Table 2. Summary of the Restraints Employed for the Final Ensemble of 80 Retained Structures from 200 Calculated Structures^a.

structure calculation parameter	apelin-17 with SDS	apelin-17 in bufferb
total rounds of NOE refinement	8	12
unique NOE restraints
total	522	285
intraresidue	248	146
sequential	188	108
medium range (|i − j| ≤ 4)	46	22
long range (|i − j| > 4)	0	0
ambiguous	40	9
Ramachandran plot statistics
core	33%	26%
allowed	51%	52%
generously allowed	10%	10%
disallowed	6%	13%
number of type I β-turns	45	9
number of type IV β-turns	274	123
number of type VIII β-turns	6	10
XPLOR-NIH energies (kcal/mol)
total	26.9 ± 2.1	45.14 ± 5.39
NOE	4.6 ± 1.0	0.60 ± 0.49
violations
NOE violations >0.5 Å	0	0
NOE violations of 0.3−0.5 Å	1	0
NOE violations of 0.2−0.3 Å	4	4

^aClassification of NOE restraints using CYANA, LA Systems, Tokyo, Japan. XPLOR-NIH energies and average deviations and violation occurrences calculated using an in-house tcl/Tk script. Structural statistics for apelin-17 in buffer at 35 °C are shown for comparison.

^bPreviously reported data.(15)