============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zl4X1 ALA 201 HA 0.00 -0.05 0.14 -0.75 4.34 3.68 2zl4X1 ALA 201 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2zl4X1 ALA 202 H 0.00 0.04 0.08 -0.55 8.40 7.97 2zl4X1 ALA 202 HA 0.00 -0.02 0.41 -0.75 4.34 3.97 2zl4X1 ALA 202 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2zl4X1 ALA 203 H 0.00 0.14 0.25 -0.55 8.40 8.24 2zl4X1 ALA 203 HA 0.00 0.19 0.86 -0.75 4.34 4.64 2zl4X1 ALA 203 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 2zl4X1 ALA 204 H 0.00 0.27 0.05 -0.55 8.40 8.18 2zl4X1 ALA 204 HA 0.00 0.21 0.62 -0.75 4.34 4.42 2zl4X1 ALA 204 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38