============================================================================= 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 3.826 5.791 0.386 -99.200 -91.000 TYR 11 0.840 -0.923 -1.223 7.726 -99.200 -91.000 TYR 12 0.840 4.830 -1.214 -1.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A2 GLY 1 HA2 -0.02 -0.07 0.17 -0.51 4.01 3.58 1b45A2 GLY 1 HA3 -0.02 -0.06 0.25 -0.51 4.01 3.66 1b45A2 ARG 2 H -0.04 0.64 0.32 -0.55 8.46 8.83 1b45A2 ARG 2 HA -0.04 0.22 0.59 -0.75 4.34 4.34 1b45A2 ARG 2 HB2 -0.04 -0.08 -0.00 -0.04 1.90 1.74 1b45A2 ARG 2 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 1b45A2 ARG 2 HG2 -0.02 -0.02 -0.33 -0.04 1.67 1.26 1b45A2 ARG 2 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.52 1b45A2 ARG 2 HD2 -0.01 -0.19 0.03 -0.04 3.22 3.01 1b45A2 ARG 2 HD3 -0.01 0.22 0.12 -0.04 3.22 3.51 1b45A2 CYS 3 H -0.15 0.83 0.21 -0.55 8.50 8.84 1b45A2 CYS 3 HA -0.25 0.03 0.56 -0.75 4.58 4.16 1b45A2 CYS 3 HB2 -0.12 0.10 -0.14 -0.04 2.97 2.77 1b45A2 CYS 3 HB3 -0.19 0.17 0.17 -0.04 2.97 3.08 1b45A2 CYS 4 H -0.47 0.20 -0.07 -0.55 8.50 7.61 1b45A2 CYS 4 HA -1.02 0.11 0.77 -0.75 4.58 3.69 1b45A2 CYS 4 HB2 -0.11 0.01 0.10 -0.04 2.97 2.94 1b45A2 CYS 4 HB3 -0.08 0.02 0.10 -0.04 2.97 2.97 1b45A2 HIS 5 H -0.72 0.59 0.16 -0.55 8.41 7.89 1b45A2 HIS 5 HA 0.04 0.17 0.32 -0.75 4.63 4.41 1b45A2 HIS 5 HB2 0.01 0.00 0.13 -0.04 3.26 3.36 1b45A2 HIS 5 HB3 -0.02 0.17 0.14 -0.04 3.20 3.45 1b45A2 HIS 5 HD2 -0.05 0.10 -0.17 -0.04 6.97 6.80 1b45A2 HIS 5 HE1 -0.01 0.11 -0.18 -0.04 7.75 7.62 1b45A2 PRO 6 HA 0.32 0.13 0.25 -0.51 4.44 4.63 1b45A2 PRO 6 HB2 0.11 0.04 0.02 -0.04 2.28 2.41 1b45A2 PRO 6 HB3 0.10 0.07 0.11 -0.04 2.02 2.26 1b45A2 PRO 6 HG2 0.09 0.08 0.07 -0.04 2.03 2.23 1b45A2 PRO 6 HG3 0.14 0.07 0.05 -0.04 2.03 2.24 1b45A2 PRO 6 HD2 0.15 0.13 0.21 -0.04 3.68 4.13 1b45A2 PRO 6 HD3 0.19 0.17 0.17 -0.04 3.65 4.13 1b45A2 ALA 7 H 0.30 0.11 -0.36 -0.55 8.40 7.90 1b45A2 ALA 7 HA 0.12 0.13 0.36 -0.75 4.34 4.19 1b45A2 ALA 7 HB3 0.12 0.02 0.03 -0.04 1.41 1.53 1b45A2 CYS 8 H 0.11 0.27 -0.53 -0.55 8.50 7.80 1b45A2 CYS 8 HA 0.09 0.12 0.47 -0.75 4.58 4.51 1b45A2 CYS 8 HB2 -0.06 0.04 -0.21 -0.04 2.97 2.70 1b45A2 CYS 8 HB3 -0.04 0.13 -0.51 -0.04 2.97 2.50 1b45A2 GLY 9 H 0.13 0.36 -0.24 -0.55 8.43 8.14 1b45A2 GLY 9 HA2 0.04 0.10 0.34 -0.51 4.01 3.98 1b45A2 GLY 9 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1b45A2 LYS 10 H -0.28 0.24 0.24 -0.55 8.42 8.06 1b45A2 LYS 10 HA -0.09 0.15 0.62 -0.75 4.32 4.24 1b45A2 LYS 10 HB2 -0.53 0.03 0.08 -0.04 1.87 1.42 1b45A2 LYS 10 HB3 -0.20 0.02 0.19 -0.04 1.79 1.75 1b45A2 LYS 10 HG2 -0.11 0.02 -0.02 -0.04 1.46 1.31 1b45A2 LYS 10 HG3 -0.16 -0.05 0.03 -0.04 1.46 1.24 1b45A2 LYS 10 HD2 -0.16 0.01 0.03 -0.04 1.69 1.53 1b45A2 LYS 10 HD3 -0.10 0.01 0.03 -0.04 1.68 1.57 1b45A2 LYS 10 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.89 1b45A2 LYS 10 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.88 1b45A2 TYR 11 H -0.06 0.35 -0.56 -0.55 8.29 7.47 1b45A2 TYR 11 HA 0.02 0.19 0.71 -0.75 4.56 4.73 1b45A2 TYR 11 HB2 -0.01 0.09 0.08 -0.04 3.06 3.18 1b45A2 TYR 11 HB3 -0.01 -0.01 0.12 -0.04 2.98 3.04 1b45A2 TYR 11 HD2 0.01 0.09 0.01 -0.04 7.15 7.22 1b45A2 TYR 11 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1b45A2 TYR 12 H 0.14 0.12 -0.50 -0.55 8.29 7.50 1b45A2 TYR 12 HA -0.04 0.06 0.41 -0.75 4.56 4.24 1b45A2 TYR 12 HB2 -0.03 0.19 -0.00 -0.04 3.06 3.17 1b45A2 TYR 12 HB3 -0.02 -0.01 -0.00 -0.04 2.98 2.90 1b45A2 TYR 12 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.96 1b45A2 TYR 12 HE2 -0.01 -0.07 -0.25 -0.04 6.85 6.49 1b45A2 SER 13 H -0.20 0.80 0.22 -0.55 8.46 8.74 1b45A2 SER 13 HA 0.10 -0.01 0.53 -0.75 4.49 4.35 1b45A2 SER 13 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.85 1b45A2 SER 13 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 1b45A2 CYS 14 H 0.09 0.19 0.02 -0.55 8.50 8.26 1b45A2 CYS 14 HA -0.02 0.19 0.69 -0.75 4.58 4.69 1b45A2 CYS 14 HB2 0.08 0.02 0.07 -0.04 2.97 3.10 1b45A2 CYS 14 HB3 0.03 0.03 0.06 -0.04 2.97 3.05