============================================================================= 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 2.784 6.221 -0.306 -99.200 -91.000 TYR 11 0.840 -1.793 -2.937 7.193 -99.200 -91.000 TYR 12 0.840 4.601 -1.286 -1.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A18 GLY 1 HA2 -0.01 -0.06 0.22 -0.51 4.01 3.65 1b45A18 GLY 1 HA3 -0.01 -0.05 0.12 -0.51 4.01 3.56 1b45A18 ARG 2 H -0.02 0.58 0.27 -0.55 8.46 8.74 1b45A18 ARG 2 HA -0.05 0.13 0.50 -0.75 4.34 4.17 1b45A18 ARG 2 HB2 -0.06 -0.04 -0.11 -0.04 1.90 1.64 1b45A18 ARG 2 HB3 -0.10 -0.09 -0.11 -0.04 1.80 1.46 1b45A18 ARG 2 HG2 -0.04 0.03 0.08 -0.04 1.67 1.70 1b45A18 ARG 2 HG3 -0.03 0.07 -0.35 -0.04 1.67 1.32 1b45A18 ARG 2 HD2 -0.03 -0.07 -0.09 -0.04 3.22 2.99 1b45A18 ARG 2 HD3 -0.04 0.19 -0.08 -0.04 3.22 3.24 1b45A18 CYS 3 H -0.14 0.25 0.18 -0.55 8.50 8.24 1b45A18 CYS 3 HA -0.22 0.14 0.89 -0.75 4.58 4.63 1b45A18 CYS 3 HB2 -0.09 0.04 0.04 -0.04 2.97 2.92 1b45A18 CYS 3 HB3 -0.14 0.20 0.30 -0.04 2.97 3.29 1b45A18 CYS 4 H -0.32 0.22 0.12 -0.55 8.50 7.97 1b45A18 CYS 4 HA -1.33 0.11 0.82 -0.75 4.58 3.42 1b45A18 CYS 4 HB2 -0.12 0.05 -0.01 -0.04 2.97 2.84 1b45A18 CYS 4 HB3 -0.25 0.04 0.13 -0.04 2.97 2.85 1b45A18 HIS 5 H -0.53 0.26 0.13 -0.55 8.41 7.73 1b45A18 HIS 5 HA 0.13 0.25 0.83 -0.75 4.63 5.09 1b45A18 HIS 5 HB2 0.04 0.10 0.03 -0.04 3.26 3.39 1b45A18 HIS 5 HB3 0.03 0.03 -0.04 -0.04 3.20 3.17 1b45A18 HIS 5 HD2 0.04 0.07 -0.48 -0.04 6.97 6.56 1b45A18 HIS 5 HE1 -0.01 0.08 0.05 -0.04 7.75 7.82 1b45A18 PRO 6 HA 0.13 0.12 0.31 -0.51 4.44 4.49 1b45A18 PRO 6 HB2 0.06 0.04 0.09 -0.04 2.28 2.43 1b45A18 PRO 6 HB3 0.06 0.04 0.06 -0.04 2.02 2.13 1b45A18 PRO 6 HG2 0.10 0.03 0.14 -0.04 2.03 2.26 1b45A18 PRO 6 HG3 0.07 0.05 0.09 -0.04 2.03 2.20 1b45A18 PRO 6 HD2 0.18 0.09 0.19 -0.04 3.68 4.10 1b45A18 PRO 6 HD3 0.15 0.17 0.14 -0.04 3.65 4.08 1b45A18 ALA 7 H 0.10 0.31 0.17 -0.55 8.40 8.43 1b45A18 ALA 7 HA 0.10 0.10 0.43 -0.75 4.34 4.21 1b45A18 ALA 7 HB3 0.18 -0.00 -0.03 -0.04 1.41 1.52 1b45A18 CYS 8 H -0.01 0.21 0.14 -0.55 8.50 8.29 1b45A18 CYS 8 HA 0.09 0.11 0.64 -0.75 4.58 4.66 1b45A18 CYS 8 HB2 0.00 -0.04 -0.03 -0.04 2.97 2.86 1b45A18 CYS 8 HB3 0.11 0.12 -0.45 -0.04 2.97 2.71 1b45A18 GLY 9 H 0.05 0.17 0.20 -0.55 8.43 8.30 1b45A18 GLY 9 HA2 0.01 0.15 0.77 -0.51 4.01 4.43 1b45A18 GLY 9 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 1b45A18 LYS 10 H -0.04 0.10 0.19 -0.55 8.42 8.12 1b45A18 LYS 10 HA -0.11 0.17 0.86 -0.75 4.32 4.48 1b45A18 LYS 10 HB2 -0.49 0.02 0.09 -0.04 1.87 1.45 1b45A18 LYS 10 HB3 -0.18 0.04 0.10 -0.04 1.79 1.71 1b45A18 LYS 10 HG2 -0.10 -0.07 0.15 -0.04 1.46 1.40 1b45A18 LYS 10 HG3 -0.35 0.03 -0.04 -0.04 1.46 1.07 1b45A18 LYS 10 HD2 -0.10 0.01 0.03 -0.04 1.69 1.58 1b45A18 LYS 10 HD3 -0.07 0.01 0.02 -0.04 1.68 1.61 1b45A18 LYS 10 HE2 -0.24 0.00 0.01 -0.04 2.99 2.72 1b45A18 LYS 10 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 1b45A18 TYR 11 H -0.19 0.19 0.08 -0.55 8.29 7.82 1b45A18 TYR 11 HA 0.00 0.06 0.21 -0.75 4.56 4.08 1b45A18 TYR 11 HB2 -0.01 0.11 0.24 -0.04 3.06 3.36 1b45A18 TYR 11 HB3 -0.02 -0.00 0.19 -0.04 2.98 3.10 1b45A18 TYR 11 HD2 0.00 0.05 -0.05 -0.04 7.15 7.11 1b45A18 TYR 11 HE2 0.00 0.01 -0.03 -0.04 6.85 6.80 1b45A18 TYR 12 H 0.13 0.13 -0.47 -0.55 8.29 7.53 1b45A18 TYR 12 HA -0.03 0.19 0.62 -0.75 4.56 4.59 1b45A18 TYR 12 HB2 -0.03 0.25 -0.07 -0.04 3.06 3.17 1b45A18 TYR 12 HB3 -0.02 -0.04 0.14 -0.04 2.98 3.01 1b45A18 TYR 12 HD2 -0.04 0.10 -0.06 -0.04 7.15 7.12 1b45A18 TYR 12 HE2 -0.02 -0.02 -0.32 -0.04 6.85 6.45 1b45A18 SER 13 H -0.31 0.74 0.39 -0.55 8.46 8.74 1b45A18 SER 13 HA -0.01 0.10 -0.11 -0.75 4.49 3.73 1b45A18 SER 13 HB2 -0.06 0.00 0.13 -0.04 3.95 3.99 1b45A18 SER 13 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1b45A18 CYS 14 H -0.38 0.14 -0.41 -0.55 8.50 7.30 1b45A18 CYS 14 HA -0.04 0.21 0.63 -0.75 4.58 4.62 1b45A18 CYS 14 HB2 -0.18 0.02 0.02 -0.04 2.97 2.79 1b45A18 CYS 14 HB3 0.01 0.02 0.04 -0.04 2.97 3.00