============================================================================= 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 ============================================================================= 2oxwX1 ILE 207 HA 0.00 -0.04 0.13 -0.75 4.18 3.51 2oxwX1 ILE 207 HB 0.00 -0.10 0.17 -0.04 1.89 1.92 2oxwX1 ILE 207 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 2oxwX1 ILE 207 HG13 0.00 0.08 -0.06 -0.04 1.21 1.18 2oxwX1 ILE 207 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 2oxwX1 ILE 207 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 2oxwX1 ALA 208 H 0.00 0.19 0.13 -0.55 8.40 8.17 2oxwX1 ALA 208 HA 0.00 0.17 0.87 -0.75 4.34 4.62 2oxwX1 ALA 208 HB3 0.00 0.00 -0.01 -0.04 1.41 1.36 2oxwX1 GLY 209 H 0.00 0.16 0.04 -0.55 8.43 8.09 2oxwX1 GLY 209 HA2 0.00 0.15 0.34 -0.51 4.01 3.99 2oxwX1 GLY 209 HA3 0.00 0.05 0.19 -0.51 4.01 3.74