Dear Arun,

The it works is to weigh a lot more to the given assignment not really just fix. So, even though you provide pre-assignment, if the data are not happy, theres a chance I-PINE is in trouble. Also, if your spectra do not align perfectly, the pre-assignment should be referenced to the N-HSQC. If theres some deviation, and another peak in the overlapped region is smaller euclidean distance to the given pre-assignment, that will also cause problems. If this is to deposit your chemical shifts to the bmrb, please just use export in the NMRFAM-SPARKY (two-letter-code es, or NMRFAM - Universal NMR formats - Generate NMRSTAR 3.1) not I-PINE for that. I-PINE generates probabilistic assignments with multiple choices, so thats not what you want upload to the archive. Since the question is related to the I-PINE, I would appreciate if you use I-PINE user group because some of people may already suffer from massive emails.

Best,

Woonghee

On Thu, Aug 2, 2018 at 1:39 AM, Arun Gupta arungupta851@... [nmr_sparky] nmr_sparky@yahoogroups.com wrote:

Hi Woonghee,

I am recently using outputs provided by I-PINE web server i.e nmr.str files for BMRB submission. I have already got complete backbone assignment using combined approach of assignments provided by I-PINE web server and further refining and checking backbone assignment manually through strip plot analysis for my 3D backbone data. However, when I am submitting peak lists from each of my 3D spectra and complete backbone assignment as pre-assignment file to I-PINE web server. I have noticed I-PINE web server is failing to provide correct assignment due to one set of overlap peaks. I have already provided the correct assignments in the pre-assignment file for one set of overlap peaks which comes across at exact same chemical shifts in the HSQC spectrum. Plz suggest a solution.

Best Regards

Arun Gupta