============================================================================= 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 58.277 33.744 152.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h43J1 ALA 1 HA 0.08 -0.07 0.14 -0.75 4.34 3.74 2h43J1 ALA 1 HB3 0.04 -0.03 0.10 -0.04 1.41 1.48 2h43J1 HIS 2 H 0.11 0.01 0.06 -0.55 8.41 8.04 2h43J1 HIS 2 HA 0.00 0.25 0.88 -0.75 4.63 5.01 2h43J1 HIS 2 HB2 0.00 -0.18 0.15 -0.04 3.26 3.20 2h43J1 HIS 2 HB3 0.00 0.03 0.01 -0.04 3.20 3.19 2h43J1 HIS 2 HD2 0.00 -0.04 -0.04 -0.04 6.97 6.84 2h43J1 HIS 2 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 2h43J1 ARG 3 H 0.14 0.08 -0.01 -0.55 8.46 8.12 2h43J1 ARG 3 HA -0.11 0.14 0.61 -0.75 4.34 4.23 2h43J1 ARG 3 HB2 0.01 -0.07 0.04 -0.04 1.90 1.84 2h43J1 ARG 3 HB3 -0.01 0.05 0.13 -0.04 1.80 1.92 2h43J1 ARG 3 HG2 -0.03 0.23 -0.38 -0.04 1.67 1.45 2h43J1 ARG 3 HG3 -0.01 -0.06 -0.07 -0.04 1.67 1.49 2h43J1 ARG 3 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 2h43J1 ARG 3 HD3 -0.06 0.03 0.11 -0.04 3.22 3.26 2h43J1 PRO 4 HA 0.08 0.07 0.17 -0.51 4.44 4.25 2h43J1 PRO 4 HB2 0.03 0.05 0.06 -0.04 2.28 2.38 2h43J1 PRO 4 HB3 0.11 0.01 0.07 -0.04 2.02 2.17 2h43J1 PRO 4 HG2 -0.02 0.06 -0.03 -0.04 2.03 1.99 2h43J1 PRO 4 HG3 -0.03 0.05 0.01 -0.04 2.03 2.02 2h43J1 PRO 4 HD2 -0.16 0.18 0.03 -0.04 3.68 3.69 2h43J1 PRO 4 HD3 -0.23 0.08 0.01 -0.04 3.65 3.47