============================================================================= 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 3.145 5.827 -0.980 -99.200 -91.000 TYR 11 0.840 1.141 -8.326 5.660 -99.200 -91.000 TYR 12 0.840 4.526 -1.505 -0.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A31 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.60 1b45A31 GLY 1 HA3 0.00 -0.05 0.23 -0.51 4.01 3.68 1b45A31 ARG 2 H -0.01 0.68 0.31 -0.55 8.46 8.89 1b45A31 ARG 2 HA 0.00 0.12 0.36 -0.75 4.34 4.07 1b45A31 ARG 2 HB2 -0.01 -0.09 0.05 -0.04 1.90 1.81 1b45A31 ARG 2 HB3 -0.01 0.18 -0.01 -0.04 1.80 1.92 1b45A31 ARG 2 HG2 -0.02 -0.02 -0.21 -0.04 1.67 1.38 1b45A31 ARG 2 HG3 -0.05 -0.11 -0.30 -0.04 1.67 1.17 1b45A31 ARG 2 HD2 -0.02 0.03 -0.12 -0.04 3.22 3.07 1b45A31 ARG 2 HD3 -0.01 0.05 -0.09 -0.04 3.22 3.13 1b45A31 CYS 3 H 0.01 0.21 0.03 -0.55 8.50 8.21 1b45A31 CYS 3 HA -0.16 0.19 0.90 -0.75 4.58 4.76 1b45A31 CYS 3 HB2 0.06 0.06 0.02 -0.04 2.97 3.07 1b45A31 CYS 3 HB3 0.11 -0.06 0.28 -0.04 2.97 3.25 1b45A31 CYS 4 H -0.40 0.29 -0.16 -0.55 8.50 7.69 1b45A31 CYS 4 HA 0.16 0.06 0.74 -0.75 4.58 4.79 1b45A31 CYS 4 HB2 -0.03 -0.00 -0.15 -0.04 2.97 2.75 1b45A31 CYS 4 HB3 -0.09 0.03 0.09 -0.04 2.97 2.96 1b45A31 HIS 5 H 0.00 0.67 -0.03 -0.55 8.41 8.50 1b45A31 HIS 5 HA -0.02 0.14 0.20 -0.75 4.63 4.20 1b45A31 HIS 5 HB2 -0.07 0.03 0.05 -0.04 3.26 3.22 1b45A31 HIS 5 HB3 -0.02 0.16 0.23 -0.04 3.20 3.52 1b45A31 HIS 5 HD2 -0.01 0.07 -0.06 -0.04 6.97 6.94 1b45A31 HIS 5 HE1 -0.00 0.06 -0.05 -0.04 7.75 7.72 1b45A31 PRO 6 HA -1.01 0.27 0.51 -0.51 4.44 3.70 1b45A31 PRO 6 HB2 -0.16 0.02 0.10 -0.04 2.28 2.20 1b45A31 PRO 6 HB3 -0.25 0.01 0.17 -0.04 2.02 1.91 1b45A31 PRO 6 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 1b45A31 PRO 6 HG3 -0.22 0.07 0.03 -0.04 2.03 1.87 1b45A31 PRO 6 HD2 -0.07 0.13 0.15 -0.04 3.68 3.85 1b45A31 PRO 6 HD3 -0.06 0.14 0.09 -0.04 3.65 3.78 1b45A31 ALA 7 H 0.01 0.28 -0.75 -0.55 8.40 7.40 1b45A31 ALA 7 HA -0.11 0.14 0.61 -0.75 4.34 4.22 1b45A31 ALA 7 HB3 -0.28 -0.00 -0.00 -0.04 1.41 1.09 1b45A31 CYS 8 H -0.09 0.47 -0.06 -0.55 8.50 8.28 1b45A31 CYS 8 HA 0.01 0.13 0.51 -0.75 4.58 4.48 1b45A31 CYS 8 HB2 0.15 -0.05 0.10 -0.04 2.97 3.13 1b45A31 CYS 8 HB3 0.10 0.08 0.04 -0.04 2.97 3.15 1b45A31 GLY 9 H 0.00 0.13 -0.03 -0.55 8.43 7.98 1b45A31 GLY 9 HA2 -0.04 0.17 0.74 -0.51 4.01 4.37 1b45A31 GLY 9 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 1b45A31 LYS 10 H 0.07 0.15 0.12 -0.55 8.42 8.20 1b45A31 LYS 10 HA -0.17 0.05 0.35 -0.75 4.32 3.80 1b45A31 LYS 10 HB2 -0.13 0.17 0.10 -0.04 1.87 1.97 1b45A31 LYS 10 HB3 -0.59 0.04 0.13 -0.04 1.79 1.32 1b45A31 LYS 10 HG2 -0.06 -0.09 -0.31 -0.04 1.46 0.95 1b45A31 LYS 10 HG3 -0.10 0.04 -0.07 -0.04 1.46 1.29 1b45A31 LYS 10 HD2 -0.14 0.03 0.00 -0.04 1.69 1.54 1b45A31 LYS 10 HD3 -0.16 0.00 0.05 -0.04 1.68 1.54 1b45A31 LYS 10 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 1b45A31 LYS 10 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.87 1b45A31 TYR 11 H -0.25 0.15 0.15 -0.55 8.29 7.79 1b45A31 TYR 11 HA -0.04 0.13 0.52 -0.75 4.56 4.41 1b45A31 TYR 11 HB2 0.02 0.00 0.22 -0.04 3.06 3.26 1b45A31 TYR 11 HB3 -0.01 0.03 0.13 -0.04 2.98 3.08 1b45A31 TYR 11 HD2 -0.01 0.04 0.02 -0.04 7.15 7.16 1b45A31 TYR 11 HE2 0.00 0.01 -0.00 -0.04 6.85 6.81 1b45A31 TYR 12 H 0.02 0.50 -0.18 -0.55 8.29 8.07 1b45A31 TYR 12 HA 0.05 0.16 0.81 -0.75 4.56 4.82 1b45A31 TYR 12 HB2 0.03 0.08 0.21 -0.04 3.06 3.33 1b45A31 TYR 12 HB3 0.03 0.05 -0.26 -0.04 2.98 2.75 1b45A31 TYR 12 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.01 1b45A31 TYR 12 HE2 0.00 -0.00 -0.07 -0.04 6.85 6.73 1b45A31 SER 13 H 0.14 0.70 0.29 -0.55 8.46 9.05 1b45A31 SER 13 HA -0.05 0.14 -0.03 -0.75 4.49 3.79 1b45A31 SER 13 HB2 0.01 -0.03 -0.19 -0.04 3.95 3.70 1b45A31 SER 13 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 1b45A31 CYS 14 H -0.44 0.12 -0.68 -0.55 8.50 6.95 1b45A31 CYS 14 HA -0.12 0.19 0.42 -0.75 4.58 4.32 1b45A31 CYS 14 HB2 0.19 -0.08 -0.07 -0.04 2.97 2.97 1b45A31 CYS 14 HB3 0.04 0.03 0.01 -0.04 2.97 3.01