============================================================================= 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 20.949 5.408 -0.153 -99.200 -91.000 HIS 9 0.900 12.635 14.531 6.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ihaA9 VAL 1 HA -0.23 -0.17 0.15 -0.75 4.13 3.13 2ihaA9 VAL 1 HB -0.26 0.01 0.00 -0.04 2.12 1.82 2ihaA9 VAL 1 HG13 -0.11 0.02 -0.02 -0.04 0.97 0.82 2ihaA9 VAL 1 HG23 -0.02 -0.04 -0.19 -0.04 0.95 0.66 2ihaA9 CYS 2 H 0.01 0.04 0.01 -0.55 8.50 8.01 2ihaA9 CYS 2 HA -0.00 0.13 0.44 -0.75 4.58 4.40 2ihaA9 CYS 2 HB2 0.02 0.05 0.04 -0.04 2.97 3.03 2ihaA9 CYS 2 HB3 0.03 0.07 0.09 -0.04 2.97 3.12 2ihaA9 CYS 3 H 0.03 -0.00 -0.03 -0.55 8.50 7.95 2ihaA9 CYS 3 HA 0.02 0.10 0.22 -0.75 4.58 4.17 2ihaA9 CYS 3 HB2 0.05 0.03 0.06 -0.04 2.97 3.06 2ihaA9 CYS 3 HB3 0.04 0.01 0.09 -0.04 2.97 3.07 2ihaA9 GLY 4 H 0.04 0.09 -0.07 -0.55 8.43 7.94 2ihaA9 GLY 4 HA2 0.01 0.10 0.32 -0.51 4.01 3.92 2ihaA9 GLY 4 HA3 0.04 0.15 0.50 -0.51 4.01 4.19 2ihaA9 TYR 5 H 0.14 0.11 -0.01 -0.55 8.29 7.98 2ihaA9 TYR 5 HA 0.00 0.13 0.67 -0.75 4.56 4.60 2ihaA9 TYR 5 HB2 0.00 0.07 0.12 -0.04 3.06 3.21 2ihaA9 TYR 5 HB3 0.00 -0.03 0.11 -0.04 2.98 3.02 2ihaA9 TYR 5 HD2 0.00 -0.04 -0.04 -0.04 7.15 7.03 2ihaA9 TYR 5 HE2 0.00 0.04 -0.01 -0.04 6.85 6.84 2ihaA9 LYS 6 H -0.58 0.19 0.13 -0.55 8.42 7.61 2ihaA9 LYS 6 HA -0.06 0.11 0.07 -0.75 4.32 3.69 2ihaA9 LYS 6 HB2 -0.20 0.00 0.13 -0.04 1.87 1.76 2ihaA9 LYS 6 HB3 -0.09 0.04 0.15 -0.04 1.79 1.86 2ihaA9 LYS 6 HG2 -0.12 0.05 0.06 -0.04 1.46 1.41 2ihaA9 LYS 6 HG3 -0.09 0.01 0.04 -0.04 1.46 1.37 2ihaA9 LYS 6 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 2ihaA9 LYS 6 HD3 -0.05 -0.05 -0.21 -0.04 1.68 1.33 2ihaA9 LYS 6 HE2 -0.04 0.21 0.03 -0.04 2.99 3.15 2ihaA9 LYS 6 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.87 2ihaA9 LEU 7 H 0.02 0.10 -0.43 -0.55 8.37 7.52 2ihaA9 LEU 7 HA 0.03 0.18 0.63 -0.75 4.35 4.44 2ihaA9 LEU 7 HB2 0.21 -0.02 0.01 -0.04 1.64 1.80 2ihaA9 LEU 7 HB3 0.25 -0.03 -0.01 -0.04 1.64 1.82 2ihaA9 LEU 7 HG 0.08 0.04 -0.10 -0.04 1.64 1.61 2ihaA9 LEU 7 HD13 0.06 0.01 0.02 -0.04 0.93 0.99 2ihaA9 LEU 7 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.92 2ihaA9 CYS 8 H 0.09 0.14 -0.05 -0.55 8.50 8.14 2ihaA9 CYS 8 HA 0.07 0.03 0.20 -0.75 4.58 4.13 2ihaA9 CYS 8 HB2 0.07 0.03 0.03 -0.04 2.97 3.05 2ihaA9 CYS 8 HB3 0.08 -0.06 -0.04 -0.04 2.97 2.91 2ihaA9 HIS 9 H 0.13 0.09 -0.36 -0.55 8.41 7.72 2ihaA9 HIS 9 HA 0.01 0.12 -0.41 -0.75 4.63 3.60 2ihaA9 HIS 9 HB2 0.00 -0.07 0.05 -0.04 3.26 3.20 2ihaA9 HIS 9 HB3 -0.00 0.06 0.12 -0.04 3.20 3.33 2ihaA9 HIS 9 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 2ihaA9 HIS 9 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2ihaA9 CYS 11 H -0.05 0.11 0.02 -0.55 8.50 8.03 2ihaA9 CYS 11 HA 0.05 0.08 0.05 -0.75 4.58 4.00 2ihaA9 CYS 11 HB2 0.19 -0.03 -0.18 -0.04 2.97 2.91 2ihaA9 CYS 11 HB3 0.25 0.01 0.03 -0.04 2.97 3.22