============================================================================= 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 5 0.840 20.268 4.939 -0.465 -99.200 -91.000 HIS 9 0.900 11.589 15.154 2.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ihaA6 VAL 1 HA 0.25 -0.17 0.13 -0.75 4.13 3.59 2ihaA6 VAL 1 HB 0.05 0.04 -0.02 -0.04 2.12 2.14 2ihaA6 VAL 1 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2ihaA6 VAL 1 HG23 0.08 -0.10 -0.04 -0.04 0.95 0.85 2ihaA6 CYS 2 H 0.37 0.10 -0.06 -0.55 8.50 8.35 2ihaA6 CYS 2 HA 0.09 0.14 0.25 -0.75 4.58 4.31 2ihaA6 CYS 2 HB2 0.07 0.05 0.03 -0.04 2.97 3.07 2ihaA6 CYS 2 HB3 0.16 0.03 0.04 -0.04 2.97 3.16 2ihaA6 CYS 3 H 0.08 -0.02 -0.11 -0.55 8.50 7.90 2ihaA6 CYS 3 HA 0.04 0.15 0.63 -0.75 4.58 4.65 2ihaA6 CYS 3 HB2 0.04 0.02 0.04 -0.04 2.97 3.03 2ihaA6 CYS 3 HB3 0.04 0.02 0.07 -0.04 2.97 3.06 2ihaA6 GLY 4 H 0.08 0.09 -0.15 -0.55 8.43 7.90 2ihaA6 GLY 4 HA2 0.04 0.09 0.35 -0.51 4.01 3.98 2ihaA6 GLY 4 HA3 0.06 0.15 0.52 -0.51 4.01 4.23 2ihaA6 TYR 5 H 0.18 0.08 -0.06 -0.55 8.29 7.95 2ihaA6 TYR 5 HA 0.01 0.12 0.56 -0.75 4.56 4.49 2ihaA6 TYR 5 HB2 0.01 0.07 0.08 -0.04 3.06 3.18 2ihaA6 TYR 5 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 2ihaA6 TYR 5 HD2 0.01 -0.04 -0.08 -0.04 7.15 6.99 2ihaA6 TYR 5 HE2 0.00 0.03 -0.05 -0.04 6.85 6.80 2ihaA6 LYS 6 H -0.51 0.17 0.09 -0.55 8.42 7.62 2ihaA6 LYS 6 HA -0.05 0.13 0.06 -0.75 4.32 3.71 2ihaA6 LYS 6 HB2 -0.21 0.00 0.17 -0.04 1.87 1.79 2ihaA6 LYS 6 HB3 -0.09 0.05 0.16 -0.04 1.79 1.87 2ihaA6 LYS 6 HG2 -0.15 -0.05 0.10 -0.04 1.46 1.32 2ihaA6 LYS 6 HG3 -0.10 0.02 0.06 -0.04 1.46 1.40 2ihaA6 LYS 6 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 2ihaA6 LYS 6 HD3 -0.04 0.04 -0.13 -0.04 1.68 1.51 2ihaA6 LYS 6 HE2 -0.02 0.04 0.01 -0.04 2.99 2.99 2ihaA6 LYS 6 HE3 -0.03 0.04 0.06 -0.04 2.99 3.02 2ihaA6 LEU 7 H 0.07 0.30 -0.21 -0.55 8.37 7.99 2ihaA6 LEU 7 HA 0.03 0.23 0.79 -0.75 4.35 4.65 2ihaA6 LEU 7 HB2 0.05 -0.02 -0.31 -0.04 1.64 1.32 2ihaA6 LEU 7 HB3 0.26 -0.03 -0.09 -0.04 1.64 1.74 2ihaA6 LEU 7 HG 0.08 0.01 -0.01 -0.04 1.64 1.68 2ihaA6 LEU 7 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 2ihaA6 LEU 7 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 2ihaA6 CYS 8 H 0.09 0.14 0.11 -0.55 8.50 8.29 2ihaA6 CYS 8 HA 0.04 0.10 0.24 -0.75 4.58 4.22 2ihaA6 CYS 8 HB2 0.10 -0.06 0.06 -0.04 2.97 3.03 2ihaA6 CYS 8 HB3 0.05 0.01 0.03 -0.04 2.97 3.02 2ihaA6 HIS 9 H 0.12 0.08 -0.29 -0.55 8.41 7.78 2ihaA6 HIS 9 HA 0.01 0.15 -2.16 -0.75 4.63 1.88 2ihaA6 HIS 9 HB2 0.01 0.03 0.03 -0.04 3.26 3.29 2ihaA6 HIS 9 HB3 0.01 0.05 0.12 -0.04 3.20 3.34 2ihaA6 HIS 9 HD2 0.00 0.02 0.09 -0.04 6.97 7.04 2ihaA6 HIS 9 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 2ihaA6 CYS 11 H -0.79 0.06 0.04 -0.55 8.50 7.27 2ihaA6 CYS 11 HA -0.15 0.16 0.16 -0.75 4.58 4.00 2ihaA6 CYS 11 HB2 -0.35 -0.11 -0.18 -0.04 2.97 2.29 2ihaA6 CYS 11 HB3 -0.28 0.01 0.01 -0.04 2.97 2.67