============================================================================= 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 7 0.840 9.212 -4.579 4.925 -99.200 -91.000 HIS 11 0.900 -4.166 -1.562 3.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA20 VAL 1 HA 0.00 -0.11 0.19 -0.75 4.13 3.46 1ieoA20 VAL 1 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 1ieoA20 VAL 1 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1ieoA20 VAL 1 HG23 0.00 0.02 -0.07 -0.04 0.95 0.87 1ieoA20 GLY 2 H 0.00 0.01 0.05 -0.55 8.43 7.94 1ieoA20 GLY 2 HA2 -0.00 0.07 0.40 -0.51 4.01 3.97 1ieoA20 GLY 2 HA3 -0.00 -0.05 0.39 -0.51 4.01 3.84 1ieoA20 VAL 3 H -0.01 0.03 0.15 -0.55 8.24 7.86 1ieoA20 VAL 3 HA -0.01 0.25 0.54 -0.75 4.13 4.16 1ieoA20 VAL 3 HB -0.02 0.02 0.11 -0.04 2.12 2.20 1ieoA20 VAL 3 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1ieoA20 VAL 3 HG23 -0.04 -0.04 0.07 -0.04 0.95 0.89 1ieoA20 CYS 4 H -0.03 0.44 0.19 -0.55 8.50 8.55 1ieoA20 CYS 4 HA -0.02 0.18 0.61 -0.75 4.58 4.60 1ieoA20 CYS 4 HB2 0.02 0.21 0.11 -0.04 2.97 3.27 1ieoA20 CYS 4 HB3 0.04 -0.36 -0.47 -0.04 2.97 2.14 1ieoA20 CYS 5 H -0.07 0.17 -0.09 -0.55 8.50 7.96 1ieoA20 CYS 5 HA -0.12 0.33 0.92 -0.75 4.58 4.95 1ieoA20 CYS 5 HB2 -0.09 -0.09 0.04 -0.04 2.97 2.79 1ieoA20 CYS 5 HB3 -0.10 0.03 0.18 -0.04 2.97 3.03 1ieoA20 GLY 6 H -0.10 0.39 0.01 -0.55 8.43 8.19 1ieoA20 GLY 6 HA2 -0.32 0.11 0.47 -0.51 4.01 3.75 1ieoA20 GLY 6 HA3 -0.12 -0.08 0.34 -0.51 4.01 3.64 1ieoA20 TYR 7 H 0.01 -0.14 0.12 -0.55 8.29 7.73 1ieoA20 TYR 7 HA -0.01 0.21 0.61 -0.75 4.56 4.62 1ieoA20 TYR 7 HB2 -0.00 -0.09 0.02 -0.04 3.06 2.94 1ieoA20 TYR 7 HB3 -0.01 0.03 0.00 -0.04 2.98 2.97 1ieoA20 TYR 7 HD2 -0.01 -0.05 -0.05 -0.04 7.15 7.00 1ieoA20 TYR 7 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 1ieoA20 LYS 8 H 0.10 -0.13 0.16 -0.55 8.42 8.00 1ieoA20 LYS 8 HA 0.04 0.22 0.74 -0.75 4.32 4.57 1ieoA20 LYS 8 HB2 0.06 -0.12 0.22 -0.04 1.87 1.99 1ieoA20 LYS 8 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 1ieoA20 LYS 8 HG2 0.04 0.02 0.02 -0.04 1.46 1.51 1ieoA20 LYS 8 HG3 0.04 0.07 -0.01 -0.04 1.46 1.53 1ieoA20 LYS 8 HD2 0.04 0.06 -0.05 -0.04 1.69 1.70 1ieoA20 LYS 8 HD3 0.13 -0.12 -0.26 -0.04 1.68 1.39 1ieoA20 LYS 8 HE2 0.06 0.04 0.03 -0.04 2.99 3.09 1ieoA20 LYS 8 HE3 0.09 0.05 0.01 -0.04 2.99 3.10 1ieoA20 LEU 9 H 0.03 -0.01 0.17 -0.55 8.37 8.02 1ieoA20 LEU 9 HA -0.01 0.13 0.54 -0.75 4.35 4.26 1ieoA20 LEU 9 HB2 0.06 -0.04 0.14 -0.04 1.64 1.76 1ieoA20 LEU 9 HB3 0.18 0.01 -0.03 -0.04 1.64 1.76 1ieoA20 LEU 9 HG 0.21 0.05 0.00 -0.04 1.64 1.87 1ieoA20 LEU 9 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 1ieoA20 LEU 9 HD23 0.09 0.01 0.00 -0.04 0.89 0.96 1ieoA20 CYS 10 H -0.77 0.18 0.00 -0.55 8.50 7.36 1ieoA20 CYS 10 HA -0.22 0.08 0.41 -0.75 4.58 4.10 1ieoA20 CYS 10 HB2 -0.21 0.03 0.02 -0.04 2.97 2.77 1ieoA20 CYS 10 HB3 -0.16 0.01 -0.02 -0.04 2.97 2.75 1ieoA20 HIS 11 H -0.13 0.19 -0.42 -0.55 8.41 7.51 1ieoA20 HIS 11 HA -0.01 0.25 0.51 -0.75 4.63 4.62 1ieoA20 HIS 11 HB2 -0.01 -0.09 0.08 -0.04 3.26 3.21 1ieoA20 HIS 11 HB3 -0.00 0.11 0.10 -0.04 3.20 3.36 1ieoA20 HIS 11 HD2 -0.00 0.03 -0.18 -0.04 6.97 6.77 1ieoA20 HIS 11 HE1 -0.00 0.06 -0.03 -0.04 7.75 7.74 1ieoA20 CYS 13 H 0.10 -0.04 -0.02 -0.55 8.50 8.00 1ieoA20 CYS 13 HA 0.09 -0.03 0.00 -0.75 4.58 3.89 1ieoA20 CYS 13 HB2 0.02 0.05 0.01 -0.04 2.97 3.00 1ieoA20 CYS 13 HB3 0.02 -0.02 0.01 -0.04 2.97 2.95