============================================================================= 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 73.345 93.249 119.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4eT1 GLY 1 HA2 0.07 -0.05 0.17 -0.51 4.01 3.69 2z4eT1 GLY 1 HA3 0.14 -0.11 0.23 -0.51 4.01 3.77 2z4eT1 HIS 2 H 0.36 0.07 0.12 -0.55 8.41 8.41 2z4eT1 HIS 2 HA 0.00 0.19 0.82 -0.75 4.63 4.89 2z4eT1 HIS 2 HB2 0.00 -0.04 0.05 -0.04 3.26 3.23 2z4eT1 HIS 2 HB3 0.00 0.01 -0.01 -0.04 3.20 3.15 2z4eT1 HIS 2 HD2 0.00 0.01 -0.13 -0.04 6.97 6.80 2z4eT1 HIS 2 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2z4eT1 ARG 3 H 0.05 0.16 0.04 -0.55 8.46 8.16 2z4eT1 ARG 3 HA -0.14 0.28 1.06 -0.75 4.34 4.79 2z4eT1 ARG 3 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.99 2z4eT1 ARG 3 HB3 -0.03 -0.01 0.07 -0.04 1.80 1.78 2z4eT1 ARG 3 HG2 -0.02 0.03 -0.33 -0.04 1.67 1.30 2z4eT1 ARG 3 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 2z4eT1 ARG 3 HD2 -0.04 -0.06 -0.01 -0.04 3.22 3.07 2z4eT1 ARG 3 HD3 -0.08 0.15 0.05 -0.04 3.22 3.30 2z4eT1 PRO 4 HA 0.03 0.09 0.23 -0.51 4.44 4.27 2z4eT1 PRO 4 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 2z4eT1 PRO 4 HB3 0.02 0.03 0.05 -0.04 2.02 2.07 2z4eT1 PRO 4 HG2 -0.15 0.05 0.01 -0.04 2.03 1.89 2z4eT1 PRO 4 HG3 -0.07 0.00 -0.06 -0.04 2.03 1.87 2z4eT1 PRO 4 HD2 -0.20 0.12 0.09 -0.04 3.68 3.65 2z4eT1 PRO 4 HD3 -0.57 0.26 -0.35 -0.04 3.65 2.94