============================================================================= 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 9.503 128.668 233.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1re3H1 GLY 1 HA2 0.09 -0.08 0.15 -0.51 4.01 3.67 1re3H1 GLY 1 HA3 0.11 -0.04 0.20 -0.51 4.01 3.77 1re3H1 HIS 2 H 0.67 0.01 0.08 -0.55 8.41 8.63 1re3H1 HIS 2 HA 0.00 0.14 0.58 -0.75 4.63 4.59 1re3H1 HIS 2 HB2 0.00 -0.08 0.07 -0.04 3.26 3.21 1re3H1 HIS 2 HB3 0.00 0.00 0.06 -0.04 3.20 3.22 1re3H1 HIS 2 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.82 1re3H1 HIS 2 HE1 0.00 0.01 0.00 -0.04 7.75 7.71 1re3H1 ARG 3 H 0.03 0.12 -0.01 -0.55 8.46 8.05 1re3H1 ARG 3 HA -0.19 0.24 0.84 -0.75 4.34 4.48 1re3H1 ARG 3 HB2 -0.03 0.06 -0.15 -0.04 1.90 1.73 1re3H1 ARG 3 HB3 -0.03 -0.05 0.19 -0.04 1.80 1.87 1re3H1 ARG 3 HG2 -0.03 -0.05 0.00 -0.04 1.67 1.55 1re3H1 ARG 3 HG3 -0.07 0.04 0.02 -0.04 1.67 1.62 1re3H1 ARG 3 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1re3H1 ARG 3 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1re3H1 PRO 4 HA 0.02 0.09 0.25 -0.51 4.44 4.30 1re3H1 PRO 4 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1re3H1 PRO 4 HB3 0.07 0.01 0.03 -0.04 2.02 2.09 1re3H1 PRO 4 HG2 -0.10 0.05 0.01 -0.04 2.03 1.95 1re3H1 PRO 4 HG3 -0.11 0.04 0.00 -0.04 2.03 1.92 1re3H1 PRO 4 HD2 -0.35 0.21 0.03 -0.04 3.68 3.53 1re3H1 PRO 4 HD3 -0.87 0.06 -0.17 -0.04 3.65 2.63