A method for determining the 3-D atomic resolution structure of a polynucleotide, the method comprising: (a) providing a polynucleotide sample comprising a plurality of polynucleotides, the plurality of polynucleotides having an identical nucleotide sequence, wherein each polynucleotide comprises at least one nucleotide isotopically labeled with one or more atomic labels selected from the group consisting of 2 H, 13 C, 15 N, 19 F and 31 P; (b) obtaining a NMR spectrum of the polynucleotide sample using a NMR device; (c) determining a chemical shift of the one or more atomic labels; and (d) determining a 3-D atomic resolution structure of the polynucleotide from the chemical shifts determined in step (c), wherein determining the 3-D atomic resolution structure comprises: (i) generating a plurality of theoretical structural polynucleotide 2-D models using the nucleotide sequence and one or more 2-D structure predicting algorithms; (ii) generating a plurality of theoretical structural polynucleotide 3-D models using a 3-D structure predicting algorithm using the plurality of theoretical structural polynucleotide 2-D models generated in (i); (iii) generating a predicted chemical shift set for each of the plurality of theoretical structural polynucleotide 3-D models generated in (ii); (iv) comparing the predicted chemical shift set of each of the plurality of theoretical structural polynucleotide 3-D models generated in (iii) to the chemical shift(s) of the one or more atomic labels determined in (c); and (v) selecting a theoretical structural polynucleotide 3-D model having the closest agreement between the respective predicted chemical shift set and the chemical shift(s) of the one or more atomic labels determined in (c) as the 3-D atomic resolution structure. (a) providing a polynucleotide sample comprising a plurality of polynucleotides, the plurality of polynucleotides having an identical nucleotide sequence, wherein each polynucleotide comprises at least one nucleotide isotopically labeled with one or more atomic labels selected from the group consisting of 2 H, 13 C, 15 N, 19 F and 31 P; (b) obtaining a NMR spectrum of the polynucleotide sample using a NMR device; (c) determining a chemical shift of the one or more atomic labels; and (d) determining a 3-D atomic resolution structure of the polynucleotide from the chemical shifts determined in step (c), (i) generating a plurality of theoretical structural polynucleotide 2-D models using the nucleotide sequence and one or more 2-D structure predicting algorithms; (ii) generating a plurality of theoretical structural polynucleotide 3-D models using a 3-D structure predicting algorithm using the plurality of theoretical structural polynucleotide 2-D models generated in (i); (iii) generating a predicted chemical shift set for each of the plurality of theoretical structural polynucleotide 3-D models generated in (ii); (iv) comparing the predicted chemical shift set of each of the plurality of theoretical structural polynucleotide 3-D models generated in (iii) to the chemical shift(s) of the one or more atomic labels determined in (c); and (v) selecting a theoretical structural polynucleotide 3-D model having the closest agreement between the respective predicted chemical shift set and the chemical shift(s) of the one or more atomic labels determined in (c) as the 3-D atomic resolution structure. <EOS>