one more question

[amrita at iisermohali.ac.in]

Dear all,

Just one more thing i want to ask that suppose i have a file like:---


 47     8   ALA       H     H      7.85     0.02     1
 48     8   ALA       HA    H      2.98     0.02     1
 49     8   ALA       HB    H      1.05     0.02     1
 50     8   ALA       C     C    179.39      0.3     1
 51     8   ALA       CA    C     54.67      0.3     1
 52     8   ALA       CB    C     18.85      0.3     1
 53     8   ALA       N     N    123.95      0.3     1
107    15   ALA       H     H      8.05     0.02     1
108    15   ALA       HA    H      4.52     0.02     1

now what i want that i will make another file in which first it will write
the position of ALA lets say 8 then its name ALA and then the chemical
shift value for only three atoms C,CA and CB.

Means it will be someting like:

8  ALA  C = 179.39  CA = 54.67  CB = 18.85

I tried but its not coming.


Thanks,
Amrita Kumari
Research Fellow
IISER Mohali
Chandigarh
INDIA