============================================================================= 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 26.590 37.419 6.824 -99.200 -91.000 TRP6 1 1.020 24.462 36.652 6.135 -99.200 -91.000 HIS 3 0.900 28.431 29.811 15.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gjqF1 TRP 7 HA -0.02 -0.04 0.22 -0.75 4.62 4.02 3gjqF1 TRP 7 HB2 -0.02 -0.07 0.10 -0.04 3.23 3.20 3gjqF1 TRP 7 HB3 -0.03 -0.01 -0.06 -0.04 3.23 3.09 3gjqF1 TRP 7 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.18 3gjqF1 TRP 7 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.16 3gjqF1 TRP 7 HE3 -0.02 0.01 0.05 -0.04 7.59 7.59 3gjqF1 TRP 7 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.40 3gjqF1 TRP 7 HZ3 -0.01 -0.00 0.02 -0.04 7.13 7.09 3gjqF1 TRP 7 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 3gjqF1 GLU 8 H 0.18 0.12 0.10 -0.55 8.60 8.45 3gjqF1 GLU 8 HA -0.10 0.19 0.94 -0.75 4.29 4.57 3gjqF1 GLU 8 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 3gjqF1 GLU 8 HB3 -0.13 0.01 0.14 -0.04 1.99 1.97 3gjqF1 GLU 8 HG2 -0.09 0.01 -0.01 -0.04 2.34 2.20 3gjqF1 GLU 8 HG3 0.03 0.00 -0.37 -0.04 2.34 1.96 3gjqF1 HIS 9 H -0.56 0.18 0.19 -0.55 8.41 7.68 3gjqF1 HIS 9 HA 0.03 0.20 0.87 -0.75 4.63 4.98 3gjqF1 HIS 9 HB2 0.02 -0.09 0.05 -0.04 3.26 3.20 3gjqF1 HIS 9 HB3 0.03 0.09 -0.03 -0.04 3.20 3.24 3gjqF1 HIS 9 HD2 0.03 0.05 -0.04 -0.04 6.97 6.97 3gjqF1 HIS 9 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 3gjqF1 ASP 10 H 0.13 0.15 0.05 -0.55 8.40 8.18 3gjqF1 ASP 10 HA 0.10 0.26 0.76 -0.75 4.63 5.00 3gjqF1 ASP 10 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 3gjqF1 ASP 10 HB3 0.04 0.02 0.06 -0.04 2.70 2.78