============================================================================= 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 3.702 5.742 0.490 -99.200 -91.000 TYR 11 0.840 2.795 -6.946 6.270 -99.200 -91.000 TYR 12 0.840 4.137 -1.607 -0.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A28 GLY 1 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 1b45A28 GLY 1 HA3 -0.00 -0.06 0.25 -0.51 4.01 3.68 1b45A28 ARG 2 H -0.02 0.63 0.30 -0.55 8.46 8.82 1b45A28 ARG 2 HA -0.00 0.07 0.41 -0.75 4.34 4.07 1b45A28 ARG 2 HB2 0.01 0.14 0.23 -0.04 1.90 2.24 1b45A28 ARG 2 HB3 0.00 0.12 0.03 -0.04 1.80 1.91 1b45A28 ARG 2 HG2 -0.01 -0.06 -0.23 -0.04 1.67 1.32 1b45A28 ARG 2 HG3 -0.03 -0.12 -0.47 -0.04 1.67 1.01 1b45A28 ARG 2 HD2 0.01 0.17 0.03 -0.04 3.22 3.39 1b45A28 ARG 2 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 1b45A28 CYS 3 H -0.02 0.50 0.30 -0.55 8.50 8.74 1b45A28 CYS 3 HA -0.21 0.16 0.54 -0.75 4.58 4.32 1b45A28 CYS 3 HB2 -0.12 0.10 0.04 -0.04 2.97 2.95 1b45A28 CYS 3 HB3 -0.04 -0.08 0.09 -0.04 2.97 2.90 1b45A28 CYS 4 H -0.36 0.22 -0.15 -0.55 8.50 7.66 1b45A28 CYS 4 HA -0.66 0.02 0.15 -0.75 4.58 3.33 1b45A28 CYS 4 HB2 -0.04 0.09 -0.07 -0.04 2.97 2.91 1b45A28 CYS 4 HB3 -0.11 0.03 0.08 -0.04 2.97 2.93 1b45A28 HIS 5 H -0.73 0.51 0.18 -0.55 8.41 7.82 1b45A28 HIS 5 HA -0.32 0.20 0.37 -0.75 4.63 4.13 1b45A28 HIS 5 HB2 -0.11 0.04 0.15 -0.04 3.26 3.30 1b45A28 HIS 5 HB3 -0.14 0.16 0.09 -0.04 3.20 3.27 1b45A28 HIS 5 HD2 -0.06 0.07 -0.06 -0.04 6.97 6.88 1b45A28 HIS 5 HE1 -0.01 0.11 -0.14 -0.04 7.75 7.66 1b45A28 PRO 6 HA 0.23 0.27 0.30 -0.51 4.44 4.73 1b45A28 PRO 6 HB2 0.06 0.05 0.03 -0.04 2.28 2.39 1b45A28 PRO 6 HB3 0.11 0.04 0.07 -0.04 2.02 2.20 1b45A28 PRO 6 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1b45A28 PRO 6 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1b45A28 PRO 6 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 1b45A28 PRO 6 HD3 -0.04 0.17 0.13 -0.04 3.65 3.86 1b45A28 ALA 7 H 0.18 0.04 -0.43 -0.55 8.40 7.64 1b45A28 ALA 7 HA 0.06 0.14 0.49 -0.75 4.34 4.27 1b45A28 ALA 7 HB3 -0.07 0.00 0.03 -0.04 1.41 1.34 1b45A28 CYS 8 H 0.24 0.23 -0.23 -0.55 8.50 8.19 1b45A28 CYS 8 HA 0.11 0.11 0.77 -0.75 4.58 4.81 1b45A28 CYS 8 HB2 0.10 0.05 0.18 -0.04 2.97 3.25 1b45A28 CYS 8 HB3 0.09 0.02 0.03 -0.04 2.97 3.07 1b45A28 GLY 9 H 0.22 0.49 0.14 -0.55 8.43 8.74 1b45A28 GLY 9 HA2 0.06 0.08 0.23 -0.51 4.01 3.87 1b45A28 GLY 9 HA3 0.08 0.07 0.51 -0.51 4.01 4.16 1b45A28 LYS 10 H -0.18 0.17 0.10 -0.55 8.42 7.96 1b45A28 LYS 10 HA -0.14 0.13 0.69 -0.75 4.32 4.24 1b45A28 LYS 10 HB2 -0.32 0.00 0.19 -0.04 1.87 1.70 1b45A28 LYS 10 HB3 -0.18 0.01 0.06 -0.04 1.79 1.65 1b45A28 LYS 10 HG2 -1.22 0.03 -0.11 -0.04 1.46 0.11 1b45A28 LYS 10 HG3 -0.46 0.00 0.03 -0.04 1.46 0.99 1b45A28 LYS 10 HD2 -0.17 -0.05 0.08 -0.04 1.69 1.51 1b45A28 LYS 10 HD3 -0.22 0.01 0.01 -0.04 1.68 1.45 1b45A28 LYS 10 HE2 -0.11 -0.00 0.01 -0.04 2.99 2.85 1b45A28 LYS 10 HE3 -0.10 0.00 0.01 -0.04 2.99 2.86 1b45A28 TYR 11 H -0.09 0.73 -0.44 -0.55 8.29 7.93 1b45A28 TYR 11 HA -0.31 0.13 0.63 -0.75 4.56 4.26 1b45A28 TYR 11 HB2 -0.04 -0.02 -0.03 -0.04 3.06 2.92 1b45A28 TYR 11 HB3 -0.07 0.04 0.02 -0.04 2.98 2.92 1b45A28 TYR 11 HD2 -0.07 0.01 0.03 -0.04 7.15 7.08 1b45A28 TYR 11 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.76 1b45A28 TYR 12 H -0.16 0.76 0.29 -0.55 8.29 8.64 1b45A28 TYR 12 HA 0.02 0.09 0.20 -0.75 4.56 4.11 1b45A28 TYR 12 HB2 -0.05 0.06 -0.20 -0.04 3.06 2.83 1b45A28 TYR 12 HB3 -0.03 0.11 0.12 -0.04 2.98 3.13 1b45A28 TYR 12 HD2 -0.00 0.08 -0.28 -0.04 7.15 6.90 1b45A28 TYR 12 HE2 -0.00 0.07 -0.14 -0.04 6.85 6.74 1b45A28 SER 13 H 0.19 0.55 0.16 -0.55 8.46 8.80 1b45A28 SER 13 HA 0.08 0.14 0.85 -0.75 4.49 4.80 1b45A28 SER 13 HB2 0.04 -0.01 0.26 -0.04 3.95 4.20 1b45A28 SER 13 HB3 0.04 0.04 0.10 -0.04 3.93 4.06 1b45A28 CYS 14 H 0.16 0.20 -0.01 -0.55 8.50 8.30 1b45A28 CYS 14 HA 0.06 0.17 0.35 -0.75 4.58 4.40 1b45A28 CYS 14 HB2 0.24 -0.03 0.03 -0.04 2.97 3.17 1b45A28 CYS 14 HB3 0.10 0.03 0.06 -0.04 2.97 3.12