============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 3 1.000 65.988 -58.929 14.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6pC1 GLY 34 HA2 -0.02 -0.09 0.13 -0.51 4.01 3.51 1o6pC1 GLY 34 HA3 -0.01 -0.14 0.21 -0.51 4.01 3.57 1o6pC1 LEU 35 H -0.09 -0.00 0.11 -0.55 8.37 7.83 1o6pC1 LEU 35 HA -0.19 0.08 0.50 -0.75 4.35 3.98 1o6pC1 LEU 35 HB2 -0.24 -0.03 0.11 -0.04 1.64 1.43 1o6pC1 LEU 35 HB3 -0.45 -0.07 0.14 -0.04 1.64 1.22 1o6pC1 LEU 35 HG -1.25 0.02 -0.33 -0.04 1.64 0.04 1o6pC1 LEU 35 HD13 -0.25 0.01 0.05 -0.04 0.93 0.70 1o6pC1 LEU 35 HD23 -0.47 -0.02 -0.01 -0.04 0.89 0.35 1o6pC1 PHE 36 H -0.07 -0.03 -0.02 -0.55 8.34 7.68 1o6pC1 PHE 36 HA 0.00 0.15 0.76 -0.75 4.62 4.77 1o6pC1 PHE 36 HB2 0.00 0.00 0.01 -0.04 3.15 3.12 1o6pC1 PHE 36 HB3 0.00 -0.05 0.08 -0.04 3.06 3.05 1o6pC1 PHE 36 HD2 0.00 0.02 0.01 -0.04 7.28 7.26 1o6pC1 PHE 36 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1o6pC1 PHE 36 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.24 1o6pC1 GLY 37 H 0.20 -0.03 0.03 -0.55 8.43 8.07 1o6pC1 GLY 37 HA2 0.06 -0.08 0.15 -0.51 4.01 3.63 1o6pC1 GLY 37 HA3 0.07 -0.15 0.13 -0.51 4.01 3.55