============================================================================= 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 57.499 118.479 125.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzgS1 GLY 1 HA2 0.04 -0.07 0.19 -0.51 4.01 3.66 1fzgS1 GLY 1 HA3 0.03 -0.01 0.11 -0.51 4.01 3.63 1fzgS1 HIS 2 H 0.13 0.07 0.09 -0.55 8.41 8.16 1fzgS1 HIS 2 HA 0.00 0.14 0.59 -0.75 4.63 4.61 1fzgS1 HIS 2 HB2 0.00 0.02 0.03 -0.04 3.26 3.27 1fzgS1 HIS 2 HB3 0.00 -0.03 -0.00 -0.04 3.20 3.13 1fzgS1 HIS 2 HD2 0.00 -0.00 -0.13 -0.04 6.97 6.80 1fzgS1 HIS 2 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1fzgS1 ARG 3 H 0.03 0.24 0.11 -0.55 8.46 8.28 1fzgS1 ARG 3 HA -0.19 0.20 0.76 -0.75 4.34 4.36 1fzgS1 ARG 3 HB2 -0.03 0.08 -0.06 -0.04 1.90 1.85 1fzgS1 ARG 3 HB3 -0.07 -0.07 0.15 -0.04 1.80 1.76 1fzgS1 ARG 3 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.62 1fzgS1 ARG 3 HG3 -0.05 -0.08 0.00 -0.04 1.67 1.50 1fzgS1 ARG 3 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 1fzgS1 ARG 3 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 1fzgS1 PRO 4 HA -0.28 0.15 0.47 -0.51 4.44 4.26 1fzgS1 PRO 4 HB2 -0.07 0.03 0.06 -0.04 2.28 2.25 1fzgS1 PRO 4 HB3 -0.12 0.03 0.03 -0.04 2.02 1.92 1fzgS1 PRO 4 HG2 -0.09 0.03 0.05 -0.04 2.03 1.98 1fzgS1 PRO 4 HG3 -0.09 0.05 0.04 -0.04 2.03 1.98 1fzgS1 PRO 4 HD2 -0.14 0.10 0.16 -0.04 3.68 3.76 1fzgS1 PRO 4 HD3 -0.22 0.25 0.10 -0.04 3.65 3.73