============================================================================= 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 -61.980 9.395 181.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzcJ1 GLY 1 HA2 0.04 -0.01 0.13 -0.51 4.01 3.65 1fzcJ1 GLY 1 HA3 0.04 -0.05 0.19 -0.51 4.01 3.68 1fzcJ1 HIS 2 H 0.32 0.12 0.10 -0.55 8.41 8.41 1fzcJ1 HIS 2 HA 0.00 0.21 0.90 -0.75 4.63 4.99 1fzcJ1 HIS 2 HB2 0.00 -0.05 0.07 -0.04 3.26 3.25 1fzcJ1 HIS 2 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1fzcJ1 HIS 2 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.77 1fzcJ1 HIS 2 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1fzcJ1 ARG 3 H -0.01 0.18 -0.01 -0.55 8.46 8.07 1fzcJ1 ARG 3 HA -0.23 0.22 0.76 -0.75 4.34 4.33 1fzcJ1 ARG 3 HB2 -0.04 -0.03 0.15 -0.04 1.90 1.94 1fzcJ1 ARG 3 HB3 -0.06 -0.01 0.07 -0.04 1.80 1.76 1fzcJ1 ARG 3 HG2 -0.04 0.03 -0.43 -0.04 1.67 1.19 1fzcJ1 ARG 3 HG3 -0.03 -0.03 -0.06 -0.04 1.67 1.51 1fzcJ1 ARG 3 HD2 -0.05 -0.05 0.00 -0.04 3.22 3.08 1fzcJ1 ARG 3 HD3 -0.09 0.14 0.06 -0.04 3.22 3.28 1fzcJ1 PRO 4 HA 0.02 0.09 0.31 -0.51 4.44 4.35 1fzcJ1 PRO 4 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 1fzcJ1 PRO 4 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1fzcJ1 PRO 4 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 1fzcJ1 PRO 4 HG3 -0.10 0.05 0.02 -0.04 2.03 1.96 1fzcJ1 PRO 4 HD2 -0.29 0.18 0.11 -0.04 3.68 3.63 1fzcJ1 PRO 4 HD3 -0.70 0.11 -0.08 -0.04 3.65 2.93