============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 2 0.900 34.002 15.950 -14.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ewfJ1 ARG 2 HA 0.08 -0.07 0.14 -0.75 4.34 3.74 3ewfJ1 ARG 2 HB2 0.04 0.08 -0.09 -0.04 1.90 1.89 3ewfJ1 ARG 2 HB3 0.06 -0.07 0.07 -0.04 1.80 1.82 3ewfJ1 ARG 2 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 3ewfJ1 ARG 2 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 3ewfJ1 ARG 2 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 3ewfJ1 ARG 2 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 3ewfJ1 HIS 3 H 0.26 0.05 0.00 -0.55 8.41 8.17 3ewfJ1 HIS 3 HA 0.00 0.22 0.52 -0.75 4.63 4.61 3ewfJ1 HIS 3 HB2 0.00 -0.01 0.09 -0.04 3.26 3.30 3ewfJ1 HIS 3 HB3 0.00 0.02 0.07 -0.04 3.20 3.24 3ewfJ1 HIS 3 HD2 0.00 -0.00 0.00 -0.04 6.97 6.93 3ewfJ1 HIS 3 HE1 0.00 0.00 -0.03 -0.04 7.75 7.67