============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 1 1.040 -9.683 6.792 -5.935 -99.200 -91.000 TRP6 1 1.020 -11.857 7.664 -6.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zpnE1 TRP 1 HA 0.00 -0.06 0.17 -0.75 4.62 3.97 2zpnE1 TRP 1 HB2 0.00 -0.02 -0.08 -0.04 3.23 3.09 2zpnE1 TRP 1 HB3 0.00 -0.01 -0.09 -0.04 3.23 3.09 2zpnE1 TRP 1 HD1 0.00 -0.00 0.01 -0.04 7.22 7.19 2zpnE1 TRP 1 HE1 0.00 -0.00 0.00 -0.04 10.20 10.16 2zpnE1 TRP 1 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 2zpnE1 TRP 1 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2zpnE1 TRP 1 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 2zpnE1 TRP 1 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 2zpnE1 GLU 2 H 0.25 0.15 0.07 -0.55 8.60 8.52 2zpnE1 GLU 2 HA 0.11 0.21 0.98 -0.75 4.29 4.84 2zpnE1 GLU 2 HB2 0.05 0.04 -0.06 -0.04 2.09 2.08 2zpnE1 GLU 2 HB3 0.07 -0.05 0.06 -0.04 1.99 2.04 2zpnE1 GLU 2 HG2 0.05 -0.05 -0.40 -0.04 2.34 1.90 2zpnE1 GLU 2 HG3 0.05 0.05 -0.05 -0.04 2.34 2.35 2zpnE1 GLU 3 H 0.07 0.19 0.07 -0.55 8.60 8.39 2zpnE1 GLU 3 HA 0.06 0.07 0.65 -0.75 4.29 4.31 2zpnE1 GLU 3 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 2zpnE1 GLU 3 HB3 0.03 -0.02 0.17 -0.04 1.99 2.12 2zpnE1 GLU 3 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 2zpnE1 GLU 3 HG3 0.02 0.02 -0.28 -0.04 2.34 2.06 2zpnE1 LEU 4 H 0.05 0.14 0.08 -0.55 8.37 8.08 2zpnE1 LEU 4 HA 0.03 0.21 0.58 -0.75 4.35 4.41 2zpnE1 LEU 4 HB2 0.03 -0.00 0.09 -0.04 1.64 1.72 2zpnE1 LEU 4 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 2zpnE1 LEU 4 HG 0.06 0.10 -0.03 -0.04 1.64 1.72 2zpnE1 LEU 4 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 2zpnE1 LEU 4 HD23 0.04 0.00 -0.24 -0.04 0.89 0.65