Table II.

NMR Structural Statistics and Atomic RMS Differences

Parameters	mCdt1C (420–557)
Structure statistics
Completeness bb/sc assign,a %	99/99
Consensus NOE assign,b %	64
Total NOE peaks assigned,c (N/Caliphatic/Caromatic)	3513 (1389/2019/105)
NOE constraints	3295
Short range	2451
Medium range	473
Long ranged	371
No. dihedral angle constraints,e φ/ψ	94/98
No. hydrogen bond constraints	86
CYANA target function, Å2	2.04 ± 0.28
RMSDs backbone RMSD to mean,f Å	0.55 ± 0.14
RMSDs heavy atom RMSD to mean,f Å	0.99 ± 0.11
CNS solve calculation:
RMSDs backbone RMSD to mean,f Å	0.41 ± 0.07
RMSDs heavy atom RMSD to mean,f Å	0.92 ± 0.05
Ramachandran plot
Residues in most favored regions, %	82.7
Residues in additional allowed regions, %	13.7
Residues in generously allowed regions, %	2.7
Residues in disallowed regions, %	0.9g

^aFor backbone (bb); the assignment yields was calculated by excluding N-terminal , Pro ¹⁵N, and ¹³C′ shifts of residues preceding Pro residues. For side-chains (sc); excluding side-chain OH, ¹³C′ and aromatic quaternary ¹³C shifts, and Lys , Arg NH₂.

^bObtained from parallel run using CYANA³² and AutoAssign.³³

^cCYANA³² assigned results.

^dShort-range (|i – j| ≤ 1), medium-range (1 < |i – j| ≤ 5), long-range (|i – j| ≥ 5) assignment with NOE connecting residues i and j.

^eCalculated by using TALOS.³⁴

^fRMSDs for well-folded domain, residues 469 to 544.

^gThis result produced with the residues from flexible part.