============================================================================= 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 ============================================================================= 3fivI1 VAL 203 HA 0.00 -0.04 0.14 -0.75 4.13 3.47 3fivI1 VAL 203 HB 0.00 -0.03 0.12 -0.04 2.12 2.18 3fivI1 VAL 203 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 3fivI1 VAL 203 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 3fivI1 LEU 204 H 0.00 0.11 0.05 -0.55 8.37 7.99 3fivI1 LEU 204 HA 0.00 0.17 0.41 -0.75 4.35 4.18 3fivI1 LEU 204 HB2 0.00 -0.04 0.15 -0.04 1.64 1.71 3fivI1 LEU 204 HB3 0.00 -0.00 0.14 -0.04 1.64 1.73 3fivI1 LEU 204 HG 0.00 0.06 0.05 -0.04 1.64 1.71 3fivI1 LEU 204 HD13 0.00 -0.01 0.02 -0.04 0.93 0.89 3fivI1 LEU 204 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 3fivI1 ALA 205 H 0.00 0.44 -0.04 -0.55 8.40 8.26 3fivI1 ALA 205 HA 0.00 0.03 0.42 -0.75 4.34 4.04 3fivI1 ALA 205 HB3 0.00 -0.00 0.05 -0.04 1.41 1.41 3fivI1 GLU 206 H 0.00 0.26 0.08 -0.55 8.60 8.40 3fivI1 GLU 206 HA 0.00 0.18 0.48 -0.75 4.29 4.20 3fivI1 GLU 206 HB2 0.00 0.14 -0.23 -0.04 2.09 1.95 3fivI1 GLU 206 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 3fivI1 GLU 206 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 3fivI1 GLU 206 HG3 0.00 0.00 0.00 -0.04 2.34 2.30