============================================================================= 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 4.638 6.038 0.966 -99.200 -91.000 TYR 11 0.840 -1.318 -0.117 7.456 -99.200 -91.000 TYR 12 0.840 4.930 -1.382 -1.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A6 GLY 1 HA2 -0.02 -0.05 0.14 -0.51 4.01 3.57 1b45A6 GLY 1 HA3 -0.03 -0.06 0.17 -0.51 4.01 3.59 1b45A6 ARG 2 H -0.03 0.61 0.25 -0.55 8.46 8.75 1b45A6 ARG 2 HA -0.02 0.16 0.47 -0.75 4.34 4.19 1b45A6 ARG 2 HB2 -0.02 -0.08 -0.11 -0.04 1.90 1.64 1b45A6 ARG 2 HB3 -0.03 0.06 -0.06 -0.04 1.80 1.73 1b45A6 ARG 2 HG2 -0.02 0.13 0.02 -0.04 1.67 1.76 1b45A6 ARG 2 HG3 -0.02 -0.08 -0.36 -0.04 1.67 1.16 1b45A6 ARG 2 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1b45A6 ARG 2 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.03 1b45A6 CYS 3 H 0.01 0.30 0.14 -0.55 8.50 8.40 1b45A6 CYS 3 HA -0.05 0.15 0.87 -0.75 4.58 4.79 1b45A6 CYS 3 HB2 0.02 0.07 -0.02 -0.04 2.97 3.00 1b45A6 CYS 3 HB3 0.12 0.12 -0.07 -0.04 2.97 3.11 1b45A6 CYS 4 H -0.11 0.21 0.01 -0.55 8.50 8.06 1b45A6 CYS 4 HA 0.18 0.12 0.52 -0.75 4.58 4.64 1b45A6 CYS 4 HB2 0.01 0.01 -0.36 -0.04 2.97 2.59 1b45A6 CYS 4 HB3 0.02 0.03 0.04 -0.04 2.97 3.02 1b45A6 HIS 5 H 0.20 0.43 0.12 -0.55 8.41 8.61 1b45A6 HIS 5 HA 0.05 0.25 0.47 -0.75 4.63 4.64 1b45A6 HIS 5 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 1b45A6 HIS 5 HB3 0.03 0.14 0.03 -0.04 3.20 3.36 1b45A6 HIS 5 HD2 0.01 0.07 -0.05 -0.04 6.97 6.96 1b45A6 HIS 5 HE1 0.03 0.13 -0.26 -0.04 7.75 7.61 1b45A6 PRO 6 HA -0.98 0.13 0.25 -0.51 4.44 3.32 1b45A6 PRO 6 HB2 -0.17 0.04 0.02 -0.04 2.28 2.12 1b45A6 PRO 6 HB3 -0.27 0.07 0.14 -0.04 2.02 1.91 1b45A6 PRO 6 HG2 -0.09 0.07 0.07 -0.04 2.03 2.04 1b45A6 PRO 6 HG3 -0.16 0.09 0.04 -0.04 2.03 1.95 1b45A6 PRO 6 HD2 -0.07 0.13 0.19 -0.04 3.68 3.89 1b45A6 PRO 6 HD3 0.00 0.19 0.18 -0.04 3.65 3.98 1b45A6 ALA 7 H -0.04 0.10 -0.61 -0.55 8.40 7.29 1b45A6 ALA 7 HA -0.07 0.18 0.64 -0.75 4.34 4.33 1b45A6 ALA 7 HB3 -0.27 0.02 0.04 -0.04 1.41 1.17 1b45A6 CYS 8 H 0.11 0.29 -0.34 -0.55 8.50 8.01 1b45A6 CYS 8 HA 0.21 0.16 0.56 -0.75 4.58 4.76 1b45A6 CYS 8 HB2 0.28 0.08 -0.10 -0.04 2.97 3.18 1b45A6 CYS 8 HB3 0.24 -0.04 -0.25 -0.04 2.97 2.88 1b45A6 GLY 9 H -0.00 0.20 -0.28 -0.55 8.43 7.80 1b45A6 GLY 9 HA2 -0.02 0.11 0.31 -0.51 4.01 3.89 1b45A6 GLY 9 HA3 -0.06 0.06 0.25 -0.51 4.01 3.75 1b45A6 LYS 10 H -0.23 0.23 0.23 -0.55 8.42 8.10 1b45A6 LYS 10 HA 0.00 0.22 0.79 -0.75 4.32 4.57 1b45A6 LYS 10 HB2 -0.22 0.01 0.11 -0.04 1.87 1.73 1b45A6 LYS 10 HB3 -0.07 0.04 0.20 -0.04 1.79 1.92 1b45A6 LYS 10 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 1b45A6 LYS 10 HG3 -0.09 -0.07 -0.03 -0.04 1.46 1.23 1b45A6 LYS 10 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1b45A6 LYS 10 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.59 1b45A6 LYS 10 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.85 1b45A6 LYS 10 HE3 -0.10 0.02 0.02 -0.04 2.99 2.89 1b45A6 TYR 11 H -0.01 0.38 -0.27 -0.55 8.29 7.84 1b45A6 TYR 11 HA 0.03 0.20 0.72 -0.75 4.56 4.76 1b45A6 TYR 11 HB2 0.05 0.05 0.04 -0.04 3.06 3.16 1b45A6 TYR 11 HB3 0.03 -0.03 0.11 -0.04 2.98 3.04 1b45A6 TYR 11 HD2 0.03 0.06 0.03 -0.04 7.15 7.23 1b45A6 TYR 11 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1b45A6 TYR 12 H 0.21 0.13 -0.56 -0.55 8.29 7.51 1b45A6 TYR 12 HA 0.06 0.06 0.28 -0.75 4.56 4.20 1b45A6 TYR 12 HB2 0.05 -0.15 -0.10 -0.04 3.06 2.82 1b45A6 TYR 12 HB3 0.02 0.16 0.11 -0.04 2.98 3.24 1b45A6 TYR 12 HD2 0.03 0.04 -0.02 -0.04 7.15 7.16 1b45A6 TYR 12 HE2 0.03 -0.01 -0.15 -0.04 6.85 6.68 1b45A6 SER 13 H -0.04 0.71 0.39 -0.55 8.46 8.97 1b45A6 SER 13 HA -0.15 0.16 0.70 -0.75 4.49 4.45 1b45A6 SER 13 HB2 -0.04 -0.00 0.23 -0.04 3.95 4.09 1b45A6 SER 13 HB3 -0.01 0.07 -0.04 -0.04 3.93 3.91 1b45A6 CYS 14 H -0.81 0.12 -0.14 -0.55 8.50 7.13 1b45A6 CYS 14 HA -0.16 0.23 0.50 -0.75 4.58 4.40 1b45A6 CYS 14 HB2 0.00 -0.07 0.01 -0.04 2.97 2.87 1b45A6 CYS 14 HB3 -0.03 0.03 0.03 -0.04 2.97 2.96