============================================================================= 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 19.356 4.048 1.175 -99.200 -91.000 HIS 9 0.900 13.708 15.125 6.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ihaA12 VAL 1 HA 0.15 -0.15 0.11 -0.75 4.13 3.48 2ihaA12 VAL 1 HB -0.03 0.01 -0.00 -0.04 2.12 2.06 2ihaA12 VAL 1 HG13 -0.04 0.03 -0.01 -0.04 0.97 0.91 2ihaA12 VAL 1 HG23 0.03 -0.08 -0.13 -0.04 0.95 0.73 2ihaA12 CYS 2 H 0.10 0.07 -0.02 -0.55 8.50 8.10 2ihaA12 CYS 2 HA 0.03 0.17 0.43 -0.75 4.58 4.46 2ihaA12 CYS 2 HB2 0.03 0.05 0.03 -0.04 2.97 3.04 2ihaA12 CYS 2 HB3 0.05 0.05 0.07 -0.04 2.97 3.10 2ihaA12 CYS 3 H 0.04 0.02 -0.02 -0.55 8.50 8.00 2ihaA12 CYS 3 HA 0.04 0.15 0.52 -0.75 4.58 4.53 2ihaA12 CYS 3 HB2 0.05 0.04 0.08 -0.04 2.97 3.11 2ihaA12 CYS 3 HB3 0.04 0.02 0.08 -0.04 2.97 3.07 2ihaA12 GLY 4 H 0.04 0.04 -0.47 -0.55 8.43 7.49 2ihaA12 GLY 4 HA2 0.02 0.12 0.25 -0.51 4.01 3.89 2ihaA12 GLY 4 HA3 0.05 0.16 0.62 -0.51 4.01 4.33 2ihaA12 TYR 5 H 0.14 0.14 -0.30 -0.55 8.29 7.72 2ihaA12 TYR 5 HA 0.01 0.11 0.50 -0.75 4.56 4.42 2ihaA12 TYR 5 HB2 0.01 0.07 0.03 -0.04 3.06 3.13 2ihaA12 TYR 5 HB3 0.01 -0.03 -0.04 -0.04 2.98 2.87 2ihaA12 TYR 5 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.98 2ihaA12 TYR 5 HE2 0.00 0.03 -0.07 -0.04 6.85 6.78 2ihaA12 LYS 6 H -1.01 0.18 0.08 -0.55 8.42 7.11 2ihaA12 LYS 6 HA -0.20 0.08 0.38 -0.75 4.32 3.83 2ihaA12 LYS 6 HB2 -0.39 0.01 0.21 -0.04 1.87 1.66 2ihaA12 LYS 6 HB3 -0.18 0.05 0.10 -0.04 1.79 1.72 2ihaA12 LYS 6 HG2 -0.21 -0.01 0.08 -0.04 1.46 1.28 2ihaA12 LYS 6 HG3 -0.13 0.02 0.05 -0.04 1.46 1.36 2ihaA12 LYS 6 HD2 -0.08 0.01 0.00 -0.04 1.69 1.58 2ihaA12 LYS 6 HD3 -0.10 -0.00 -0.02 -0.04 1.68 1.52 2ihaA12 LYS 6 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.86 2ihaA12 LYS 6 HE3 -0.11 -0.06 -0.31 -0.04 2.99 2.47 2ihaA12 LEU 7 H -0.11 0.42 0.27 -0.55 8.37 8.40 2ihaA12 LEU 7 HA -0.01 0.15 0.50 -0.75 4.35 4.23 2ihaA12 LEU 7 HB2 0.19 0.02 -0.41 -0.04 1.64 1.39 2ihaA12 LEU 7 HB3 0.15 -0.03 -0.14 -0.04 1.64 1.59 2ihaA12 LEU 7 HG 0.06 0.00 0.04 -0.04 1.64 1.70 2ihaA12 LEU 7 HD13 0.11 0.01 0.06 -0.04 0.93 1.07 2ihaA12 LEU 7 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 2ihaA12 CYS 8 H 0.02 0.09 0.16 -0.55 8.50 8.23 2ihaA12 CYS 8 HA 0.03 0.15 0.38 -0.75 4.58 4.38 2ihaA12 CYS 8 HB2 0.05 -0.03 0.06 -0.04 2.97 3.01 2ihaA12 CYS 8 HB3 0.04 -0.04 0.04 -0.04 2.97 2.97 2ihaA12 HIS 9 H 0.09 0.07 -0.19 -0.55 8.41 7.84 2ihaA12 HIS 9 HA -0.01 0.15 -1.96 -0.75 4.63 2.07 2ihaA12 HIS 9 HB2 -0.02 -0.04 -0.01 -0.04 3.26 3.16 2ihaA12 HIS 9 HB3 -0.02 0.03 0.08 -0.04 3.20 3.25 2ihaA12 HIS 9 HD2 -0.01 -0.00 0.07 -0.04 6.97 6.98 2ihaA12 HIS 9 HE1 -0.00 0.01 0.04 -0.04 7.75 7.75 2ihaA12 CYS 11 H -0.35 0.06 0.05 -0.55 8.50 7.71 2ihaA12 CYS 11 HA -0.04 0.17 0.15 -0.75 4.58 4.11 2ihaA12 CYS 11 HB2 0.06 -0.12 -0.01 -0.04 2.97 2.87 2ihaA12 CYS 11 HB3 0.01 0.03 0.04 -0.04 2.97 3.01