============================================================================= 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. TYR 6 0.840 -54.423 -56.936 17.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agfC1 GLY 1 HA2 -0.00 -0.12 0.21 -0.51 4.01 3.59 1agfC1 GLY 1 HA3 -0.00 -0.01 0.16 -0.51 4.01 3.65 1agfC1 GLY 2 H -0.01 0.01 0.07 -0.55 8.43 7.95 1agfC1 GLY 2 HA2 -0.00 0.17 0.65 -0.51 4.01 4.32 1agfC1 GLY 2 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 1agfC1 LYS 3 H -0.01 0.16 0.15 -0.55 8.42 8.16 1agfC1 LYS 3 HA -0.02 0.20 0.77 -0.75 4.32 4.52 1agfC1 LYS 3 HB2 -0.01 0.03 0.07 -0.04 1.87 1.93 1agfC1 LYS 3 HB3 0.00 0.06 -0.09 -0.04 1.79 1.71 1agfC1 LYS 3 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 1agfC1 LYS 3 HG3 -0.02 -0.05 -0.43 -0.04 1.46 0.93 1agfC1 LYS 3 HD2 0.04 0.12 -0.08 -0.04 1.69 1.72 1agfC1 LYS 3 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1agfC1 LYS 3 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.97 1agfC1 LYS 3 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 1agfC1 LYS 4 H -0.06 0.16 0.09 -0.55 8.42 8.06 1agfC1 LYS 4 HA -0.08 0.05 0.67 -0.75 4.32 4.20 1agfC1 LYS 4 HB2 -0.12 -0.02 0.18 -0.04 1.87 1.87 1agfC1 LYS 4 HB3 -0.17 0.10 0.05 -0.04 1.79 1.73 1agfC1 LYS 4 HG2 -0.07 0.01 0.06 -0.04 1.46 1.42 1agfC1 LYS 4 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.34 1agfC1 LYS 4 HD2 -0.06 -0.00 0.03 -0.04 1.69 1.61 1agfC1 LYS 4 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 1agfC1 LYS 4 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.91 1agfC1 LYS 4 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1agfC1 ARG 5 H -0.10 0.11 0.16 -0.55 8.46 8.08 1agfC1 ARG 5 HA -0.12 0.17 0.74 -0.75 4.34 4.39 1agfC1 ARG 5 HB2 -0.03 -0.00 0.05 -0.04 1.90 1.88 1agfC1 ARG 5 HB3 0.02 -0.02 0.13 -0.04 1.80 1.90 1agfC1 ARG 5 HG2 0.01 0.02 -0.07 -0.04 1.67 1.58 1agfC1 ARG 5 HG3 -0.03 0.13 -0.05 -0.04 1.67 1.69 1agfC1 ARG 5 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1agfC1 ARG 5 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 1agfC1 TYR 6 H 0.12 0.13 0.12 -0.55 8.29 8.11 1agfC1 TYR 6 HA 0.00 0.15 0.80 -0.75 4.56 4.75 1agfC1 TYR 6 HB2 0.00 -0.00 0.01 -0.04 3.06 3.03 1agfC1 TYR 6 HB3 0.00 0.06 0.02 -0.04 2.98 3.02 1agfC1 TYR 6 HD2 0.00 -0.03 0.01 -0.04 7.15 7.09 1agfC1 TYR 6 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1agfC1 LYS 7 H 0.12 0.12 0.12 -0.55 8.42 8.23 1agfC1 LYS 7 HA 0.04 0.05 0.48 -0.75 4.32 4.14 1agfC1 LYS 7 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 1agfC1 LYS 7 HB3 0.03 0.03 0.11 -0.04 1.79 1.93 1agfC1 LYS 7 HG2 0.07 -0.03 0.15 -0.04 1.46 1.61 1agfC1 LYS 7 HG3 0.04 -0.00 -0.08 -0.04 1.46 1.37 1agfC1 LYS 7 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 1agfC1 LYS 7 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1agfC1 LYS 7 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1agfC1 LYS 7 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1agfC1 LEU 8 H 0.03 0.15 0.11 -0.55 8.37 8.12 1agfC1 LEU 8 HA 0.03 0.15 0.41 -0.75 4.35 4.19 1agfC1 LEU 8 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1agfC1 LEU 8 HB3 0.01 0.02 0.07 -0.04 1.64 1.71 1agfC1 LEU 8 HG 0.02 0.02 0.03 -0.04 1.64 1.67 1agfC1 LEU 8 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1agfC1 LEU 8 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89