============================================================================= 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 5.023 5.820 -2.397 -99.200 -91.000 TYR 11 0.840 0.592 -5.215 6.901 -99.200 -91.000 TYR 12 0.840 3.720 -2.512 0.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A40 GLY 1 HA2 0.01 -0.03 0.12 -0.51 4.01 3.60 1b45A40 GLY 1 HA3 0.01 -0.05 0.17 -0.51 4.01 3.63 1b45A40 ARG 2 H 0.01 0.29 0.15 -0.55 8.46 8.36 1b45A40 ARG 2 HA 0.01 0.16 0.85 -0.75 4.34 4.60 1b45A40 ARG 2 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 1b45A40 ARG 2 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.76 1b45A40 ARG 2 HG2 -0.00 0.10 0.02 -0.04 1.67 1.75 1b45A40 ARG 2 HG3 0.00 -0.04 -0.29 -0.04 1.67 1.30 1b45A40 ARG 2 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1b45A40 ARG 2 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.15 1b45A40 CYS 3 H -0.02 0.68 0.31 -0.55 8.50 8.93 1b45A40 CYS 3 HA -0.14 0.09 0.26 -0.75 4.58 4.03 1b45A40 CYS 3 HB2 0.02 0.20 0.09 -0.04 2.97 3.23 1b45A40 CYS 3 HB3 0.07 -0.04 -0.05 -0.04 2.97 2.91 1b45A40 CYS 4 H -0.52 0.21 -0.10 -0.55 8.50 7.55 1b45A40 CYS 4 HA -0.38 0.03 0.25 -0.75 4.58 3.73 1b45A40 CYS 4 HB2 -0.21 0.13 -0.07 -0.04 2.97 2.78 1b45A40 CYS 4 HB3 -0.23 0.02 0.09 -0.04 2.97 2.80 1b45A40 HIS 5 H 0.07 0.50 0.23 -0.55 8.41 8.67 1b45A40 HIS 5 HA -0.01 0.26 0.60 -0.75 4.63 4.73 1b45A40 HIS 5 HB2 0.05 -0.08 0.04 -0.04 3.26 3.24 1b45A40 HIS 5 HB3 0.03 0.06 0.14 -0.04 3.20 3.37 1b45A40 HIS 5 HD2 0.02 0.04 -0.03 -0.04 6.97 6.96 1b45A40 HIS 5 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 1b45A40 PRO 6 HA 0.23 0.32 0.53 -0.51 4.44 5.01 1b45A40 PRO 6 HB2 0.07 0.06 0.03 -0.04 2.28 2.40 1b45A40 PRO 6 HB3 0.13 0.04 0.07 -0.04 2.02 2.22 1b45A40 PRO 6 HG2 0.06 0.05 -0.01 -0.04 2.03 2.09 1b45A40 PRO 6 HG3 0.06 0.07 0.04 -0.04 2.03 2.16 1b45A40 PRO 6 HD2 0.12 0.11 0.23 -0.04 3.68 4.10 1b45A40 PRO 6 HD3 0.10 0.17 0.11 -0.04 3.65 3.99 1b45A40 ALA 7 H 0.16 -0.02 -0.48 -0.55 8.40 7.52 1b45A40 ALA 7 HA 0.06 0.13 0.48 -0.75 4.34 4.25 1b45A40 ALA 7 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 1b45A40 CYS 8 H 0.17 0.25 -0.27 -0.55 8.50 8.10 1b45A40 CYS 8 HA 0.08 0.11 0.75 -0.75 4.58 4.77 1b45A40 CYS 8 HB2 0.19 0.06 0.24 -0.04 2.97 3.42 1b45A40 CYS 8 HB3 0.11 0.08 0.03 -0.04 2.97 3.15 1b45A40 GLY 9 H 0.07 0.60 0.27 -0.55 8.43 8.82 1b45A40 GLY 9 HA2 -0.02 0.12 0.19 -0.51 4.01 3.79 1b45A40 GLY 9 HA3 -0.02 0.08 0.49 -0.51 4.01 4.05 1b45A40 LYS 10 H -0.38 0.19 0.04 -0.55 8.42 7.72 1b45A40 LYS 10 HA -0.97 0.13 0.72 -0.75 4.32 3.45 1b45A40 LYS 10 HB2 -0.50 0.01 0.15 -0.04 1.87 1.49 1b45A40 LYS 10 HB3 -0.38 0.01 0.17 -0.04 1.79 1.55 1b45A40 LYS 10 HG2 -0.17 -0.02 -0.06 -0.04 1.46 1.17 1b45A40 LYS 10 HG3 -0.14 0.01 0.02 -0.04 1.46 1.30 1b45A40 LYS 10 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1b45A40 LYS 10 HD3 -0.03 0.08 -0.12 -0.04 1.68 1.57 1b45A40 LYS 10 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.96 1b45A40 LYS 10 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1b45A40 TYR 11 H -0.54 0.75 -0.54 -0.55 8.29 7.40 1b45A40 TYR 11 HA -0.26 0.12 0.48 -0.75 4.56 4.16 1b45A40 TYR 11 HB2 -0.10 -0.01 -0.03 -0.04 3.06 2.87 1b45A40 TYR 11 HB3 -0.08 0.05 0.01 -0.04 2.98 2.93 1b45A40 TYR 11 HD2 -0.08 0.01 0.01 -0.04 7.15 7.05 1b45A40 TYR 11 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 1b45A40 TYR 12 H 0.14 0.78 0.25 -0.55 8.29 8.91 1b45A40 TYR 12 HA 0.03 0.11 0.22 -0.75 4.56 4.17 1b45A40 TYR 12 HB2 -0.03 0.04 -0.21 -0.04 3.06 2.81 1b45A40 TYR 12 HB3 -0.00 0.09 0.03 -0.04 2.98 3.06 1b45A40 TYR 12 HD2 -0.00 0.05 -0.22 -0.04 7.15 6.94 1b45A40 TYR 12 HE2 -0.02 0.03 -0.14 -0.04 6.85 6.67 1b45A40 SER 13 H 0.11 0.63 0.14 -0.55 8.46 8.79 1b45A40 SER 13 HA 0.10 0.16 0.88 -0.75 4.49 4.88 1b45A40 SER 13 HB2 0.02 -0.12 0.35 -0.04 3.95 4.16 1b45A40 SER 13 HB3 0.03 -0.02 0.23 -0.04 3.93 4.12 1b45A40 CYS 14 H 0.07 0.17 -0.32 -0.55 8.50 7.87 1b45A40 CYS 14 HA -0.13 0.16 0.51 -0.75 4.58 4.37 1b45A40 CYS 14 HB2 -0.18 0.03 0.01 -0.04 2.97 2.79 1b45A40 CYS 14 HB3 -0.20 0.04 0.05 -0.04 2.97 2.82