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Example of SHIFTY-formated RCI input file:


#NUM AA HA HN N15 CA CB CO
1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504
2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446
3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090

Note:
- the first line must be the lables that define the columns and with the same names as those listed above
- use "spaces" instead of "tabs" when formatting files in the SHIFTY format.
- use 0.00 for unknown chemical shifts
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