def test_spartaplus(get_fn):
t = md.load(get_fn('2EQQ.pdb'))
result = md.chemical_shifts_spartaplus(t)
print(result)
eq(result.shape[1], 20) # 2EQQ is NMR structure with 20 frames
eq(float(result.ix[(1, "HA")][0]), 4.378, decimal=4)
def test_spartaplus():
t = md.load(get_fn('2EQQ.pdb'))
result = md.chemical_shifts_spartaplus(t)
print(result)
eq(result.shape[1], 20) # 2EQQ is NMR structure with 20 frames
eq(float(result.ix[(1, "HA")][0]), 4.378, decimal=4)
def test_1():
t = md.load(get_fn('2EQQ.pdb'))
result = md.chemical_shifts_spartaplus(t)
print(result)
def test_1():
t = md.load(get_fn('2EQQ.pdb'))
result = md.chemical_shifts_spartaplus(t)
print(result)
