============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 1 1.040 -0.647 40.296 20.349 -99.200 -91.000 TRP6 1 1.020 -1.404 38.050 20.349 -99.200 -91.000 TRP 3 1.040 3.736 48.469 19.551 -99.200 -91.000 TRP6 3 1.020 5.476 47.443 18.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fdmP1 TRP 1 HA 0.04 -0.04 0.21 -0.75 4.62 4.08 2fdmP1 TRP 1 HB2 0.01 -0.02 0.04 -0.04 3.23 3.22 2fdmP1 TRP 1 HB3 0.04 -0.01 0.05 -0.04 3.23 3.27 2fdmP1 TRP 1 HD1 0.07 -0.06 -0.98 -0.04 7.22 6.20 2fdmP1 TRP 1 HE1 0.04 -0.00 -0.09 -0.04 10.20 10.10 2fdmP1 TRP 1 HE3 0.02 -0.00 0.00 -0.04 7.59 7.57 2fdmP1 TRP 1 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.39 2fdmP1 TRP 1 HZ3 0.01 -0.00 -0.00 -0.04 7.13 7.09 2fdmP1 TRP 1 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 2fdmP1 PRO 2 HA 0.11 0.04 0.32 -0.51 4.44 4.40 2fdmP1 PRO 2 HB2 -0.08 0.02 0.08 -0.04 2.28 2.25 2fdmP1 PRO 2 HB3 -0.15 -0.01 0.17 -0.04 2.02 1.98 2fdmP1 PRO 2 HG2 -0.50 0.01 0.07 -0.04 2.03 1.57 2fdmP1 PRO 2 HG3 -1.01 0.00 0.06 -0.04 2.03 1.04 2fdmP1 PRO 2 HD2 -0.09 0.30 0.15 -0.04 3.68 4.00 2fdmP1 PRO 2 HD3 -0.97 0.05 0.08 -0.04 3.65 2.77 2fdmP1 TRP 3 H 0.55 0.83 -0.10 -0.55 7.97 8.71 2fdmP1 TRP 3 HA 0.04 0.05 0.20 -0.75 4.62 4.16 2fdmP1 TRP 3 HB2 0.11 0.24 0.08 -0.04 3.23 3.62 2fdmP1 TRP 3 HB3 0.08 -0.03 0.08 -0.04 3.23 3.32 2fdmP1 TRP 3 HD1 0.04 -0.02 0.02 -0.04 7.22 7.22 2fdmP1 TRP 3 HE1 0.02 -0.03 0.00 -0.04 10.20 10.16 2fdmP1 TRP 3 HE3 0.06 0.04 -0.14 -0.04 7.59 7.51 2fdmP1 TRP 3 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.39 2fdmP1 TRP 3 HZ3 0.04 0.01 -0.04 -0.04 7.13 7.09 2fdmP1 TRP 3 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.14