============================================================================= 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 2.111 6.187 -0.986 -99.200 -91.000 TYR 11 0.840 -0.763 -1.691 7.487 -99.200 -91.000 TYR 12 0.840 4.600 -1.975 -2.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A17 GLY 1 HA2 0.01 -0.07 0.22 -0.51 4.01 3.66 1b45A17 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.59 1b45A17 ARG 2 H -0.01 0.68 0.31 -0.55 8.46 8.88 1b45A17 ARG 2 HA -0.04 0.13 0.39 -0.75 4.34 4.07 1b45A17 ARG 2 HB2 -0.09 -0.07 -0.17 -0.04 1.90 1.53 1b45A17 ARG 2 HB3 -0.09 -0.06 0.04 -0.04 1.80 1.65 1b45A17 ARG 2 HG2 -0.04 0.12 0.05 -0.04 1.67 1.76 1b45A17 ARG 2 HG3 -0.04 0.00 -0.39 -0.04 1.67 1.20 1b45A17 ARG 2 HD2 -0.07 0.06 -0.05 -0.04 3.22 3.11 1b45A17 ARG 2 HD3 -0.05 0.00 -0.06 -0.04 3.22 3.08 1b45A17 CYS 3 H -0.09 0.29 0.10 -0.55 8.50 8.26 1b45A17 CYS 3 HA -0.18 0.16 0.89 -0.75 4.58 4.69 1b45A17 CYS 3 HB2 0.01 0.04 -0.02 -0.04 2.97 2.96 1b45A17 CYS 3 HB3 0.03 0.17 0.06 -0.04 2.97 3.20 1b45A17 CYS 4 H -0.75 0.30 -0.17 -0.55 8.50 7.33 1b45A17 CYS 4 HA -0.12 0.08 0.78 -0.75 4.58 4.56 1b45A17 CYS 4 HB2 -0.14 0.04 0.10 -0.04 2.97 2.92 1b45A17 CYS 4 HB3 -0.08 0.05 0.06 -0.04 2.97 2.95 1b45A17 HIS 5 H 0.13 0.66 0.19 -0.55 8.41 8.84 1b45A17 HIS 5 HA 0.10 0.22 0.48 -0.75 4.63 4.67 1b45A17 HIS 5 HB2 0.06 -0.20 -0.04 -0.04 3.26 3.04 1b45A17 HIS 5 HB3 0.05 0.10 0.14 -0.04 3.20 3.45 1b45A17 HIS 5 HD2 0.05 0.00 -0.11 -0.04 6.97 6.87 1b45A17 HIS 5 HE1 0.02 0.07 -0.02 -0.04 7.75 7.78 1b45A17 PRO 6 HA -0.05 0.16 0.48 -0.51 4.44 4.51 1b45A17 PRO 6 HB2 -0.01 0.06 0.10 -0.04 2.28 2.38 1b45A17 PRO 6 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 1b45A17 PRO 6 HG2 0.04 0.05 0.02 -0.04 2.03 2.10 1b45A17 PRO 6 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 1b45A17 PRO 6 HD2 0.13 0.12 0.23 -0.04 3.68 4.11 1b45A17 PRO 6 HD3 0.07 0.19 0.13 -0.04 3.65 4.00 1b45A17 ALA 7 H 0.16 0.05 -0.52 -0.55 8.40 7.55 1b45A17 ALA 7 HA 0.06 0.16 0.46 -0.75 4.34 4.27 1b45A17 ALA 7 HB3 0.09 0.02 0.00 -0.04 1.41 1.48 1b45A17 CYS 8 H 0.16 0.21 -0.43 -0.55 8.50 7.89 1b45A17 CYS 8 HA 0.19 0.14 0.25 -0.75 4.58 4.40 1b45A17 CYS 8 HB2 0.24 0.10 -0.10 -0.04 2.97 3.17 1b45A17 CYS 8 HB3 0.20 -0.01 -0.34 -0.04 2.97 2.78 1b45A17 GLY 9 H 0.08 0.19 -0.28 -0.55 8.43 7.87 1b45A17 GLY 9 HA2 0.02 0.10 0.31 -0.51 4.01 3.93 1b45A17 GLY 9 HA3 0.03 0.07 0.42 -0.51 4.01 4.03 1b45A17 LYS 10 H -0.15 0.23 0.25 -0.55 8.42 8.20 1b45A17 LYS 10 HA -0.01 0.21 0.76 -0.75 4.32 4.52 1b45A17 LYS 10 HB2 -0.13 0.04 0.19 -0.04 1.87 1.93 1b45A17 LYS 10 HB3 -0.09 -0.00 0.06 -0.04 1.79 1.71 1b45A17 LYS 10 HG2 -0.26 -0.04 0.10 -0.04 1.46 1.22 1b45A17 LYS 10 HG3 -0.54 0.05 -0.07 -0.04 1.46 0.86 1b45A17 LYS 10 HD2 -0.18 0.00 0.01 -0.04 1.69 1.48 1b45A17 LYS 10 HD3 -0.15 0.02 0.02 -0.04 1.68 1.53 1b45A17 LYS 10 HE2 -0.07 0.00 0.02 -0.04 2.99 2.90 1b45A17 LYS 10 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.87 1b45A17 TYR 11 H 0.02 0.40 -0.32 -0.55 8.29 7.84 1b45A17 TYR 11 HA 0.01 0.18 0.71 -0.75 4.56 4.71 1b45A17 TYR 11 HB2 0.04 0.10 0.07 -0.04 3.06 3.22 1b45A17 TYR 11 HB3 0.01 -0.05 0.14 -0.04 2.98 3.03 1b45A17 TYR 11 HD2 0.02 0.10 0.06 -0.04 7.15 7.29 1b45A17 TYR 11 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82 1b45A17 TYR 12 H 0.17 0.10 -0.62 -0.55 8.29 7.39 1b45A17 TYR 12 HA -0.00 0.16 0.47 -0.75 4.56 4.43 1b45A17 TYR 12 HB2 0.01 -0.05 0.03 -0.04 3.06 3.01 1b45A17 TYR 12 HB3 -0.01 0.10 0.13 -0.04 2.98 3.16 1b45A17 TYR 12 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.10 1b45A17 TYR 12 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 1b45A17 SER 13 H -0.30 0.72 0.43 -0.55 8.46 8.77 1b45A17 SER 13 HA -0.14 0.17 0.20 -0.75 4.49 3.96 1b45A17 SER 13 HB2 -0.13 -0.05 0.08 -0.04 3.95 3.81 1b45A17 SER 13 HB3 -0.07 0.02 0.11 -0.04 3.93 3.96 1b45A17 CYS 14 H -1.03 0.12 -0.46 -0.55 8.50 6.58 1b45A17 CYS 14 HA -0.20 0.24 0.63 -0.75 4.58 4.50 1b45A17 CYS 14 HB2 -0.48 -0.04 0.00 -0.04 2.97 2.42 1b45A17 CYS 14 HB3 -0.12 0.03 0.02 -0.04 2.97 2.86