============================================================================= 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 -11.489 -9.341 33.446 -99.200 -91.000 TRP6 1 1.020 -9.183 -8.901 33.781 -99.200 -91.000 TRP 3 1.040 -15.823 2.656 32.828 -99.200 -91.000 TRP6 3 1.020 -17.915 1.676 32.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zb5B1 TRP 1 HA 0.02 -0.07 0.22 -0.75 4.62 4.03 1zb5B1 TRP 1 HB2 0.02 -0.02 0.10 -0.04 3.23 3.30 1zb5B1 TRP 1 HB3 0.01 -0.04 0.02 -0.04 3.23 3.18 1zb5B1 TRP 1 HD1 0.01 -0.01 0.01 -0.04 7.22 7.19 1zb5B1 TRP 1 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 1zb5B1 TRP 1 HE3 0.01 0.04 0.06 -0.04 7.59 7.66 1zb5B1 TRP 1 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 1zb5B1 TRP 1 HZ3 0.01 -0.00 0.02 -0.04 7.13 7.11 1zb5B1 TRP 1 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 1zb5B1 PRO 2 HA 0.19 0.01 0.29 -0.51 4.44 4.42 1zb5B1 PRO 2 HB2 0.23 0.06 0.05 -0.04 2.28 2.58 1zb5B1 PRO 2 HB3 0.34 -0.09 0.16 -0.04 2.02 2.39 1zb5B1 PRO 2 HG2 0.17 0.02 0.07 -0.04 2.03 2.25 1zb5B1 PRO 2 HG3 0.17 -0.00 0.05 -0.04 2.03 2.21 1zb5B1 PRO 2 HD2 0.29 0.13 0.16 -0.04 3.68 4.22 1zb5B1 PRO 2 HD3 0.25 0.07 -0.04 -0.04 3.65 3.89 1zb5B1 TRP 3 H 1.07 0.00 0.05 -0.55 7.97 8.55 1zb5B1 TRP 3 HA 0.04 0.30 0.61 -0.75 4.62 4.82 1zb5B1 TRP 3 HB2 0.03 0.01 0.07 -0.04 3.23 3.30 1zb5B1 TRP 3 HB3 0.04 0.11 -0.23 -0.04 3.23 3.10 1zb5B1 TRP 3 HD1 0.01 0.01 0.01 -0.04 7.22 7.21 1zb5B1 TRP 3 HE1 0.01 -0.01 0.01 -0.04 10.20 10.16 1zb5B1 TRP 3 HE3 0.03 0.00 0.15 -0.04 7.59 7.73 1zb5B1 TRP 3 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.41 1zb5B1 TRP 3 HZ3 0.02 -0.00 0.03 -0.04 7.13 7.14 1zb5B1 TRP 3 HH2 0.01 -0.00 0.01 -0.04 7.19 7.17