============================================================================= 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 -1.006 40.530 20.286 -99.200 -91.000 TRP6 1 1.020 -1.910 38.357 20.269 -99.200 -91.000 TRP 3 1.040 3.757 48.346 19.469 -99.200 -91.000 TRP6 3 1.020 5.513 47.300 18.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g8zP1 TRP 1 HA -0.02 -0.04 0.21 -0.75 4.62 4.02 2g8zP1 TRP 1 HB2 -0.00 -0.02 0.04 -0.04 3.23 3.20 2g8zP1 TRP 1 HB3 0.03 -0.00 0.04 -0.04 3.23 3.26 2g8zP1 TRP 1 HD1 0.07 -0.10 -0.32 -0.04 7.22 6.83 2g8zP1 TRP 1 HE1 0.04 0.00 -0.08 -0.04 10.20 10.12 2g8zP1 TRP 1 HE3 0.01 0.00 -0.01 -0.04 7.59 7.56 2g8zP1 TRP 1 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.39 2g8zP1 TRP 1 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 2g8zP1 TRP 1 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 2g8zP1 PRO 2 HA -0.11 0.02 0.37 -0.51 4.44 4.22 2g8zP1 PRO 2 HB2 0.03 0.02 0.11 -0.04 2.28 2.40 2g8zP1 PRO 2 HB3 -0.11 -0.01 0.17 -0.04 2.02 2.02 2g8zP1 PRO 2 HG2 -0.17 0.01 0.07 -0.04 2.03 1.90 2g8zP1 PRO 2 HG3 -0.57 -0.00 0.06 -0.04 2.03 1.48 2g8zP1 PRO 2 HD2 0.11 0.29 0.16 -0.04 3.68 4.19 2g8zP1 PRO 2 HD3 -0.40 0.04 0.01 -0.04 3.65 3.26 2g8zP1 TRP 3 H 0.54 1.16 0.06 -0.55 7.97 9.18 2g8zP1 TRP 3 HA 0.04 0.10 0.32 -0.75 4.62 4.32 2g8zP1 TRP 3 HB2 0.12 0.14 0.03 -0.04 3.23 3.49 2g8zP1 TRP 3 HB3 0.08 -0.03 0.07 -0.04 3.23 3.31 2g8zP1 TRP 3 HD1 0.04 -0.02 0.01 -0.04 7.22 7.21 2g8zP1 TRP 3 HE1 0.02 -0.03 -0.01 -0.04 10.20 10.15 2g8zP1 TRP 3 HE3 0.06 0.00 -0.29 -0.04 7.59 7.32 2g8zP1 TRP 3 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 2g8zP1 TRP 3 HZ3 0.03 0.01 -0.08 -0.04 7.13 7.05 2g8zP1 TRP 3 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.12