============================================================================= 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 66.094 -4.997 -36.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwuN1 GLY 1 HA2 0.05 -0.06 0.15 -0.51 4.01 3.65 1lwuN1 GLY 1 HA3 0.03 -0.11 0.23 -0.51 4.01 3.65 1lwuN1 HIS 2 H -0.11 0.02 0.05 -0.55 8.41 7.83 1lwuN1 HIS 2 HA 0.00 0.28 1.02 -0.75 4.63 5.18 1lwuN1 HIS 2 HB2 0.00 -0.10 0.22 -0.04 3.26 3.34 1lwuN1 HIS 2 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1lwuN1 HIS 2 HD2 0.00 0.10 -0.10 -0.04 6.97 6.93 1lwuN1 HIS 2 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 1lwuN1 ARG 3 H 0.16 0.24 0.18 -0.55 8.46 8.49 1lwuN1 ARG 3 HA -0.09 0.21 0.76 -0.75 4.34 4.46 1lwuN1 ARG 3 HB2 0.02 -0.03 -0.02 -0.04 1.90 1.83 1lwuN1 ARG 3 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.71 1lwuN1 ARG 3 HG2 -0.01 0.12 -0.55 -0.04 1.67 1.18 1lwuN1 ARG 3 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 1lwuN1 ARG 3 HD2 -0.02 -0.08 0.04 -0.04 3.22 3.12 1lwuN1 ARG 3 HD3 -0.05 0.10 0.15 -0.04 3.22 3.38 1lwuN1 PRO 4 HA 0.04 0.09 0.24 -0.51 4.44 4.31 1lwuN1 PRO 4 HB2 0.01 0.03 0.07 -0.04 2.28 2.36 1lwuN1 PRO 4 HB3 0.00 0.03 0.08 -0.04 2.02 2.08 1lwuN1 PRO 4 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 1lwuN1 PRO 4 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 1lwuN1 PRO 4 HD2 -0.03 0.12 0.19 -0.04 3.68 3.92 1lwuN1 PRO 4 HD3 -0.05 0.13 0.12 -0.04 3.65 3.81