============================================================================= 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 -7.127 1.867 2.787 -99.200 -91.000 TYR 10 0.840 -7.642 6.760 -6.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA12 CYS 2 H 0.03 0.12 0.04 -0.55 8.50 8.14 1i8eA12 CYS 2 HA -0.02 0.14 0.03 -0.75 4.58 3.97 1i8eA12 CYS 2 HB2 0.02 -0.00 0.04 -0.04 2.97 2.98 1i8eA12 CYS 2 HB3 0.01 -0.01 -0.13 -0.04 2.97 2.79 1i8eA12 TYR 3 H -0.03 0.38 0.18 -0.55 8.29 8.26 1i8eA12 TYR 3 HA -0.05 0.15 0.73 -0.75 4.56 4.64 1i8eA12 TYR 3 HB2 -0.07 0.06 -0.28 -0.04 3.06 2.73 1i8eA12 TYR 3 HB3 -0.10 -0.06 0.04 -0.04 2.98 2.82 1i8eA12 TYR 3 HD2 -0.04 -0.03 -0.16 -0.04 7.15 6.88 1i8eA12 TYR 3 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1i8eA12 CYS 4 H -0.49 0.22 0.01 -0.55 8.50 7.69 1i8eA12 CYS 4 HA -0.05 0.14 0.30 -0.75 4.58 4.22 1i8eA12 CYS 4 HB2 -0.08 -0.08 0.02 -0.04 2.97 2.79 1i8eA12 CYS 4 HB3 -0.16 -0.01 0.23 -0.04 2.97 2.99 1i8eA12 SER 5 H 0.08 0.05 -0.06 -0.55 8.46 7.98 1i8eA12 SER 5 HA 0.12 0.14 0.44 -0.75 4.49 4.43 1i8eA12 SER 5 HB2 0.08 -0.18 0.10 -0.04 3.95 3.92 1i8eA12 SER 5 HB3 0.10 -0.02 0.15 -0.04 3.93 4.13 1i8eA12 LEU 6 H 0.05 0.15 0.10 -0.55 8.37 8.13 1i8eA12 LEU 6 HA 0.02 0.27 0.85 -0.75 4.35 4.73 1i8eA12 LEU 6 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 1i8eA12 LEU 6 HB3 0.02 0.04 0.21 -0.04 1.64 1.86 1i8eA12 LEU 6 HG 0.01 -0.02 -0.36 -0.04 1.64 1.23 1i8eA12 LEU 6 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 1i8eA12 LEU 6 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1i8eA12 ARG 7 H 0.04 -0.08 -0.22 -0.55 8.46 7.65 1i8eA12 ARG 7 HA 0.03 0.21 0.60 -0.75 4.34 4.42 1i8eA12 ARG 7 HB2 0.02 0.04 0.15 -0.04 1.90 2.07 1i8eA12 ARG 7 HB3 0.02 0.13 -0.12 -0.04 1.80 1.78 1i8eA12 ARG 7 HG2 0.02 0.05 -0.08 -0.04 1.67 1.63 1i8eA12 ARG 7 HG3 0.04 -0.23 -0.09 -0.04 1.67 1.34 1i8eA12 ARG 7 HD2 0.03 0.08 -0.25 -0.04 3.22 3.03 1i8eA12 ARG 7 HD3 0.02 0.03 -0.10 -0.04 3.22 3.14 1i8eA12 GLY 8 H 0.05 0.01 0.05 -0.55 8.43 7.99 1i8eA12 GLY 8 HA2 0.07 0.06 0.25 -0.51 4.01 3.88 1i8eA12 GLY 8 HA3 0.06 0.21 0.75 -0.51 4.01 4.53 1i8eA12 ASP 9 H 0.06 -0.13 0.11 -0.55 8.40 7.89 1i8eA12 ASP 9 HA 0.02 0.22 0.98 -0.75 4.63 5.10 1i8eA12 ASP 9 HB2 0.04 -0.14 0.12 -0.04 2.71 2.70 1i8eA12 ASP 9 HB3 0.01 0.24 0.13 -0.04 2.70 3.04 1i8eA12 CYS 10 H -0.23 0.06 0.21 -0.55 8.50 7.99 1i8eA12 CYS 10 HA -0.01 -0.02 0.26 -0.75 4.58 4.05 1i8eA12 CYS 10 HB2 0.10 0.12 -0.45 -0.04 2.97 2.70 1i8eA12 CYS 10 HB3 0.16 -0.01 0.05 -0.04 2.97 3.12 1i8eA12 TYR 11 H -0.33 0.24 0.22 -0.55 8.29 7.87 1i8eA12 TYR 11 HA 0.01 0.14 0.41 -0.75 4.56 4.36 1i8eA12 TYR 11 HB2 0.01 -0.06 0.17 -0.04 3.06 3.14 1i8eA12 TYR 11 HB3 0.01 0.25 -0.12 -0.04 2.98 3.08 1i8eA12 TYR 11 HD2 0.01 0.04 -0.25 -0.04 7.15 6.91 1i8eA12 TYR 11 HE2 0.02 0.15 0.02 -0.04 6.85 6.99 1i8eA12 CYS 12 H 0.27 0.24 0.08 -0.55 8.50 8.53 1i8eA12 CYS 12 HA -0.02 0.24 0.78 -0.75 4.58 4.82 1i8eA12 CYS 12 HB2 0.08 -0.01 0.09 -0.04 2.97 3.09 1i8eA12 CYS 12 HB3 0.06 0.05 0.09 -0.04 2.97 3.14