103 4.33 7.97 Leu(11)HA-HN
104 4.34 1.44 Ala(7)HA-HB
105 4.35 8.31 Lys(14)HA-HN
106 4.36 8.08 Leu(10)HA-HN
107 4.36 1.85 Lys(13)HA-HD12/ HB12
108 4.36 8.08 Lys(13)HA-HN
109 4.36 1.45 Lys(13)HA-HG12
110 4.41 8.22 Ser(6)HA-HN
111 4.41 8.31 Ser(6)HA-Ala(7)HN (ROE)
112 4.41 3.92 Ser(6)HA-HB12
113 4.56 3.06 Tyr(9)HA-HB12
114 4.57 7.91 Tyr(9)HA-HN
115 6.87 4.34 Tyr(9)H35-Ala(7)HA (ROE)
116 6.87 4.57 Tyr(9)H35-HA (ROE)
117 6.87 7.16 Tyr(9)H35-H26
118 6.88 3.06 Tyr(9)H35-HB12 (ROE)
119 6.88 0.92 Tyr(9)H35-Leu(10)HD12 (ROE)
120 6.92 2.87 Asn(5)NH1-HB12(ROE)
121 6.92 7.58 Asn(5)NH1-NH2(ROE)
122 7.13 0.91 Tyr(9)H26-Leu(10)HD12 (ROE)
123 7.14 7.91 Tyr(9)H26-HN(ROE)
124 7.14 1.51 Tyr(9)H26-Lys(13)HG12(ROE)
125 7.14 6.88 Tyr(9)H26-H35
126 7.14 4.34 Tyr(9)H26-Ala(7)HA (ROE)
127 7.14 4.57 Tyr(9)H26-HA (ROE)
128 7.14 3.06 Tyr(9)H26-HB12 (ROE)
129 7.15 3.91 Tyr(9)H26-Gly(8)HA12 (ROE)
130 7.19 7.67 Trp(2)H5-H4
131 7.20 7.28 Trp(2)H5-H6
132 7.20 7.55 Trp(2)H5-H7
133 7.28 7.55 Trp(2)H6-H7
134 7.28 7.67 Trp(2)H6-H4
135 7.28 7.19 Trp(2)H6-H5
136 7.30 10.13 Trp(2)H2-NH1
137 7.30 4.78 Trp(2)H2-HA (ROE)
138 7.30 3.32 Trp(2)H2-HB12 (ROE/ allylic coupling)
139 7.53 4.31 Trp(2)H7-Thr(3)HA(ROE)
140 7.54 7.28 Trp(2)H7-H6
141 7.54 7.67 Trp(2)H7-H4
142 7.54 7.19 Trp(2)H7-H5
143 7.54 10.13 Trp(2)H7-NH1 (ROE)
144 7.58 6.92 Asn(5)NH2-NH1 (ROE)
145 7.58 2.86 Asn(5)NH2-HB12 (ROE)
146 7.58 4.31 Asn(5)NH1-Thr(3)HA(ROE)
147 7.65 7.89 Trp(2)H4-Tyr(9)HN(ROE)
148 7.66 7.19 Trp(2)H4-H5
149 7.66 7.54 Trp(2)H4-H7
150 7.66 4.31 Trp(2)H4-Thr(3)HA(ROE)
151 7.66 3.33 Trp(2)H4-HB12 (ROE)
152 7.66 7.29 Trp(2)H4-H6
153 7.88 7.64 Tyr(9)HN-Trp(2)H4(ROE)
154 7.90 4.57 Tyr(9)HN-HA
155 7.90 3.93 Tyr(9)HN-Ser(6)HB12(ROE)
156 7.90 7.14 Tyr(9)HN-H26(ROE)
157 7.90 3.06 Tyr(9)HN-HB12
158 7.90 3.90 Tyr(9)HN-Gly(8)HA12 (ROE)
159 7.90 8.26 Tyr(9)HN-Gly(8)HN(ROE)
160 7.97 8.23 Leu(11)HN-Gly(12)HN(ROE)
161 7.97 3.89 Leu(11)HN-Gly(8)HA12(ROE)
162 7.97 4.33 Leu(11)HN-HA
163 7.97 1.68 Leu(11)HN-HB12/ HG
164 7.97 0.96 Leu(11)HN-HD12
165 7.97 4.57 Leu(11)HN-Tyr(9)HA (ROE)
166 8.04 1.15 Thr(3)HN-HG
167 8.04 4.32 Thr(3)HN-HA
168 8.04 4.15 Thr(3)HN-HB
169 8.04 3.31 Thr(3)HN-Trp(2)HB12 (ROE)
170 8.08 3.05 Leu(10)HN-Tyr(9)HB12 (ROE)
171 8.08 1.49 Lys(13)NH-HG12
172 8.08 0.91 Leu(10)HN-HD12
173 8.08 1.62 Leu(10)HN-HB12/ HG
174 8.08 1.82 Lys(13)HN-HB12/ HD12
175 8.08 4.56 Leu(10)HN-Tyr(9)HA (ROE)
176 8.08 4.35 Leu(10)HN-HA
177 8.08 4.37 Lys(13)HN-HA
178 8.08 3.97 Leu(10)HN-Gly(12)HA12 (ROE)
179 8.08 3.98 Lys(13)HN-Gly(12)HA12 (ROE)
180 8.15 4.22 Leu(4)HN-HA
181 8.15 4.33 Leu(4)HN-Thr(3)HA (ROE)
182 8.15 1.16 Leu(4)HN-Thr(3)HG (ROE)
183 8.15 0.95 Leu(4)HN-HD12
184 8.15 4.14 Leu(4)HN-Thr(3)HB (ROE)
185 8.16 1.61 Leu(4)HN-HB12/ HG
186 8.22 3.93 Ser(6)HN-HB12
187 8.22 4.41 Ser(6)HN-HA
188 8.22 2.86 Ser(6)HN-Asn(5)HB12 (ROE)
189 8.24 7.98 Gly(12)HN-Leu(11)HN(ROE)
190 8.24 1.66 Gly(12)HN-Leu(11)HB12/ HG(ROE)
191 8.25 3.89 Gly(8)HN-HA12
192 8.25 4.34 Gly(8)HN-Ala(7)HA (ROE)
193 8.25 3.97 Gly(12)HN-HA12
194 8.26 7.91 Gly(8)HN-Tyr(9)HN(ROE)
195 8.31 1.43 Ala(7)HN-HB
196 8.31 4.33 Lys(14)NH-HA
197 8.31 4.33 Ala(7)HN-HA
198 8.31 4.42 Ala(7)HN-Ser(6)HA (ROE)
199 8.31 1.45 Lys(14)HN-HG12
200 8.32 1.83 Lys(14)HN-HB12/ HD12
201 8.36 4.74 Asn(5)HN-HA
202 8.37 4.22 Asn(5)HN-Leu(4)HA (ROE)
203 8.37 1.61 Asn(5)HN-Leu(4)HB12/ HG (ROE)
204 8.37 0.95 Asn(5)HN-Leu(4)HD12 (ROE)
205 8.38 2.85 Asn(5)HN-HB12
206 8.56 3.33 Trp(2)HN-HB12
207 8.57 4.78 Trp(2)HN-HA
208 10.12 7.31 Trp(2)NH1-H2
209 10.12 7.54 Trp(2)NH1-H7 (ROE)
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 H . . 4761.9 Hz . . . 4.69 . . 30947 1
2 . . H 1 H . . 4761.9 Hz . . . 4.69 . . 30947 1
stop_
save_