============================================================================= 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 6 0.900 24.193 80.385 18.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2od2B1 LYS 12 HA -0.00 -0.01 0.21 -0.75 4.32 3.77 2od2B1 LYS 12 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 2od2B1 LYS 12 HB3 -0.00 -0.15 0.03 -0.04 1.79 1.63 2od2B1 LYS 12 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2od2B1 LYS 12 HG3 -0.01 0.06 -0.05 -0.04 1.46 1.42 2od2B1 LYS 12 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 2od2B1 LYS 12 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2od2B1 LYS 12 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2od2B1 LYS 12 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2od2B1 GLY 13 H -0.00 0.11 0.10 -0.55 8.43 8.08 2od2B1 GLY 13 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 2od2B1 GLY 13 HA3 -0.01 0.23 0.90 -0.51 4.01 4.63 2od2B1 GLY 14 H -0.01 0.03 0.01 -0.55 8.43 7.91 2od2B1 GLY 14 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 2od2B1 GLY 14 HA3 -0.01 0.22 0.79 -0.51 4.01 4.50 2od2B1 ALA 15 H -0.01 0.07 0.08 -0.55 8.40 8.00 2od2B1 ALA 15 HA -0.01 0.20 0.52 -0.75 4.34 4.28 2od2B1 ALA 15 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2od2B1 ARG 17 HA -0.13 -0.10 0.15 -0.75 4.34 3.51 2od2B1 ARG 17 HB2 -0.01 -0.21 0.04 -0.04 1.90 1.68 2od2B1 ARG 17 HB3 -0.03 -0.02 -0.43 -0.04 1.80 1.28 2od2B1 ARG 17 HG2 -0.03 0.18 0.64 -0.04 1.67 2.42 2od2B1 ARG 17 HG3 -0.01 -0.06 -0.13 -0.04 1.67 1.42 2od2B1 ARG 17 HD2 0.00 -0.10 0.00 -0.04 3.22 3.08 2od2B1 ARG 17 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.23 2od2B1 HIS 18 H 0.04 0.05 0.01 -0.55 8.41 7.97 2od2B1 HIS 18 HA 0.00 0.24 0.63 -0.75 4.63 4.74 2od2B1 HIS 18 HB2 0.00 -0.02 0.09 -0.04 3.26 3.29 2od2B1 HIS 18 HB3 0.00 0.01 0.07 -0.04 3.20 3.23 2od2B1 HIS 18 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 2od2B1 HIS 18 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67