============================================================================= 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 -36.585 -21.334 41.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h43I1 ALA 1 HA 0.05 -0.06 0.13 -0.75 4.34 3.71 2h43I1 ALA 1 HB3 0.04 -0.03 0.11 -0.04 1.41 1.50 2h43I1 HIS 2 H 0.20 0.02 0.09 -0.55 8.41 8.18 2h43I1 HIS 2 HA 0.00 0.16 0.70 -0.75 4.63 4.74 2h43I1 HIS 2 HB2 0.00 -0.02 0.08 -0.04 3.26 3.28 2h43I1 HIS 2 HB3 0.00 -0.01 0.05 -0.04 3.20 3.20 2h43I1 HIS 2 HD2 0.00 0.02 -0.24 -0.04 6.97 6.70 2h43I1 HIS 2 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2h43I1 ARG 3 H 0.08 0.17 0.09 -0.55 8.46 8.24 2h43I1 ARG 3 HA -0.12 0.27 0.96 -0.75 4.34 4.70 2h43I1 ARG 3 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 2h43I1 ARG 3 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 2h43I1 ARG 3 HG2 -0.02 0.07 -0.36 -0.04 1.67 1.31 2h43I1 ARG 3 HG3 -0.01 -0.03 -0.05 -0.04 1.67 1.53 2h43I1 ARG 3 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.06 2h43I1 ARG 3 HD3 -0.08 0.14 0.04 -0.04 3.22 3.28 2h43I1 PRO 4 HA 0.07 0.07 0.15 -0.51 4.44 4.21 2h43I1 PRO 4 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 2h43I1 PRO 4 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2h43I1 PRO 4 HG2 -0.03 0.03 0.00 -0.04 2.03 2.00 2h43I1 PRO 4 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 2h43I1 PRO 4 HD2 -0.10 0.15 0.18 -0.04 3.68 3.87 2h43I1 PRO 4 HD3 -0.19 0.13 0.05 -0.04 3.65 3.60