============================================================================= 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 4.036 6.114 0.745 -99.200 -91.000 TYR 11 0.840 -2.848 -2.574 6.688 -99.200 -91.000 TYR 12 0.840 5.334 -1.742 -1.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A16 GLY 1 HA2 -0.03 -0.06 0.24 -0.51 4.01 3.65 1b45A16 GLY 1 HA3 -0.04 -0.06 0.14 -0.51 4.01 3.55 1b45A16 ARG 2 H -0.04 0.65 0.30 -0.55 8.46 8.82 1b45A16 ARG 2 HA -0.02 0.11 0.46 -0.75 4.34 4.13 1b45A16 ARG 2 HB2 -0.04 -0.07 -0.05 -0.04 1.90 1.70 1b45A16 ARG 2 HB3 -0.04 0.13 0.08 -0.04 1.80 1.93 1b45A16 ARG 2 HG2 -0.02 0.01 0.10 -0.04 1.67 1.72 1b45A16 ARG 2 HG3 -0.02 0.06 -0.35 -0.04 1.67 1.32 1b45A16 ARG 2 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1b45A16 ARG 2 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1b45A16 CYS 3 H -0.01 0.29 0.14 -0.55 8.50 8.37 1b45A16 CYS 3 HA -0.11 0.13 0.82 -0.75 4.58 4.66 1b45A16 CYS 3 HB2 0.00 0.05 -0.07 -0.04 2.97 2.92 1b45A16 CYS 3 HB3 0.10 0.12 0.10 -0.04 2.97 3.24 1b45A16 CYS 4 H -0.09 0.25 -0.12 -0.55 8.50 7.99 1b45A16 CYS 4 HA -0.00 0.07 0.61 -0.75 4.58 4.50 1b45A16 CYS 4 HB2 -0.09 0.09 -0.20 -0.04 2.97 2.74 1b45A16 CYS 4 HB3 -0.02 0.03 0.11 -0.04 2.97 3.04 1b45A16 HIS 5 H 0.33 0.74 0.02 -0.55 8.41 8.95 1b45A16 HIS 5 HA 0.13 0.16 0.11 -0.75 4.63 4.28 1b45A16 HIS 5 HB2 0.05 0.01 0.13 -0.04 3.26 3.41 1b45A16 HIS 5 HB3 0.06 0.12 0.14 -0.04 3.20 3.47 1b45A16 HIS 5 HD2 0.03 0.03 -0.02 -0.04 6.97 6.97 1b45A16 HIS 5 HE1 0.04 0.27 -0.12 -0.04 7.75 7.90 1b45A16 PRO 6 HA -0.35 0.10 0.28 -0.51 4.44 3.95 1b45A16 PRO 6 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.18 1b45A16 PRO 6 HB3 -0.19 0.05 0.08 -0.04 2.02 1.93 1b45A16 PRO 6 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 1b45A16 PRO 6 HG3 0.03 0.06 -0.00 -0.04 2.03 2.07 1b45A16 PRO 6 HD2 0.01 0.13 0.17 -0.04 3.68 3.96 1b45A16 PRO 6 HD3 0.14 0.17 0.10 -0.04 3.65 4.02 1b45A16 ALA 7 H -0.13 0.11 -0.37 -0.55 8.40 7.46 1b45A16 ALA 7 HA -0.07 0.11 0.30 -0.75 4.34 3.93 1b45A16 ALA 7 HB3 -0.32 0.01 0.09 -0.04 1.41 1.16 1b45A16 CYS 8 H 0.02 0.60 -0.23 -0.55 8.50 8.35 1b45A16 CYS 8 HA 0.13 0.12 0.58 -0.75 4.58 4.65 1b45A16 CYS 8 HB2 0.25 -0.08 -0.13 -0.04 2.97 2.97 1b45A16 CYS 8 HB3 0.19 0.24 -0.21 -0.04 2.97 3.15 1b45A16 GLY 9 H -0.02 0.16 0.02 -0.55 8.43 8.05 1b45A16 GLY 9 HA2 -0.14 0.01 0.45 -0.51 4.01 3.83 1b45A16 GLY 9 HA3 -0.05 0.13 0.63 -0.51 4.01 4.21 1b45A16 LYS 10 H 0.01 0.63 -0.17 -0.55 8.42 8.34 1b45A16 LYS 10 HA -0.13 0.09 0.78 -0.75 4.32 4.30 1b45A16 LYS 10 HB2 -0.47 -0.00 0.03 -0.04 1.87 1.39 1b45A16 LYS 10 HB3 -0.13 0.00 0.09 -0.04 1.79 1.71 1b45A16 LYS 10 HG2 0.02 0.11 0.14 -0.04 1.46 1.69 1b45A16 LYS 10 HG3 0.13 0.00 -0.02 -0.04 1.46 1.52 1b45A16 LYS 10 HD2 0.10 0.01 0.01 -0.04 1.69 1.77 1b45A16 LYS 10 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.68 1b45A16 LYS 10 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1b45A16 LYS 10 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1b45A16 TYR 11 H -0.28 0.17 0.11 -0.55 8.29 7.74 1b45A16 TYR 11 HA 0.04 0.05 0.22 -0.75 4.56 4.12 1b45A16 TYR 11 HB2 0.04 0.15 0.05 -0.04 3.06 3.25 1b45A16 TYR 11 HB3 0.02 0.00 0.11 -0.04 2.98 3.08 1b45A16 TYR 11 HD2 0.02 0.07 -0.13 -0.04 7.15 7.07 1b45A16 TYR 11 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1b45A16 TYR 12 H 0.17 0.14 -0.54 -0.55 8.29 7.52 1b45A16 TYR 12 HA 0.05 0.11 0.46 -0.75 4.56 4.42 1b45A16 TYR 12 HB2 0.03 -0.12 -0.01 -0.04 3.06 2.92 1b45A16 TYR 12 HB3 0.01 0.06 0.14 -0.04 2.98 3.15 1b45A16 TYR 12 HD2 0.04 0.06 -0.01 -0.04 7.15 7.20 1b45A16 TYR 12 HE2 0.04 -0.05 -0.23 -0.04 6.85 6.58 1b45A16 SER 13 H -0.11 0.84 0.31 -0.55 8.46 8.95 1b45A16 SER 13 HA -0.10 0.12 0.72 -0.75 4.49 4.48 1b45A16 SER 13 HB2 -0.03 -0.00 0.18 -0.04 3.95 4.06 1b45A16 SER 13 HB3 0.02 0.03 -0.17 -0.04 3.93 3.77 1b45A16 CYS 14 H -0.53 0.15 -0.13 -0.55 8.50 7.44 1b45A16 CYS 14 HA -0.15 0.17 0.52 -0.75 4.58 4.36 1b45A16 CYS 14 HB2 -0.31 0.02 0.04 -0.04 2.97 2.68 1b45A16 CYS 14 HB3 -0.14 0.03 0.05 -0.04 2.97 2.87