Content for NMR-STAR saveframe, "Caro"
save_Caro
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode Caro
_Spectral_peak_list.Entry_ID 19709
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 4
_Spectral_peak_list.Sample_label $NC_4
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $25C
_Spectral_peak_list.Experiment_ID 7
_Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY'
_Spectral_peak_list.Number_of_spectral_dimensions 3
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 3
#FORMAT xeasy3D
#INAME 1 H
#INAME 2 h
#INAME 3 C
#CYANAFORMAT HhC
1 6.809 0.672 131.579 3 U 1.145E+03 0.000E+00 - 0 2129 1851 2130 #VC 0.47734 #QU 0.896 #SUP 1.00
2129 1895 2130 #VC 0.52266 #QU 0.984 #SUP 1.00
2 6.811 1.085 131.765 0 U 5.811E+02 0.000E+00 - 0 2129 1731 2130
3 6.818 2.924 131.788 0 U 7.302E+02 0.000E+00 - 0 2129 1602 2130
4 6.814 3.349 131.765 0 U 7.277E+02 0.000E+00 - 0 2129 1601 2130
5 6.809 3.786 131.788 3 U 7.077E+02 0.000E+00 - 0 2129 1309 2130 #VC 0.47235 #QU 0.838 #SUP 0.99
2129 1872 2130 #VC 0.52765 #QU 0.925 #SUP 0.99
6 6.811 8.633 131.691 0 U 6.743E+02 0.000E+00 - 0 2129 121 2130
7 6.909 0.670 131.551 0 U 7.671E+02 0.000E+00 - 0 2132 1895 2131
8 6.337 1.258 131.223 0 U 7.677E+02 0.000E+00 - 0 2133 2083 2134
9 6.336 2.494 130.910 0 U 1.646E+03 0.000E+00 - 0 2133 1793 2134
10 6.336 2.627 130.910 0 U 1.572E+03 0.000E+00 - 0 2133 1794 2134
11 6.336 4.635 130.910 0 U 1.517E+03 0.000E+00 - 0 2133 1335 2134
12 6.336 5.955 130.910 0 U 3.052E+03 0.000E+00 - 0 2133 2135 2134
13 6.330 8.361 131.082 0 U 6.831E+02 0.000E+00 - 0 2133 320 2134
14 5.950 0.906 129.848 0 U 1.446E+03 0.000E+00 - 0 2135 1811 2136
15 5.952 5.332 129.749 0 U 1.392E+03 0.000E+00 - 0 2135 2137 2136
16 5.950 6.339 129.848 0 U 2.574E+03 0.000E+00 - 0 2135 2133 2136
17 5.329 5.964 128.501 0 U 9.908E+02 0.000E+00 - 0 2137 2135 2138
18 6.569 0.858 131.245 3 U 7.787E+02 0.000E+00 - 0 2139 1719 2140 #VC 0.26249 #QU 0.278 #SUP 0.87
2139 2070 2140 #VC 0.73751 #QU 0.817 #SUP 0.87
19 6.567 0.933 131.464 0 U 6.605E+02 0.000E+00 - 0 2139 1889 2140
20 6.564 1.182 131.445 0 U 1.401E+03 0.000E+00 - 0 2139 1636 2140
21 6.565 1.757 131.417 0 U 2.251E+03 0.000E+00 - 0 2139 1891 2140
22 6.565 2.029 131.325 0 U 1.436E+03 0.000E+00 - 0 2139 1890 2140
23 6.571 4.891 131.293 3 U 1.175E+03 0.000E+00 - 0 2139 1389 2140 #VC 0.47282 #QU 0.732 #SUP 0.99
2139 1390 2140 #VC 0.52718 #QU 0.975 #SUP 0.99
24 6.567 7.019 131.267 0 U 3.125E+03 0.000E+00 - 0 2139 2141 2140
25 6.558 8.940 131.253 0 U 1.147E+03 0.000E+00 - 0 2139 295 2140
26 7.013 4.249 130.204 0 U 9.162E+02 0.000E+00 - 0 2141 1430 2142
27 7.011 6.572 130.205 0 U 1.631E+03 0.000E+00 - 0 2141 2139 2142
28 6.633 0.835 130.781 3 U 1.938E+03 0.000E+00 - 0 2143 1719 2144 #VC 0.73568 #QU 0.877 #SUP 0.92
2143 2070 2144 #VC 0.26432 #QU 0.329 #SUP 0.92
29 6.630 0.943 130.738 0 U 8.590E+02 0.000E+00 - 0 2143 1954 2144
30 6.633 1.067 130.709 0 U 1.450E+03 0.000E+00 - 0 2143 2065 2144
31 6.629 1.184 130.709 3 U 8.260E+02 0.000E+00 - 0 2143 1636 2144 #VC 0.42408 #QU 0.972 #SUP 0.99
2143 1974 2144 #VC 0.31739 #QU 0.593 #SUP 0.99
2143 1979 2144 #VC 0.25852 #QU 0.537 #SUP 0.99
32 6.631 2.321 130.775 0 U 6.720E+02 0.000E+00 - 0 2143 1961 2144
33 6.631 2.766 130.775 0 U 1.035E+03 0.000E+00 - 0 2143 1962 2144
34 6.627 3.736 130.883 0 U 1.156E+03 0.000E+00 - 0 2143 1436 2144
35 6.631 7.083 130.775 0 U 3.876E+03 0.000E+00 - 0 2143 2145 2144
36 6.629 8.437 130.771 3 U 6.954E+02 0.000E+00 - 0 2143 289 2144 #VC 0.47763 #QU 0.878 #SUP 0.99
2143 133 2144 #VC 0.52237 #QU 0.954 #SUP 0.99
37 7.084 0.637 130.788 0 U 8.103E+02 0.000E+00 - 0 2145 1690 2146
38 7.080 0.717 130.764 3 U 9.179E+02 0.000E+00 - 0 2145 1977 2146 #QU 0.973 #SUP 0.97
39 7.084 0.845 130.740 3 U 5.758E+02 0.000E+00 - 0 2145 1719 2146 #VC 0.24303 #QU 0.522 #SUP 1.00
2145 2070 2146 #VC 0.44371 #QU 0.997 #SUP 1.00
2145 1572 2146 #VC 0.31327 #QU 0.356 #SUP 1.00
40 7.080 0.934 130.859 3 U 7.070E+02 0.000E+00 - 0 2145 1688 2146 #VC 0.41920 #QU 0.955 #SUP 0.99
2145 1840 2146 #VC 0.32639 #QU 0.737 #SUP 0.99
2145 1954 2146 #VC 0.25441 #QU 0.563 #SUP 0.99
41 7.079 1.088 130.864 0 U 8.223E+02 0.000E+00 - 0 2145 2065 2146
42 7.082 1.182 130.864 3 U 6.032E+02 0.000E+00 - 0 2145 1636 2146 #VC 0.48779 #QU 0.969 #SUP 0.99
2145 1974 2146 #VC 0.12187 #QU 0.235 #SUP 0.99
2145 1979 2146 #VC 0.39034 #QU 0.768 #SUP 0.99
43 7.082 1.253 130.774 3 U 9.073E+02 0.000E+00 - 0 2145 1898 2146 #VC 0.48984 #QU 0.770 #SUP 1.00
2145 1635 2146 #VC 0.51016 #QU 0.995 #SUP 1.00
44 7.077 1.739 130.702 0 U 1.045E+03 0.000E+00 - 0 2145 1590 2146
45 7.081 6.635 130.725 0 U 3.258E+03 0.000E+00 - 0 2145 2143 2146
46 7.022 0.613 128.290 0 U 9.044E+02 0.000E+00 - 0 2174 1690 2173
47 7.024 0.703 128.361 3 U 6.741E+02 0.000E+00 - 0 2174 1977 2173 #QU 0.831 #SUP 0.83
48 7.026 1.725 128.483 0 U 6.960E+02 0.000E+00 - 0 2174 1590 2173
49 7.020 4.496 128.314 0 U 6.419E+02 0.000E+00 - 0 2174 2212 2173
50 7.040 0.925 132.593 0 U 2.968E+03 0.000E+00 - 0 2085 1730 2086
51 7.040 1.075 132.593 0 U 2.374E+03 0.000E+00 - 0 2085 1731 2086
52 7.040 1.587 132.593 3 U 7.021E+02 0.000E+00 - 0 2085 1888 2086 #QU 0.572 #SUP 0.57
53 7.040 1.789 132.593 0 U 1.433E+03 0.000E+00 - 0 2085 1299 2086
54 7.040 1.916 132.593 0 U 7.184E+02 0.000E+00 - 0 2085 1732 2086
55 7.040 3.036 132.593 0 U 2.742E+03 0.000E+00 - 0 2085 1734 2086
56 7.040 3.144 132.593 0 U 2.301E+03 0.000E+00 - 0 2085 1733 2086
57 7.037 3.616 132.608 0 U 6.070E+02 0.000E+00 - 0 2085 1308 2086
58 7.042 4.160 132.603 0 U 2.068E+03 0.000E+00 - 0 2085 1307 2086
59 7.040 6.723 132.593 0 U 1.784E+04 0.000E+00 - 0 2085 2087 2086
60 7.037 8.922 132.606 0 U 1.162E+03 0.000E+00 - 0 2085 67 2086
61 6.719 0.928 118.354 3 U 4.114E+03 0.000E+00 - 0 2087 1730 2088 #VC 0.54443 #QU 0.982 #SUP 0.99
2087 1889 2088 #VC 0.45557 #QU 0.570 #SUP 0.99
62 6.719 1.050 118.354 3 U 2.606E+03 0.000E+00 - 0 2087 1731 2088 #VC 0.55028 #QU 0.622 #SUP 0.79
2087 1887 2088 #VC 0.44972 #QU 0.457 #SUP 0.79
63 6.719 7.042 118.354 0 U 2.195E+04 0.000E+00 - 0 2087 2085 2088
64 6.424 1.235 131.674 0 U 1.781E+03 0.000E+00 - 0 2089 1591 2090
65 6.424 1.936 131.725 3 U 2.601E+03 0.000E+00 - 0 2089 1871 2090 #VC 0.52106 #QU 1.000 #SUP 1.00
2089 1593 2090 #VC 0.47894 #QU 0.848 #SUP 1.00
66 6.426 5.278 131.802 0 U 1.371E+03 0.000E+00 - 0 2089 1377 2090
67 6.424 6.265 131.725 0 U 4.717E+03 0.000E+00 - 0 2089 2091 2090
68 6.420 6.900 131.741 0 U 1.567E+03 0.000E+00 - 0 2089 2132 2090
69 6.434 9.554 131.919 0 U 8.297E+02 0.000E+00 - 0 2089 274 2090
70 6.261 1.009 118.510 0 U 7.304E+02 0.000E+00 - 0 2091 1867 2092
71 6.258 1.225 118.526 3 U 1.657E+03 0.000E+00 - 0 2091 1591 2092 #VC 0.79487 #QU 0.873 #SUP 0.90
2091 1514 2092 #VC 0.20513 #QU 0.229 #SUP 0.90
72 6.258 1.478 118.526 3 U 2.115E+03 0.000E+00 - 0 2091 1868 2092 #VC 0.48196 #QU 0.780 #SUP 0.96
2091 1901 2092 #VC 0.51804 #QU 0.837 #SUP 0.96
73 6.262 1.581 118.721 0 U 7.486E+02 0.000E+00 - 0 2091 1900 2092
74 6.260 1.943 118.633 0 U 2.446E+03 0.000E+00 - 0 2091 1593 2092
75 6.260 2.217 118.571 0 U 1.084E+03 0.000E+00 - 0 2091 1902 2092
76 6.259 2.694 118.671 0 U 6.455E+02 0.000E+00 - 0 2091 1869 2092
77 6.259 6.426 118.542 0 U 9.600E+03 0.000E+00 - 0 2091 2089 2092
78 7.009 0.971 127.125 0 U 2.773E+03 0.000E+00 - 0 2093 1754 2094
79 7.009 1.959 127.125 0 U 1.278E+03 0.000E+00 - 0 2093 1755 2094
80 7.013 2.662 127.117 0 U 8.938E+02 0.000E+00 - 0 2093 1750 2094
81 7.010 3.084 127.203 0 U 1.066E+03 0.000E+00 - 0 2093 1751 2094
82 7.007 3.983 127.119 0 U 1.015E+03 0.000E+00 - 0 2093 1313 2094
83 7.011 10.438 127.300 0 U 2.807E+03 0.000E+00 - 0 2093 2095 2094
84 7.249 0.911 125.741 0 U 5.317E+02 0.000E+00 - 0 2099 1639 2100
85 7.232 1.934 125.386 0 U 6.877E+02 0.000E+00 - 0 2099 1593 2100
86 7.236 2.219 125.558 0 U 7.562E+02 0.000E+00 - 0 2099 1902 2100
87 7.231 4.016 125.503 0 U 5.487E+02 0.000E+00 - 0 2099 1417 2100
88 7.240 4.255 125.717 0 U 9.824E+02 0.000E+00 - 0 2099 1480 2100
89 7.237 7.031 125.737 0 U 1.904E+03 0.000E+00 - 0 2099 2102 2100
90 7.237 7.130 125.737 0 U 1.162E+03 0.000E+00 - 0 2099 2103 2100
91 7.237 7.581 125.737 0 U 1.854E+03 0.000E+00 - 0 2099 2097 2100
92 7.244 9.523 125.734 0 U 8.892E+02 0.000E+00 - 0 2099 280 2100
93 7.575 7.241 114.968 0 U 2.654E+03 0.000E+00 - 0 2097 2099 2098
94 7.575 10.438 114.968 0 U 1.206E+03 0.000E+00 - 0 2097 2095 2098
95 7.025 7.253 120.942 0 U 1.013E+03 0.000E+00 - 0 2102 2099 2101
96 6.954 0.016 127.110 0 U 9.398E+02 0.000E+00 - 0 2116 1914 2117
97 6.954 0.288 127.110 0 U 6.402E+02 0.000E+00 - 0 2116 1913 2117
98 6.954 2.800 127.110 0 U 6.080E+02 0.000E+00 - 0 2116 1784 2117
99 6.954 2.918 127.110 0 U 1.396E+03 0.000E+00 - 0 2116 2119 2117
100 6.954 8.950 127.110 0 U 4.226E+03 0.000E+00 - 0 2116 2118 2117
101 7.439 0.953 120.210 0 U 8.819E+02 0.000E+00 - 0 2128 1996 2127
102 7.436 1.786 120.229 0 U 9.650E+02 0.000E+00 - 0 2128 1930 2127
103 7.436 2.804 120.229 0 U 1.075E+03 0.000E+00 - 0 2128 1784 2127
104 7.436 2.906 120.229 0 U 1.069E+03 0.000E+00 - 0 2128 2119 2127
105 7.439 4.581 120.231 0 U 1.141E+03 0.000E+00 - 0 2128 1330 2127
106 7.436 6.952 120.220 0 U 2.731E+03 0.000E+00 - 0 2128 2126 2127
107 6.879 0.915 123.653 3 U 1.421E+03 0.000E+00 - 0 2123 1996 2124 #VC 0.43064 #QU 0.539 #SUP 0.90
2123 1470 2124 #VC 0.56936 #QU 0.779 #SUP 0.90
108 6.879 0.774 123.709 3 U 5.825E+02 0.000E+00 - 0 2123 1995 2124 #VC 0.39468 #QU 0.533 #SUP 0.88
2123 1474 2124 #VC 0.60532 #QU 0.749 #SUP 0.88
110 6.879 7.182 123.653 0 U 2.707E+03 0.000E+00 - 0 2123 2121 2124
111 7.189 0.905 114.275 3 U 1.003E+03 0.000E+00 - 0 2121 1470 2122 #QU 0.899 #SUP 0.90
112 7.186 4.636 114.385 0 U 1.064E+03 0.000E+00 - 0 2121 1335 2122
113 7.185 6.884 114.243 0 U 3.521E+03 0.000E+00 - 0 2121 2123 2122
114 7.183 8.956 114.273 0 U 1.311E+03 0.000E+00 - 0 2121 2118 2122
115 6.952 0.936 121.542 0 U 1.413E+03 0.000E+00 - 0 2126 1996 2125
116 6.949 7.441 121.557 0 U 1.676E+03 0.000E+00 - 0 2126 2128 2125
117 7.233 3.290 127.680 3 U 1.061E+03 0.000E+00 - 0 2104 1374 2105 #VC 0.47173 #QU 0.839 #SUP 0.99
2104 1866 2105 #VC 0.52827 #QU 0.939 #SUP 0.99
118 7.238 3.971 127.524 0 U 8.794E+02 0.000E+00 - 0 2104 1859 2105
119 7.236 4.254 127.707 0 U 1.022E+03 0.000E+00 - 0 2104 1364 2105
120 7.236 4.354 127.719 0 U 5.924E+02 0.000E+00 - 0 2104 1373 2105
121 7.233 9.293 127.680 0 U 2.823E+03 0.000E+00 - 0 2104 2106 2105
122 7.180 1.191 121.267 0 U 7.647E+02 0.000E+00 - 0 2115 1915 2114
123 7.176 1.812 121.476 3 U 9.496E+02 0.000E+00 - 0 2115 1589 2114 #VC 0.50362 #QU 0.904 #SUP 1.00
2115 1916 2114 #VC 0.49638 #QU 0.966 #SUP 1.00
124 7.178 3.809 121.583 4 U 6.393E+02 0.000E+00 - 0 0 0 0
125 7.176 6.580 121.415 0 U 9.836E+02 0.000E+00 - 0 2115 2112 2114
126 7.173 9.585 121.448 0 U 9.027E+02 0.000E+00 - 0 2115 259 2114
127 6.833 0.906 124.040 0 U 1.845E+03 0.000E+00 - 0 2110 1811 2111
128 6.833 1.004 124.040 0 U 2.043E+03 0.000E+00 - 0 2110 1515 2111
129 6.834 1.795 124.018 0 U 5.695E+02 0.000E+00 - 0 2110 1589 2111
130 6.826 2.118 124.032 0 U 6.328E+02 0.000E+00 - 0 2110 2163 2111
131 6.833 6.582 124.040 0 U 2.137E+03 0.000E+00 - 0 2110 2112 2111
132 6.833 7.558 124.040 0 U 2.605E+03 0.000E+00 - 0 2110 2108 2111
133 6.826 5.354 124.027 0 U 6.092E+02 0.000E+00 - 0 2110 2137 2111
134 7.557 0.917 114.048 0 U 8.153E+02 0.000E+00 - 0 2108 1811 2109
135 7.559 1.019 113.779 0 U 1.398E+03 0.000E+00 - 0 2108 1515 2109
136 7.561 1.933 114.052 0 U 8.388E+02 0.000E+00 - 0 2108 1856 2109
137 7.557 2.122 113.869 0 U 6.984E+02 0.000E+00 - 0 2108 2163 2109
138 7.559 2.192 113.995 0 U 8.529E+02 0.000E+00 - 0 2108 1797 2109
139 7.558 2.349 113.731 0 U 8.759E+02 0.000E+00 - 0 2108 1796 2109
140 7.558 2.613 114.040 0 U 7.087E+02 0.000E+00 - 0 2108 1857 2109
141 7.557 6.832 113.799 0 U 3.385E+03 0.000E+00 - 0 2108 2110 2109
142 7.557 9.294 113.799 0 U 1.417E+03 0.000E+00 - 0 2108 2106 2109
143 6.574 0.991 120.920 3 U 9.301E+02 0.000E+00 - 0 2112 1515 2113 #VC 0.36359 #QU 0.497 #SUP 0.98
2112 1903 2113 #VC 0.63641 #QU 0.965 #SUP 0.98
144 6.575 1.798 120.746 0 U 7.753E+02 0.000E+00 - 0 2112 1589 2113
145 6.578 6.832 120.902 0 U 1.375E+03 0.000E+00 - 0 2112 2110 2113
146 6.574 7.195 120.923 0 U 7.659E+02 0.000E+00 - 0 2112 2115 2113
147 6.551 0.415 118.135 0 U 7.936E+02 0.000E+00 - 0 2147 1965 2148
148 6.555 0.693 118.019 0 U 7.005E+02 0.000E+00 - 0 2147 1963 2148
149 6.553 0.852 118.133 0 U 5.622E+02 0.000E+00 - 0 2147 1572 2148
150 6.556 1.239 118.118 0 U 1.570E+03 0.000E+00 - 0 2147 1635 2148
151 6.555 2.679 118.019 0 U 7.164E+02 0.000E+00 - 0 2147 1768 2148
152 6.556 3.200 118.173 0 U 9.112E+02 0.000E+00 - 0 2147 1767 2148
153 6.555 4.770 117.987 0 U 9.990E+02 0.000E+00 - 0 2147 1322 2148
154 7.909 2.006 139.138 0 U 5.743E+02 0.000E+00 - 0 2201 2052 2206
155 7.193 1.875 119.267 0 U 1.055E+03 0.000E+00 - 0 2183 2182 2184
156 7.188 3.107 119.182 0 U 8.167E+02 0.000E+00 - 0 2183 1795 2184
157 7.190 3.237 119.186 0 U 7.024E+02 0.000E+00 - 0 2183 2185 2184
158 7.187 4.874 119.221 0 U 6.700E+02 0.000E+00 - 0 2183 1804 2184
159 6.798 3.997 131.585 3 U 6.286E+02 0.000E+00 - 0 2129 1303 2130 #VC 0.37434 #QU 0.425 #SUP 0.84
2129 1873 2130 #VC 0.62566 #QU 0.727 #SUP 0.84
160 6.887 6.433 131.774 0 U 7.195E+02 0.000E+00 - 0 2132 2089 2131
161 6.564 1.039 131.186 0 U 5.212E+02 0.000E+00 - 0 2139 1887 2140
162 6.631 1.257 130.736 3 U 4.694E+02 0.000E+00 - 0 2143 1898 2144 #VC 0.49754 #QU 0.368 #SUP 0.98
2143 1635 2144 #VC 0.50246 #QU 0.969 #SUP 0.98
163 7.584 1.933 115.081 0 U 6.191E+02 0.000E+00 - 0 2097 1593 2098
164 7.233 3.209 127.680 0 U 7.049E+02 0.000E+00 - 0 2104 1860 2105
165 7.234 7.773 127.791 0 U 5.968E+02 0.000E+00 - 0 2104 167 2105
166 7.177 3.284 121.406 3 U 5.119E+02 0.000E+00 - 0 2115 1374 2114 #VC 0.51415 #QU 0.918 #SUP 0.99
2115 1866 2114 #VC 0.48585 #QU 0.867 #SUP 0.99
167 7.554 2.417 113.804 0 U 4.253E+02 0.000E+00 - 0 2108 1858 2109
168 7.049 8.026 132.612 0 U 8.524E+02 0.000E+00 - 0 2085 221 2086
169 6.714 4.160 118.365 0 U 6.719E+02 0.000E+00 - 0 2087 1307 2088
170 6.421 6.814 131.590 0 U 6.224E+02 0.000E+00 - 0 2089 2129 2090
171 7.108 1.845 120.813 0 U 6.704E+02 0.000E+00 - 0 2103 1621 2215
172 7.105 1.983 120.552 0 U 5.769E+02 0.000E+00 - 0 2103 1622 2215
;
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 aromatic . 6.0 ppm . . 19709 3
2 H 1 all . 12.0 ppm . . 19709 3
3 C 13 aromatic . 44.0 ppm . . 19709 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $CYANA . . 19709 3
6 $XEASY . . 19709 3
11 $CARA . . 19709 3
stop_
save_