============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 1 1.040 1.091 -8.119 33.789 -99.200 -91.000 TRP6 1 1.020 -0.320 -8.298 35.689 -99.200 -91.000 HIS 2 0.900 11.477 -10.825 34.824 -99.200 -91.000 TRP 3 1.040 10.708 -12.634 30.188 -99.200 -91.000 TRP6 3 1.020 12.765 -13.589 29.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zl1C1 TRP 1 HA 0.07 -0.05 0.21 -0.75 4.62 4.10 1zl1C1 TRP 1 HB2 0.06 -0.02 0.07 -0.04 3.23 3.30 1zl1C1 TRP 1 HB3 0.08 -0.01 -0.03 -0.04 3.23 3.23 1zl1C1 TRP 1 HD1 0.04 -0.01 -0.01 -0.04 7.22 7.20 1zl1C1 TRP 1 HE1 0.02 -0.00 0.00 -0.04 10.20 10.18 1zl1C1 TRP 1 HE3 0.03 0.00 0.03 -0.04 7.59 7.62 1zl1C1 TRP 1 HZ2 0.02 -0.00 0.01 -0.04 7.44 7.42 1zl1C1 TRP 1 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.12 1zl1C1 TRP 1 HH2 0.01 -0.00 0.01 -0.04 7.19 7.17 1zl1C1 HIS 2 H 0.26 0.38 0.20 -0.55 8.41 8.70 1zl1C1 HIS 2 HA 0.19 0.04 0.32 -0.75 4.63 4.43 1zl1C1 HIS 2 HB2 0.03 0.18 0.08 -0.04 3.26 3.52 1zl1C1 HIS 2 HB3 0.01 -0.01 -0.06 -0.04 3.20 3.10 1zl1C1 HIS 2 HD2 -0.10 0.03 -0.03 -0.04 6.97 6.83 1zl1C1 HIS 2 HE1 -0.66 0.02 0.03 -0.04 7.75 7.09 1zl1C1 TRP 3 H -0.40 0.14 0.04 -0.55 7.97 7.20 1zl1C1 TRP 3 HA -0.08 0.27 0.78 -0.75 4.62 4.84 1zl1C1 TRP 3 HB2 -0.05 0.03 0.06 -0.04 3.23 3.23 1zl1C1 TRP 3 HB3 -0.01 0.04 -0.05 -0.04 3.23 3.18 1zl1C1 TRP 3 HD1 0.14 -0.02 -0.05 -0.04 7.22 7.25 1zl1C1 TRP 3 HE1 0.13 0.03 0.01 -0.04 10.20 10.32 1zl1C1 TRP 3 HE3 -0.03 0.01 0.03 -0.04 7.59 7.55 1zl1C1 TRP 3 HZ2 0.06 0.01 0.01 -0.04 7.44 7.48 1zl1C1 TRP 3 HZ3 0.00 0.00 0.01 -0.04 7.13 7.11 1zl1C1 TRP 3 HH2 0.03 0.00 0.01 -0.04 7.19 7.19