============================================================================= 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 2 1.040 56.422 -42.313 4.104 -99.200 -91.000 TRP6 2 1.020 55.893 -44.182 2.748 -99.200 -91.000 PHE 4 1.000 60.228 -38.192 3.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upkB1 ASP 1 HA -0.42 -0.10 0.20 -0.75 4.63 3.55 1upkB1 ASP 1 HB2 -0.12 -0.04 0.05 -0.04 2.71 2.56 1upkB1 ASP 1 HB3 -0.10 0.00 -0.04 -0.04 2.70 2.52 1upkB1 TRP 2 H -0.29 0.02 0.09 -0.55 7.97 7.24 1upkB1 TRP 2 HA -0.21 0.12 0.51 -0.75 4.62 4.28 1upkB1 TRP 2 HB2 -0.56 -0.04 -0.03 -0.04 3.23 2.56 1upkB1 TRP 2 HB3 -0.64 0.02 0.03 -0.04 3.23 2.59 1upkB1 TRP 2 HD1 0.19 -0.01 0.01 -0.04 7.22 7.37 1upkB1 TRP 2 HE1 0.07 -0.00 -0.00 -0.04 10.20 10.22 1upkB1 TRP 2 HE3 -0.10 0.03 0.01 -0.04 7.59 7.48 1upkB1 TRP 2 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1upkB1 TRP 2 HZ3 -0.02 0.00 -0.02 -0.04 7.13 7.05 1upkB1 TRP 2 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1upkB1 GLU 3 H -0.14 0.22 0.15 -0.55 8.60 8.28 1upkB1 GLU 3 HA -0.17 0.11 0.81 -0.75 4.29 4.29 1upkB1 GLU 3 HB2 -0.05 -0.00 0.13 -0.04 2.09 2.12 1upkB1 GLU 3 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 1upkB1 GLU 3 HG2 -0.05 0.06 -0.12 -0.04 2.34 2.18 1upkB1 GLU 3 HG3 -0.05 0.12 -0.29 -0.04 2.34 2.07 1upkB1 PHE 4 H 0.01 0.15 -0.01 -0.55 8.34 7.94 1upkB1 PHE 4 HA 0.03 0.28 0.79 -0.75 4.62 4.97 1upkB1 PHE 4 HB2 0.04 0.02 0.04 -0.04 3.15 3.21 1upkB1 PHE 4 HB3 0.02 0.03 0.03 -0.04 3.06 3.10 1upkB1 PHE 4 HD2 0.03 0.03 -0.07 -0.04 7.28 7.23 1upkB1 PHE 4 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.28 1upkB1 PHE 4 HZ 0.09 0.00 -0.06 -0.04 7.32 7.32