============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 4 0.840 -30.099 4.469 -30.210 -99.200 -91.000 TYR 5 0.840 -36.752 9.369 -31.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kzeE1 ARG 3 HA 0.02 -0.08 0.22 -0.75 4.34 3.74 3kzeE1 ARG 3 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.85 3kzeE1 ARG 3 HB3 -0.00 -0.01 -0.06 -0.04 1.80 1.68 3kzeE1 ARG 3 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 3kzeE1 ARG 3 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 3kzeE1 ARG 3 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 3kzeE1 ARG 3 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 3kzeE1 LYS 4 H 0.02 0.19 0.11 -0.55 8.42 8.19 3kzeE1 LYS 4 HA -0.08 0.13 0.77 -0.75 4.32 4.39 3kzeE1 LYS 4 HB2 -0.05 0.07 -0.20 -0.04 1.87 1.66 3kzeE1 LYS 4 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.64 3kzeE1 LYS 4 HG2 -0.46 0.13 -0.09 -0.04 1.46 0.99 3kzeE1 LYS 4 HG3 -0.17 0.00 0.07 -0.04 1.46 1.32 3kzeE1 LYS 4 HD2 -0.12 -0.01 -0.03 -0.04 1.69 1.48 3kzeE1 LYS 4 HD3 -0.23 -0.04 -0.09 -0.04 1.68 1.27 3kzeE1 LYS 4 HE2 -0.45 -0.06 -0.05 -0.04 2.99 2.40 3kzeE1 LYS 4 HE3 -1.01 0.16 -0.09 -0.04 2.99 2.02 3kzeE1 GLU 5 H -0.15 0.16 0.13 -0.55 8.60 8.19 3kzeE1 GLU 5 HA -0.13 0.16 0.93 -0.75 4.29 4.49 3kzeE1 GLU 5 HB2 -0.11 -0.01 0.10 -0.04 2.09 2.03 3kzeE1 GLU 5 HB3 -0.48 0.03 -0.06 -0.04 1.99 1.45 3kzeE1 GLU 5 HG2 -0.08 0.01 -0.02 -0.04 2.34 2.20 3kzeE1 GLU 5 HG3 -0.11 0.04 -0.01 -0.04 2.34 2.22 3kzeE1 TYR 6 H -0.09 0.22 0.18 -0.55 8.29 8.05 3kzeE1 TYR 6 HA -0.06 0.17 0.88 -0.75 4.56 4.80 3kzeE1 TYR 6 HB2 -0.08 -0.01 0.06 -0.04 3.06 2.98 3kzeE1 TYR 6 HB3 -0.03 0.02 -0.07 -0.04 2.98 2.86 3kzeE1 TYR 6 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.04 3kzeE1 TYR 6 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 3kzeE1 TYR 7 H 0.25 0.21 0.11 -0.55 8.29 8.31 3kzeE1 TYR 7 HA 0.05 0.15 0.91 -0.75 4.56 4.91 3kzeE1 TYR 7 HB2 0.02 -0.01 0.11 -0.04 3.06 3.14 3kzeE1 TYR 7 HB3 0.02 0.06 0.00 -0.04 2.98 3.02 3kzeE1 TYR 7 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.09 3kzeE1 TYR 7 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.74 3kzeE1 ALA 8 H 0.09 0.20 0.06 -0.55 8.40 8.20 3kzeE1 ALA 8 HA 0.07 0.23 0.63 -0.75 4.34 4.52 3kzeE1 ALA 8 HB3 0.03 0.02 0.02 -0.04 1.41 1.44