============================================================================= 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 -3.968 -20.262 45.827 -99.200 -91.000 TRP6 1 1.020 -2.748 -22.288 45.799 -99.200 -91.000 TRP 3 1.040 -3.290 -12.374 41.967 -99.200 -91.000 TRP6 3 1.020 -3.594 -12.402 39.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zb5C1 TRP 1 HA -0.03 -0.06 0.12 -0.75 4.62 3.89 1zb5C1 TRP 1 HB2 -0.04 -0.05 0.05 -0.04 3.23 3.16 1zb5C1 TRP 1 HB3 -0.02 -0.04 0.03 -0.04 3.23 3.17 1zb5C1 TRP 1 HD1 0.01 -0.09 -0.16 -0.04 7.22 6.95 1zb5C1 TRP 1 HE1 0.04 0.02 -0.08 -0.04 10.20 10.14 1zb5C1 TRP 1 HE3 0.01 -0.01 0.01 -0.04 7.59 7.56 1zb5C1 TRP 1 HZ2 0.03 -0.00 -0.03 -0.04 7.44 7.39 1zb5C1 TRP 1 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.09 1zb5C1 TRP 1 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.14 1zb5C1 PRO 2 HA -0.18 0.11 0.49 -0.51 4.44 4.35 1zb5C1 PRO 2 HB2 -0.32 -0.26 0.22 -0.04 2.28 1.87 1zb5C1 PRO 2 HB3 -0.69 0.04 0.11 -0.04 2.02 1.44 1zb5C1 PRO 2 HG2 -0.15 0.02 0.07 -0.04 2.03 1.93 1zb5C1 PRO 2 HG3 -0.16 0.06 0.03 -0.04 2.03 1.92 1zb5C1 PRO 2 HD2 0.15 0.08 0.14 -0.04 3.68 4.01 1zb5C1 PRO 2 HD3 0.10 0.13 0.08 -0.04 3.65 3.92 1zb5C1 TRP 3 H -0.20 0.03 0.01 -0.55 7.97 7.26 1zb5C1 TRP 3 HA -0.13 0.20 0.27 -0.75 4.62 4.20 1zb5C1 TRP 3 HB2 -0.04 -0.01 0.05 -0.04 3.23 3.19 1zb5C1 TRP 3 HB3 -0.09 0.21 -0.14 -0.04 3.23 3.16 1zb5C1 TRP 3 HD1 0.02 0.00 0.02 -0.04 7.22 7.21 1zb5C1 TRP 3 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.16 1zb5C1 TRP 3 HE3 -0.06 0.13 -0.15 -0.04 7.59 7.46 1zb5C1 TRP 3 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 1zb5C1 TRP 3 HZ3 -0.03 0.02 -0.03 -0.04 7.13 7.05 1zb5C1 TRP 3 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.12