============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 1 1.040 14.730 -6.264 10.739 -99.200 -91.000 TRP6 1 1.020 14.284 -8.458 11.513 -99.200 -91.000 PHE 3 1.000 23.655 -5.300 5.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g1bD1 TRP 1 HA -0.04 -0.10 0.18 -0.75 4.62 3.90 3g1bD1 TRP 1 HB2 -0.01 0.06 -0.15 -0.04 3.23 3.10 3g1bD1 TRP 1 HB3 -0.01 -0.04 0.07 -0.04 3.23 3.21 3g1bD1 TRP 1 HD1 0.01 0.02 -0.02 -0.04 7.22 7.18 3g1bD1 TRP 1 HE1 0.00 -0.01 0.00 -0.04 10.20 10.15 3g1bD1 TRP 1 HE3 -0.02 -0.02 0.05 -0.04 7.59 7.56 3g1bD1 TRP 1 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 3g1bD1 TRP 1 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.09 3g1bD1 TRP 1 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 3g1bD1 LEU 2 H 0.14 0.04 0.09 -0.55 8.37 8.10 3g1bD1 LEU 2 HA -0.19 0.11 0.76 -0.75 4.35 4.27 3g1bD1 LEU 2 HB2 -0.22 -0.00 0.09 -0.04 1.64 1.47 3g1bD1 LEU 2 HB3 -0.38 -0.02 0.06 -0.04 1.64 1.26 3g1bD1 LEU 2 HG -2.62 -0.01 -0.06 -0.04 1.64 -1.09 3g1bD1 LEU 2 HD13 -0.36 0.00 0.06 -0.04 0.93 0.59 3g1bD1 LEU 2 HD23 -0.43 -0.00 -0.01 -0.04 0.89 0.41 3g1bD1 PHE 3 H -0.20 0.10 0.05 -0.55 8.34 7.74 3g1bD1 PHE 3 HA 0.04 0.03 0.18 -0.75 4.62 4.12 3g1bD1 PHE 3 HB2 0.03 0.21 -0.01 -0.04 3.15 3.35 3g1bD1 PHE 3 HB3 0.03 -0.01 0.03 -0.04 3.06 3.07 3g1bD1 PHE 3 HD2 0.02 0.05 -0.08 -0.04 7.28 7.23 3g1bD1 PHE 3 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3g1bD1 PHE 3 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28