============================================================================= 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 3 0.900 3.079 17.176 -14.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1e6iP1 ALA 15 HA 0.01 -0.04 0.05 -0.75 4.34 3.60 1e6iP1 ALA 15 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1e6iP1 ARG 17 HA 0.04 -0.14 0.24 -0.75 4.34 3.73 1e6iP1 ARG 17 HB2 0.04 -0.04 0.01 -0.04 1.90 1.86 1e6iP1 ARG 17 HB3 0.02 -0.06 -0.15 -0.04 1.80 1.57 1e6iP1 ARG 17 HG2 0.01 0.04 -0.11 -0.04 1.67 1.57 1e6iP1 ARG 17 HG3 0.02 0.13 -0.26 -0.04 1.67 1.52 1e6iP1 ARG 17 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 1e6iP1 ARG 17 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.05 1e6iP1 HIS 18 H 0.13 -0.01 0.09 -0.55 8.41 8.08 1e6iP1 HIS 18 HA 0.00 -0.05 0.47 -0.75 4.63 4.29 1e6iP1 HIS 18 HB2 0.00 -0.09 0.15 -0.04 3.26 3.28 1e6iP1 HIS 18 HB3 0.00 0.03 0.06 -0.04 3.20 3.24 1e6iP1 HIS 18 HD2 0.00 -0.04 0.06 -0.04 6.97 6.95 1e6iP1 HIS 18 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.63 1e6iP1 ARG 19 H -0.26 -0.05 0.12 -0.55 8.46 7.72 1e6iP1 ARG 19 HA -0.10 0.06 0.25 -0.75 4.34 3.80 1e6iP1 ARG 19 HB2 -0.11 0.01 0.08 -0.04 1.90 1.85 1e6iP1 ARG 19 HB3 -0.11 -0.06 0.12 -0.04 1.80 1.71 1e6iP1 ARG 19 HG2 -0.56 -0.12 0.08 -0.04 1.67 1.02 1e6iP1 ARG 19 HG3 -0.26 0.06 0.03 -0.04 1.67 1.46 1e6iP1 ARG 19 HD2 -0.08 -0.02 0.05 -0.04 3.22 3.13 1e6iP1 ARG 19 HD3 -0.10 -0.06 0.03 -0.04 3.22 3.05