============================================================================= 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 4.497 5.826 0.197 -99.200 -91.000 TYR 11 0.840 2.918 -7.698 5.509 -99.200 -91.000 TYR 12 0.840 4.000 -1.421 -0.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A32 GLY 1 HA2 -0.00 -0.06 0.23 -0.51 4.01 3.67 1b45A32 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 1b45A32 ARG 2 H -0.00 0.66 0.31 -0.55 8.46 8.87 1b45A32 ARG 2 HA 0.02 0.10 0.54 -0.75 4.34 4.25 1b45A32 ARG 2 HB2 0.00 -0.04 -0.12 -0.04 1.90 1.71 1b45A32 ARG 2 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 1b45A32 ARG 2 HG2 0.01 0.04 0.03 -0.04 1.67 1.70 1b45A32 ARG 2 HG3 0.00 0.08 -0.41 -0.04 1.67 1.30 1b45A32 ARG 2 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1b45A32 ARG 2 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 1b45A32 CYS 3 H 0.06 0.23 0.19 -0.55 8.50 8.44 1b45A32 CYS 3 HA -0.04 0.19 0.73 -0.75 4.58 4.70 1b45A32 CYS 3 HB2 0.05 0.10 0.04 -0.04 2.97 3.12 1b45A32 CYS 3 HB3 0.16 -0.11 0.19 -0.04 2.97 3.17 1b45A32 CYS 4 H -0.09 0.25 -0.05 -0.55 8.50 8.06 1b45A32 CYS 4 HA 0.39 0.04 0.62 -0.75 4.58 4.88 1b45A32 CYS 4 HB2 0.03 0.02 0.05 -0.04 2.97 3.03 1b45A32 CYS 4 HB3 0.10 0.05 0.11 -0.04 2.97 3.19 1b45A32 HIS 5 H -0.01 0.55 0.10 -0.55 8.41 8.50 1b45A32 HIS 5 HA -0.10 0.19 0.09 -0.75 4.63 4.06 1b45A32 HIS 5 HB2 -0.11 0.05 0.14 -0.04 3.26 3.30 1b45A32 HIS 5 HB3 -0.05 0.17 0.24 -0.04 3.20 3.51 1b45A32 HIS 5 HD2 -0.04 0.07 -0.01 -0.04 6.97 6.94 1b45A32 HIS 5 HE1 -0.04 0.09 -0.12 -0.04 7.75 7.63 1b45A32 PRO 6 HA -1.27 0.20 0.52 -0.51 4.44 3.37 1b45A32 PRO 6 HB2 -0.18 0.05 0.11 -0.04 2.28 2.22 1b45A32 PRO 6 HB3 -0.24 0.05 0.06 -0.04 2.02 1.85 1b45A32 PRO 6 HG2 -0.16 0.05 -0.04 -0.04 2.03 1.84 1b45A32 PRO 6 HG3 -0.07 0.07 0.02 -0.04 2.03 2.01 1b45A32 PRO 6 HD2 -0.11 0.12 0.17 -0.04 3.68 3.82 1b45A32 PRO 6 HD3 -0.12 0.18 0.05 -0.04 3.65 3.71 1b45A32 ALA 7 H -0.40 0.05 -0.68 -0.55 8.40 6.82 1b45A32 ALA 7 HA -0.21 0.18 0.53 -0.75 4.34 4.08 1b45A32 ALA 7 HB3 -0.61 0.01 0.01 -0.04 1.41 0.78 1b45A32 CYS 8 H -0.11 0.09 -0.25 -0.55 8.50 7.69 1b45A32 CYS 8 HA 0.04 0.11 0.68 -0.75 4.58 4.66 1b45A32 CYS 8 HB2 0.07 0.02 0.18 -0.04 2.97 3.19 1b45A32 CYS 8 HB3 0.09 0.02 0.01 -0.04 2.97 3.05 1b45A32 GLY 9 H -0.05 0.69 0.15 -0.55 8.43 8.67 1b45A32 GLY 9 HA2 -0.00 0.09 0.32 -0.51 4.01 3.91 1b45A32 GLY 9 HA3 0.08 0.09 0.31 -0.51 4.01 3.97 1b45A32 LYS 10 H -0.04 0.17 0.11 -0.55 8.42 8.11 1b45A32 LYS 10 HA 0.06 0.16 0.69 -0.75 4.32 4.47 1b45A32 LYS 10 HB2 -0.33 0.00 0.10 -0.04 1.87 1.61 1b45A32 LYS 10 HB3 -0.17 0.01 0.18 -0.04 1.79 1.77 1b45A32 LYS 10 HG2 -0.07 -0.04 -0.01 -0.04 1.46 1.29 1b45A32 LYS 10 HG3 -0.09 0.00 0.02 -0.04 1.46 1.35 1b45A32 LYS 10 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.56 1b45A32 LYS 10 HD3 -0.08 0.14 -0.19 -0.04 1.68 1.51 1b45A32 LYS 10 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.86 1b45A32 LYS 10 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1b45A32 TYR 11 H 0.22 0.67 -0.49 -0.55 8.29 8.13 1b45A32 TYR 11 HA 0.02 0.12 0.56 -0.75 4.56 4.51 1b45A32 TYR 11 HB2 0.05 -0.04 0.05 -0.04 3.06 3.08 1b45A32 TYR 11 HB3 0.02 0.04 0.05 -0.04 2.98 3.05 1b45A32 TYR 11 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 1b45A32 TYR 11 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.81 1b45A32 TYR 12 H -0.08 0.67 0.24 -0.55 8.29 8.57 1b45A32 TYR 12 HA 0.06 0.10 0.34 -0.75 4.56 4.31 1b45A32 TYR 12 HB2 0.05 -0.04 0.15 -0.04 3.06 3.18 1b45A32 TYR 12 HB3 0.06 0.15 0.03 -0.04 2.98 3.17 1b45A32 TYR 12 HD2 0.02 0.01 -0.39 -0.04 7.15 6.75 1b45A32 TYR 12 HE2 0.00 0.07 -0.18 -0.04 6.85 6.70 1b45A32 SER 13 H 0.15 0.61 0.32 -0.55 8.46 9.00 1b45A32 SER 13 HA -0.06 0.14 0.20 -0.75 4.49 4.01 1b45A32 SER 13 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 1b45A32 SER 13 HB3 0.00 0.06 0.17 -0.04 3.93 4.12 1b45A32 CYS 14 H -0.52 0.05 -0.42 -0.55 8.50 7.06 1b45A32 CYS 14 HA -0.11 0.21 0.40 -0.75 4.58 4.32 1b45A32 CYS 14 HB2 0.20 -0.09 -0.00 -0.04 2.97 3.04 1b45A32 CYS 14 HB3 0.04 0.03 0.04 -0.04 2.97 3.04