============================================================================= 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 11.781 16.356 16.193 -99.200 -91.000 TRP6 1 1.020 9.826 17.296 17.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zpnG1 TRP 1 HA 0.00 -0.09 0.19 -0.75 4.62 3.96 2zpnG1 TRP 1 HB2 0.00 0.01 -0.21 -0.04 3.23 2.99 2zpnG1 TRP 1 HB3 0.00 -0.01 0.04 -0.04 3.23 3.22 2zpnG1 TRP 1 HD1 0.00 -0.01 0.03 -0.04 7.22 7.20 2zpnG1 TRP 1 HE1 0.00 -0.01 0.00 -0.04 10.20 10.15 2zpnG1 TRP 1 HE3 0.00 0.02 0.01 -0.04 7.59 7.58 2zpnG1 TRP 1 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 2zpnG1 TRP 1 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 2zpnG1 TRP 1 HH2 0.00 -0.01 0.00 -0.04 7.19 7.15 2zpnG1 GLU 2 H 0.18 0.06 0.11 -0.55 8.60 8.41 2zpnG1 GLU 2 HA 0.09 0.13 0.71 -0.75 4.29 4.46 2zpnG1 GLU 2 HB2 0.06 -0.00 0.06 -0.04 2.09 2.17 2zpnG1 GLU 2 HB3 0.08 -0.04 0.04 -0.04 1.99 2.02 2zpnG1 GLU 2 HG2 0.04 0.13 -0.10 -0.04 2.34 2.38 2zpnG1 GLU 2 HG3 0.04 -0.00 0.08 -0.04 2.34 2.42 2zpnG1 GLU 3 H 0.04 0.17 0.16 -0.55 8.60 8.42 2zpnG1 GLU 3 HA 0.01 0.14 0.84 -0.75 4.29 4.53 2zpnG1 GLU 3 HB2 -0.03 0.03 0.00 -0.04 2.09 2.05 2zpnG1 GLU 3 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 2zpnG1 GLU 3 HG2 -0.01 -0.06 -0.11 -0.04 2.34 2.12 2zpnG1 GLU 3 HG3 -0.01 0.18 -0.63 -0.04 2.34 1.84 2zpnG1 LEU 4 H 0.00 0.15 0.03 -0.55 8.37 8.00 2zpnG1 LEU 4 HA 0.01 0.27 0.77 -0.75 4.35 4.65 2zpnG1 LEU 4 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2zpnG1 LEU 4 HB3 0.01 0.02 0.03 -0.04 1.64 1.67 2zpnG1 LEU 4 HG 0.04 0.03 -0.19 -0.04 1.64 1.48 2zpnG1 LEU 4 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 2zpnG1 LEU 4 HD23 0.03 0.04 -0.47 -0.04 0.89 0.45