============================================================================= 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 19.585 4.545 -0.622 -99.200 -91.000 HIS 9 0.900 12.741 15.166 3.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ihaA1 VAL 1 HA 0.07 -0.12 0.06 -0.75 4.13 3.38 2ihaA1 VAL 1 HB -0.05 0.03 -0.04 -0.04 2.12 2.02 2ihaA1 VAL 1 HG13 -0.05 0.02 0.02 -0.04 0.97 0.92 2ihaA1 VAL 1 HG23 0.02 -0.12 -0.17 -0.04 0.95 0.64 2ihaA1 CYS 2 H 0.33 0.16 -0.12 -0.55 8.50 8.33 2ihaA1 CYS 2 HA 0.08 0.16 0.45 -0.75 4.58 4.51 2ihaA1 CYS 2 HB2 0.08 0.03 0.16 -0.04 2.97 3.19 2ihaA1 CYS 2 HB3 0.21 0.02 0.04 -0.04 2.97 3.20 2ihaA1 CYS 3 H 0.06 0.27 -0.56 -0.55 8.50 7.72 2ihaA1 CYS 3 HA 0.04 0.17 0.63 -0.75 4.58 4.67 2ihaA1 CYS 3 HB2 0.06 0.01 0.04 -0.04 2.97 3.03 2ihaA1 CYS 3 HB3 0.06 0.13 -0.22 -0.04 2.97 2.90 2ihaA1 GLY 4 H 0.05 0.07 -0.05 -0.55 8.43 7.96 2ihaA1 GLY 4 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 2ihaA1 GLY 4 HA3 0.05 0.19 0.67 -0.51 4.01 4.41 2ihaA1 TYR 5 H 0.16 0.13 -0.16 -0.55 8.29 7.86 2ihaA1 TYR 5 HA 0.00 0.10 0.54 -0.75 4.56 4.45 2ihaA1 TYR 5 HB2 0.01 0.07 0.06 -0.04 3.06 3.15 2ihaA1 TYR 5 HB3 0.01 -0.03 0.05 -0.04 2.98 2.97 2ihaA1 TYR 5 HD2 0.01 -0.04 -0.11 -0.04 7.15 6.96 2ihaA1 TYR 5 HE2 0.01 0.03 -0.08 -0.04 6.85 6.76 2ihaA1 LYS 6 H -0.51 0.19 0.13 -0.55 8.42 7.67 2ihaA1 LYS 6 HA -0.10 0.10 0.14 -0.75 4.32 3.70 2ihaA1 LYS 6 HB2 -0.24 -0.00 0.21 -0.04 1.87 1.80 2ihaA1 LYS 6 HB3 -0.12 0.04 0.13 -0.04 1.79 1.80 2ihaA1 LYS 6 HG2 -0.14 -0.00 0.12 -0.04 1.46 1.39 2ihaA1 LYS 6 HG3 -0.10 0.01 0.07 -0.04 1.46 1.39 2ihaA1 LYS 6 HD2 -0.06 -0.00 -0.00 -0.04 1.69 1.58 2ihaA1 LYS 6 HD3 -0.07 -0.01 -0.11 -0.04 1.68 1.45 2ihaA1 LYS 6 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 2ihaA1 LYS 6 HE3 -0.04 0.17 0.07 -0.04 2.99 3.15 2ihaA1 LEU 7 H -0.01 0.46 0.33 -0.55 8.37 8.60 2ihaA1 LEU 7 HA 0.02 0.17 0.65 -0.75 4.35 4.43 2ihaA1 LEU 7 HB2 0.05 0.04 -0.37 -0.04 1.64 1.33 2ihaA1 LEU 7 HB3 0.26 -0.03 -0.15 -0.04 1.64 1.67 2ihaA1 LEU 7 HG 0.09 0.01 -0.06 -0.04 1.64 1.63 2ihaA1 LEU 7 HD13 0.05 0.01 0.06 -0.04 0.93 1.01 2ihaA1 LEU 7 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 2ihaA1 CYS 8 H 0.10 0.11 0.15 -0.55 8.50 8.31 2ihaA1 CYS 8 HA 0.08 0.08 0.16 -0.75 4.58 4.14 2ihaA1 CYS 8 HB2 0.12 -0.09 -0.02 -0.04 2.97 2.94 2ihaA1 CYS 8 HB3 0.10 0.04 -0.05 -0.04 2.97 3.03 2ihaA1 HIS 9 H 0.14 0.18 -0.58 -0.55 8.41 7.60 2ihaA1 HIS 9 HA 0.01 0.23 -1.42 -0.75 4.63 2.70 2ihaA1 HIS 9 HB2 0.00 0.01 -0.00 -0.04 3.26 3.23 2ihaA1 HIS 9 HB3 0.00 0.02 0.14 -0.04 3.20 3.32 2ihaA1 HIS 9 HD2 0.00 -0.00 0.05 -0.04 6.97 6.97 2ihaA1 HIS 9 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 2ihaA1 CYS 11 H -0.45 0.08 0.06 -0.55 8.50 7.64 2ihaA1 CYS 11 HA -0.10 0.15 0.18 -0.75 4.58 4.07 2ihaA1 CYS 11 HB2 -0.34 -0.05 0.01 -0.04 2.97 2.55 2ihaA1 CYS 11 HB3 -0.23 -0.03 0.06 -0.04 2.97 2.73