============================================================================= 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 37.944 43.103 95.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwuP1 GLY 1 HA2 0.06 -0.14 0.23 -0.51 4.01 3.65 1lwuP1 GLY 1 HA3 -0.02 -0.02 0.16 -0.51 4.01 3.62 1lwuP1 HIS 2 H 0.28 -0.00 0.07 -0.55 8.41 8.21 1lwuP1 HIS 2 HA 0.00 0.06 0.35 -0.75 4.63 4.29 1lwuP1 HIS 2 HB2 0.00 -0.03 0.17 -0.04 3.26 3.37 1lwuP1 HIS 2 HB3 0.00 -0.01 0.13 -0.04 3.20 3.27 1lwuP1 HIS 2 HD2 0.00 0.10 -0.25 -0.04 6.97 6.77 1lwuP1 HIS 2 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1lwuP1 ARG 3 H 0.10 0.18 0.19 -0.55 8.46 8.38 1lwuP1 ARG 3 HA -0.14 0.24 0.81 -0.75 4.34 4.50 1lwuP1 ARG 3 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 1lwuP1 ARG 3 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 1lwuP1 ARG 3 HG2 -0.04 0.14 -0.39 -0.04 1.67 1.34 1lwuP1 ARG 3 HG3 -0.02 -0.05 -0.05 -0.04 1.67 1.52 1lwuP1 ARG 3 HD2 -0.04 -0.08 0.04 -0.04 3.22 3.10 1lwuP1 ARG 3 HD3 -0.08 0.11 0.10 -0.04 3.22 3.31 1lwuP1 PRO 4 HA 0.06 0.11 0.24 -0.51 4.44 4.34 1lwuP1 PRO 4 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1lwuP1 PRO 4 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1lwuP1 PRO 4 HG2 -0.01 0.03 0.04 -0.04 2.03 2.06 1lwuP1 PRO 4 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1lwuP1 PRO 4 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 1lwuP1 PRO 4 HD3 -0.07 0.16 0.12 -0.04 3.65 3.81