============================================================================= 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 3.776 5.751 -1.841 -99.200 -91.000 TYR 11 0.840 1.662 -3.840 7.631 -99.200 -91.000 TYR 12 0.840 4.362 -2.446 -0.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A7 GLY 1 HA2 0.01 -0.03 0.12 -0.51 4.01 3.60 1b45A7 GLY 1 HA3 0.02 -0.07 0.19 -0.51 4.01 3.63 1b45A7 ARG 2 H 0.01 0.10 0.09 -0.55 8.46 8.11 1b45A7 ARG 2 HA 0.01 0.13 0.77 -0.75 4.34 4.49 1b45A7 ARG 2 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 1b45A7 ARG 2 HB3 -0.01 -0.01 -0.09 -0.04 1.80 1.65 1b45A7 ARG 2 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1b45A7 ARG 2 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.59 1b45A7 ARG 2 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1b45A7 ARG 2 HD3 0.01 0.09 -0.11 -0.04 3.22 3.17 1b45A7 CYS 3 H -0.02 0.31 0.29 -0.55 8.50 8.53 1b45A7 CYS 3 HA -0.20 0.14 0.57 -0.75 4.58 4.35 1b45A7 CYS 3 HB2 0.01 0.16 -0.10 -0.04 2.97 3.00 1b45A7 CYS 3 HB3 0.02 -0.02 0.09 -0.04 2.97 3.02 1b45A7 CYS 4 H -1.05 0.21 -0.06 -0.55 8.50 7.05 1b45A7 CYS 4 HA -0.46 0.04 0.51 -0.75 4.58 3.91 1b45A7 CYS 4 HB2 -0.17 0.03 -0.20 -0.04 2.97 2.59 1b45A7 CYS 4 HB3 -0.19 0.03 0.11 -0.04 2.97 2.88 1b45A7 HIS 5 H -0.29 0.53 0.23 -0.55 8.41 8.34 1b45A7 HIS 5 HA -0.14 0.26 0.58 -0.75 4.63 4.57 1b45A7 HIS 5 HB2 -0.01 -0.23 0.01 -0.04 3.26 3.00 1b45A7 HIS 5 HB3 -0.04 0.12 0.17 -0.04 3.20 3.42 1b45A7 HIS 5 HD2 0.02 0.03 -0.05 -0.04 6.97 6.92 1b45A7 HIS 5 HE1 -0.02 0.08 -0.06 -0.04 7.75 7.71 1b45A7 PRO 6 HA 0.19 0.35 0.53 -0.51 4.44 5.00 1b45A7 PRO 6 HB2 0.06 0.02 0.02 -0.04 2.28 2.35 1b45A7 PRO 6 HB3 0.08 0.08 0.15 -0.04 2.02 2.28 1b45A7 PRO 6 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 1b45A7 PRO 6 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 1b45A7 PRO 6 HD2 0.05 0.12 0.22 -0.04 3.68 4.04 1b45A7 PRO 6 HD3 -0.03 0.17 0.12 -0.04 3.65 3.87 1b45A7 ALA 7 H 0.16 0.05 -0.50 -0.55 8.40 7.57 1b45A7 ALA 7 HA 0.08 0.13 0.47 -0.75 4.34 4.28 1b45A7 ALA 7 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 1b45A7 CYS 8 H 0.17 0.26 -0.42 -0.55 8.50 7.96 1b45A7 CYS 8 HA 0.14 0.22 0.69 -0.75 4.58 4.87 1b45A7 CYS 8 HB2 0.19 -0.03 -0.10 -0.04 2.97 2.98 1b45A7 CYS 8 HB3 0.15 0.18 -0.14 -0.04 2.97 3.12 1b45A7 GLY 9 H 0.13 0.46 -0.52 -0.55 8.43 7.95 1b45A7 GLY 9 HA2 0.06 0.13 0.32 -0.51 4.01 4.01 1b45A7 GLY 9 HA3 0.09 0.03 0.38 -0.51 4.01 3.99 1b45A7 LYS 10 H -0.67 0.21 0.08 -0.55 8.42 7.49 1b45A7 LYS 10 HA -0.65 0.12 0.66 -0.75 4.32 3.69 1b45A7 LYS 10 HB2 -0.28 -0.00 0.02 -0.04 1.87 1.57 1b45A7 LYS 10 HB3 -0.54 0.01 0.16 -0.04 1.79 1.38 1b45A7 LYS 10 HG2 -0.24 -0.01 0.07 -0.04 1.46 1.24 1b45A7 LYS 10 HG3 -0.40 0.02 0.15 -0.04 1.46 1.20 1b45A7 LYS 10 HD2 -0.94 -0.01 0.03 -0.04 1.69 0.73 1b45A7 LYS 10 HD3 -0.21 0.00 0.04 -0.04 1.68 1.47 1b45A7 LYS 10 HE2 -0.24 0.02 0.01 -0.04 2.99 2.73 1b45A7 LYS 10 HE3 -0.11 0.00 -0.01 -0.04 2.99 2.83 1b45A7 TYR 11 H -0.20 0.50 -0.25 -0.55 8.29 7.79 1b45A7 TYR 11 HA -0.14 0.17 0.70 -0.75 4.56 4.54 1b45A7 TYR 11 HB2 -0.02 0.11 0.16 -0.04 3.06 3.28 1b45A7 TYR 11 HB3 -0.04 -0.02 0.19 -0.04 2.98 3.08 1b45A7 TYR 11 HD2 -0.04 0.10 0.01 -0.04 7.15 7.18 1b45A7 TYR 11 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.76 1b45A7 TYR 12 H -0.52 0.05 -0.23 -0.55 8.29 7.05 1b45A7 TYR 12 HA -0.01 0.18 0.72 -0.75 4.56 4.69 1b45A7 TYR 12 HB2 -0.10 0.03 -0.18 -0.04 3.06 2.77 1b45A7 TYR 12 HB3 -0.07 -0.00 -0.07 -0.04 2.98 2.80 1b45A7 TYR 12 HD2 -0.05 0.01 -0.26 -0.04 7.15 6.82 1b45A7 TYR 12 HE2 -0.04 0.07 -0.06 -0.04 6.85 6.77 1b45A7 SER 13 H 0.13 0.53 0.29 -0.55 8.46 8.86 1b45A7 SER 13 HA 0.07 0.21 0.69 -0.75 4.49 4.70 1b45A7 SER 13 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 1b45A7 SER 13 HB3 0.04 0.08 -0.04 -0.04 3.93 3.97 1b45A7 CYS 14 H 0.19 0.12 0.01 -0.55 8.50 8.27 1b45A7 CYS 14 HA 0.02 0.18 0.58 -0.75 4.58 4.61 1b45A7 CYS 14 HB2 -0.02 0.02 0.07 -0.04 2.97 3.00 1b45A7 CYS 14 HB3 -0.05 0.01 0.04 -0.04 2.97 2.93