============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 5 0.900 2.966 5.283 0.835 -99.200 -91.000 TYR 11 0.840 -1.204 -2.278 7.432 -99.200 -91.000 TYR 12 0.840 4.869 -1.809 -1.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A20 GLY 1 HA2 0.01 -0.04 0.13 -0.51 4.01 3.60 1b45A20 GLY 1 HA3 0.01 -0.06 0.17 -0.51 4.01 3.63 1b45A20 ARG 2 H 0.01 0.63 0.25 -0.55 8.46 8.80 1b45A20 ARG 2 HA -0.02 0.16 0.47 -0.75 4.34 4.19 1b45A20 ARG 2 HB2 -0.02 -0.08 -0.14 -0.04 1.90 1.62 1b45A20 ARG 2 HB3 -0.06 0.04 -0.12 -0.04 1.80 1.63 1b45A20 ARG 2 HG2 -0.03 0.11 0.00 -0.04 1.67 1.72 1b45A20 ARG 2 HG3 -0.01 -0.07 -0.42 -0.04 1.67 1.13 1b45A20 ARG 2 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 1b45A20 ARG 2 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.02 1b45A20 CYS 3 H -0.04 0.26 0.05 -0.55 8.50 8.22 1b45A20 CYS 3 HA -0.08 0.16 0.84 -0.75 4.58 4.74 1b45A20 CYS 3 HB2 0.04 0.09 0.01 -0.04 2.97 3.06 1b45A20 CYS 3 HB3 0.03 -0.01 -0.02 -0.04 2.97 2.93 1b45A20 CYS 4 H -0.18 0.30 -0.08 -0.55 8.50 7.99 1b45A20 CYS 4 HA -0.04 0.07 0.49 -0.75 4.58 4.34 1b45A20 CYS 4 HB2 -0.01 -0.01 -0.30 -0.04 2.97 2.61 1b45A20 CYS 4 HB3 0.06 0.03 0.09 -0.04 2.97 3.12 1b45A20 HIS 5 H -0.09 0.61 -0.02 -0.55 8.41 8.36 1b45A20 HIS 5 HA 0.10 0.17 0.46 -0.75 4.63 4.60 1b45A20 HIS 5 HB2 0.03 -0.05 0.01 -0.04 3.26 3.21 1b45A20 HIS 5 HB3 0.05 0.15 0.02 -0.04 3.20 3.38 1b45A20 HIS 5 HD2 0.05 0.10 -0.25 -0.04 6.97 6.82 1b45A20 HIS 5 HE1 0.06 0.06 -0.06 -0.04 7.75 7.77 1b45A20 PRO 6 HA -0.57 0.12 0.43 -0.51 4.44 3.91 1b45A20 PRO 6 HB2 -0.13 0.05 0.01 -0.04 2.28 2.16 1b45A20 PRO 6 HB3 -0.20 0.06 0.08 -0.04 2.02 1.92 1b45A20 PRO 6 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1b45A20 PRO 6 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1b45A20 PRO 6 HD2 0.10 0.13 0.22 -0.04 3.68 4.09 1b45A20 PRO 6 HD3 0.06 0.19 0.12 -0.04 3.65 3.97 1b45A20 ALA 7 H 0.12 0.12 -0.29 -0.55 8.40 7.80 1b45A20 ALA 7 HA 0.02 0.15 0.58 -0.75 4.34 4.33 1b45A20 ALA 7 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1b45A20 CYS 8 H 0.02 0.38 -0.68 -0.55 8.50 7.68 1b45A20 CYS 8 HA 0.25 0.16 0.75 -0.75 4.58 4.98 1b45A20 CYS 8 HB2 -0.18 0.03 -0.10 -0.04 2.97 2.67 1b45A20 CYS 8 HB3 0.05 0.03 0.17 -0.04 2.97 3.18 1b45A20 GLY 9 H 0.02 0.65 0.36 -0.55 8.43 8.91 1b45A20 GLY 9 HA2 -0.04 0.10 0.40 -0.51 4.01 3.96 1b45A20 GLY 9 HA3 0.00 0.13 0.35 -0.51 4.01 3.98 1b45A20 LYS 10 H -0.36 0.24 0.11 -0.55 8.42 7.87 1b45A20 LYS 10 HA -0.12 0.13 0.32 -0.75 4.32 3.90 1b45A20 LYS 10 HB2 -0.20 0.06 0.22 -0.04 1.87 1.91 1b45A20 LYS 10 HB3 -0.18 0.01 0.12 -0.04 1.79 1.71 1b45A20 LYS 10 HG2 -0.48 -0.04 0.08 -0.04 1.46 0.97 1b45A20 LYS 10 HG3 -0.92 0.04 -0.10 -0.04 1.46 0.45 1b45A20 LYS 10 HD2 -0.15 0.02 0.04 -0.04 1.69 1.56 1b45A20 LYS 10 HD3 -0.13 0.00 0.04 -0.04 1.68 1.55 1b45A20 LYS 10 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.87 1b45A20 LYS 10 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1b45A20 TYR 11 H -0.12 0.13 -0.88 -0.55 8.29 6.87 1b45A20 TYR 11 HA 0.02 0.24 0.75 -0.75 4.56 4.81 1b45A20 TYR 11 HB2 0.02 -0.02 -0.10 -0.04 3.06 2.92 1b45A20 TYR 11 HB3 0.01 0.04 0.08 -0.04 2.98 3.07 1b45A20 TYR 11 HD2 0.02 0.05 -0.11 -0.04 7.15 7.07 1b45A20 TYR 11 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 1b45A20 TYR 12 H 0.11 0.13 0.01 -0.55 8.29 8.00 1b45A20 TYR 12 HA -0.06 0.11 0.51 -0.75 4.56 4.37 1b45A20 TYR 12 HB2 -0.05 0.09 0.28 -0.04 3.06 3.34 1b45A20 TYR 12 HB3 -0.04 -0.01 0.19 -0.04 2.98 3.08 1b45A20 TYR 12 HD2 -0.07 0.06 0.05 -0.04 7.15 7.15 1b45A20 TYR 12 HE2 -0.03 -0.03 -0.13 -0.04 6.85 6.62 1b45A20 SER 13 H -0.20 0.68 0.41 -0.55 8.46 8.81 1b45A20 SER 13 HA -0.19 0.18 0.75 -0.75 4.49 4.48 1b45A20 SER 13 HB2 -0.07 -0.01 0.21 -0.04 3.95 4.04 1b45A20 SER 13 HB3 -0.04 0.07 0.02 -0.04 3.93 3.94 1b45A20 CYS 14 H -0.91 0.13 -0.10 -0.55 8.50 7.08 1b45A20 CYS 14 HA -0.21 0.23 0.40 -0.75 4.58 4.24 1b45A20 CYS 14 HB2 -0.14 -0.06 0.01 -0.04 2.97 2.74 1b45A20 CYS 14 HB3 -0.08 0.03 0.02 -0.04 2.97 2.90