============================================================================= 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 2 0.840 -5.932 6.917 3.853 -99.200 -91.000 TYR 10 0.840 -7.070 7.774 -7.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA15 CYS 2 H 0.03 0.12 -0.02 -0.55 8.50 8.07 1i8eA15 CYS 2 HA -0.19 0.26 -0.03 -0.75 4.58 3.86 1i8eA15 CYS 2 HB2 -0.15 -0.00 0.00 -0.04 2.97 2.78 1i8eA15 CYS 2 HB3 -0.24 -0.07 0.03 -0.04 2.97 2.64 1i8eA15 TYR 3 H -0.01 0.20 0.05 -0.55 8.29 7.98 1i8eA15 TYR 3 HA -0.01 0.20 0.53 -0.75 4.56 4.53 1i8eA15 TYR 3 HB2 -0.03 -0.05 -0.17 -0.04 3.06 2.78 1i8eA15 TYR 3 HB3 -0.01 -0.01 -0.02 -0.04 2.98 2.89 1i8eA15 TYR 3 HD2 -0.01 -0.08 -0.11 -0.04 7.15 6.90 1i8eA15 TYR 3 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 1i8eA15 CYS 4 H 0.22 0.17 0.02 -0.55 8.50 8.38 1i8eA15 CYS 4 HA 0.06 0.39 0.74 -0.75 4.58 5.01 1i8eA15 CYS 4 HB2 0.09 -0.06 0.23 -0.04 2.97 3.18 1i8eA15 CYS 4 HB3 0.05 0.07 0.21 -0.04 2.97 3.27 1i8eA15 SER 5 H 0.03 0.24 -0.08 -0.55 8.46 8.10 1i8eA15 SER 5 HA 0.02 0.13 0.42 -0.75 4.49 4.31 1i8eA15 SER 5 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.96 1i8eA15 SER 5 HB3 0.00 -0.13 0.22 -0.04 3.93 3.98 1i8eA15 LEU 6 H 0.01 0.10 0.19 -0.55 8.37 8.12 1i8eA15 LEU 6 HA 0.01 0.27 0.75 -0.75 4.35 4.63 1i8eA15 LEU 6 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 1i8eA15 LEU 6 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 1i8eA15 LEU 6 HG 0.00 0.00 -0.18 -0.04 1.64 1.43 1i8eA15 LEU 6 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1i8eA15 LEU 6 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1i8eA15 ARG 7 H 0.00 -0.02 0.07 -0.55 8.46 7.95 1i8eA15 ARG 7 HA 0.01 0.15 0.47 -0.75 4.34 4.22 1i8eA15 ARG 7 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 1i8eA15 ARG 7 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.84 1i8eA15 ARG 7 HG2 -0.01 -0.16 -0.18 -0.04 1.67 1.29 1i8eA15 ARG 7 HG3 -0.00 0.08 -0.18 -0.04 1.67 1.53 1i8eA15 ARG 7 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.17 1i8eA15 ARG 7 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 1i8eA15 GLY 8 H 0.01 -0.09 -0.54 -0.55 8.43 7.27 1i8eA15 GLY 8 HA2 0.03 0.08 0.15 -0.51 4.01 3.76 1i8eA15 GLY 8 HA3 0.03 0.22 0.85 -0.51 4.01 4.59 1i8eA15 ASP 9 H 0.01 -0.19 -0.00 -0.55 8.40 7.67 1i8eA15 ASP 9 HA -0.02 0.20 0.75 -0.75 4.63 4.80 1i8eA15 ASP 9 HB2 -0.06 -0.04 0.04 -0.04 2.71 2.61 1i8eA15 ASP 9 HB3 -0.05 -0.09 0.13 -0.04 2.70 2.65 1i8eA15 CYS 10 H -0.18 0.03 0.19 -0.55 8.50 7.99 1i8eA15 CYS 10 HA 0.07 0.00 -0.08 -0.75 4.58 3.81 1i8eA15 CYS 10 HB2 0.18 -0.01 -0.44 -0.04 2.97 2.66 1i8eA15 CYS 10 HB3 0.15 -0.02 0.08 -0.04 2.97 3.14 1i8eA15 TYR 11 H -0.33 0.17 0.17 -0.55 8.29 7.75 1i8eA15 TYR 11 HA -0.08 0.15 0.33 -0.75 4.56 4.20 1i8eA15 TYR 11 HB2 -0.04 -0.07 0.08 -0.04 3.06 2.98 1i8eA15 TYR 11 HB3 -0.03 0.25 -0.19 -0.04 2.98 2.97 1i8eA15 TYR 11 HD2 -0.02 -0.06 -0.30 -0.04 7.15 6.73 1i8eA15 TYR 11 HE2 -0.01 0.08 -0.04 -0.04 6.85 6.84 1i8eA15 CYS 12 H 0.07 0.17 0.03 -0.55 8.50 8.23 1i8eA15 CYS 12 HA -0.14 0.19 0.69 -0.75 4.58 4.57 1i8eA15 CYS 12 HB2 -0.12 0.06 0.02 -0.04 2.97 2.89 1i8eA15 CYS 12 HB3 -0.03 0.03 0.11 -0.04 2.97 3.04