============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 1 1.040 -79.185 10.512 -18.519 -99.200 -91.000 TRP6 1 1.020 -78.112 10.379 -16.406 -99.200 -91.000 HIS 3 0.900 -79.066 20.703 -23.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qljF1 TRP 802 HA 0.02 -0.11 0.23 -0.75 4.62 4.00 2qljF1 TRP 802 HB2 0.02 -0.01 -0.05 -0.04 3.23 3.15 2qljF1 TRP 802 HB3 0.02 0.02 0.05 -0.04 3.23 3.28 2qljF1 TRP 802 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 2qljF1 TRP 802 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 2qljF1 TRP 802 HE3 0.01 0.00 0.04 -0.04 7.59 7.60 2qljF1 TRP 802 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 2qljF1 TRP 802 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 2qljF1 TRP 802 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 2qljF1 GLU 803 H 0.23 0.10 0.13 -0.55 8.60 8.51 2qljF1 GLU 803 HA 0.16 0.17 0.73 -0.75 4.29 4.60 2qljF1 GLU 803 HB2 0.07 -0.02 0.02 -0.04 2.09 2.11 2qljF1 GLU 803 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 2qljF1 GLU 803 HG2 0.05 0.02 -0.03 -0.04 2.34 2.34 2qljF1 GLU 803 HG3 0.05 0.01 -0.29 -0.04 2.34 2.08 2qljF1 HIS 804 H 0.01 0.18 0.04 -0.55 8.41 8.09 2qljF1 HIS 804 HA 0.05 0.31 0.88 -0.75 4.63 5.11 2qljF1 HIS 804 HB2 0.02 0.02 0.05 -0.04 3.26 3.31 2qljF1 HIS 804 HB3 0.03 0.06 -0.17 -0.04 3.20 3.08 2qljF1 HIS 804 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 2qljF1 HIS 804 HE1 0.02 0.01 0.02 -0.04 7.75 7.76