============================================================================= 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 86.061 1.618 28.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5pB1 LYS 12 HA -0.00 -0.08 0.19 -0.75 4.32 3.68 1s5pB1 LYS 12 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.87 1s5pB1 LYS 12 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 1s5pB1 LYS 12 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1s5pB1 LYS 12 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 1s5pB1 LYS 12 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1s5pB1 LYS 12 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 1s5pB1 LYS 12 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1s5pB1 LYS 12 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1s5pB1 GLY 13 H -0.00 0.07 0.05 -0.55 8.43 8.00 1s5pB1 GLY 13 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 1s5pB1 GLY 13 HA3 -0.00 0.22 0.71 -0.51 4.01 4.43 1s5pB1 GLY 14 H 0.00 0.12 -0.45 -0.55 8.43 7.55 1s5pB1 GLY 14 HA2 0.00 -0.05 0.28 -0.51 4.01 3.73 1s5pB1 GLY 14 HA3 0.00 0.13 0.55 -0.51 4.01 4.18 1s5pB1 ALA 15 H 0.00 0.04 0.07 -0.55 8.40 7.97 1s5pB1 ALA 15 HA 0.00 0.17 0.39 -0.75 4.34 4.16 1s5pB1 ALA 15 HB3 0.01 0.00 0.08 -0.04 1.41 1.45 1s5pB1 ARG 17 HA 0.04 -0.11 0.18 -0.75 4.34 3.70 1s5pB1 ARG 17 HB2 0.02 -0.04 -0.10 -0.04 1.90 1.75 1s5pB1 ARG 17 HB3 0.02 -0.06 -0.46 -0.04 1.80 1.25 1s5pB1 ARG 17 HG2 0.01 0.30 1.17 -0.04 1.67 3.10 1s5pB1 ARG 17 HG3 -0.00 -0.10 -0.04 -0.04 1.67 1.49 1s5pB1 ARG 17 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.06 1s5pB1 ARG 17 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1s5pB1 HIS 18 H 0.11 0.14 0.10 -0.55 8.41 8.21 1s5pB1 HIS 18 HA 0.00 0.17 1.05 -0.75 4.63 5.10 1s5pB1 HIS 18 HB2 0.00 0.01 -0.05 -0.04 3.26 3.19 1s5pB1 HIS 18 HB3 0.00 0.00 0.10 -0.04 3.20 3.26 1s5pB1 HIS 18 HD2 0.00 0.03 0.00 -0.04 6.97 6.96 1s5pB1 HIS 18 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 1s5pB1 ARG 19 H -0.44 0.14 0.06 -0.55 8.46 7.67 1s5pB1 ARG 19 HA -0.05 0.12 0.22 -0.75 4.34 3.88 1s5pB1 ARG 19 HB2 -0.14 0.05 0.07 -0.04 1.90 1.84 1s5pB1 ARG 19 HB3 -0.22 -0.00 0.09 -0.04 1.80 1.63 1s5pB1 ARG 19 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.62 1s5pB1 ARG 19 HG3 -0.04 0.02 0.03 -0.04 1.67 1.63 1s5pB1 ARG 19 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1s5pB1 ARG 19 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16