============================================================================= 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 4.324 5.727 -0.082 -99.200 -91.000 TYR 11 0.840 -0.088 -2.347 7.791 -99.200 -91.000 TYR 12 0.840 4.350 -2.169 0.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A15 GLY 1 HA2 0.01 -0.06 0.15 -0.51 4.01 3.60 1b45A15 GLY 1 HA3 0.01 -0.04 0.19 -0.51 4.01 3.66 1b45A15 ARG 2 H 0.01 0.65 0.32 -0.55 8.46 8.89 1b45A15 ARG 2 HA 0.02 0.09 0.36 -0.75 4.34 4.06 1b45A15 ARG 2 HB2 0.02 0.08 0.22 -0.04 1.90 2.17 1b45A15 ARG 2 HB3 0.02 0.13 0.05 -0.04 1.80 1.95 1b45A15 ARG 2 HG2 0.01 0.02 -0.07 -0.04 1.67 1.58 1b45A15 ARG 2 HG3 0.01 -0.08 -0.13 -0.04 1.67 1.43 1b45A15 ARG 2 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.03 1b45A15 ARG 2 HD3 -0.00 -0.08 -0.45 -0.04 3.22 2.65 1b45A15 CYS 3 H 0.02 0.61 0.36 -0.55 8.50 8.95 1b45A15 CYS 3 HA -0.10 0.12 0.48 -0.75 4.58 4.33 1b45A15 CYS 3 HB2 -0.06 0.15 -0.03 -0.04 2.97 2.99 1b45A15 CYS 3 HB3 0.02 0.07 0.07 -0.04 2.97 3.09 1b45A15 CYS 4 H -0.29 0.23 -0.13 -0.55 8.50 7.76 1b45A15 CYS 4 HA -0.25 0.01 0.19 -0.75 4.58 3.77 1b45A15 CYS 4 HB2 -0.04 0.13 -0.02 -0.04 2.97 3.00 1b45A15 CYS 4 HB3 -0.06 0.02 0.13 -0.04 2.97 3.02 1b45A15 HIS 5 H -0.42 0.60 0.14 -0.55 8.41 8.17 1b45A15 HIS 5 HA -0.20 0.16 0.14 -0.75 4.63 3.96 1b45A15 HIS 5 HB2 -0.06 0.00 0.15 -0.04 3.26 3.31 1b45A15 HIS 5 HB3 -0.07 0.20 0.28 -0.04 3.20 3.57 1b45A15 HIS 5 HD2 -0.02 0.11 -0.11 -0.04 6.97 6.91 1b45A15 HIS 5 HE1 0.03 0.09 -0.11 -0.04 7.75 7.71 1b45A15 PRO 6 HA 0.07 0.18 0.24 -0.51 4.44 4.41 1b45A15 PRO 6 HB2 0.05 0.07 0.08 -0.04 2.28 2.44 1b45A15 PRO 6 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1b45A15 PRO 6 HG2 0.02 0.05 0.03 -0.04 2.03 2.08 1b45A15 PRO 6 HG3 -0.01 0.08 0.05 -0.04 2.03 2.12 1b45A15 PRO 6 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 1b45A15 PRO 6 HD3 -0.09 0.17 0.11 -0.04 3.65 3.79 1b45A15 ALA 7 H 0.25 0.09 -0.40 -0.55 8.40 7.80 1b45A15 ALA 7 HA 0.09 0.13 0.45 -0.75 4.34 4.26 1b45A15 ALA 7 HB3 0.10 0.02 0.03 -0.04 1.41 1.53 1b45A15 CYS 8 H 0.20 0.22 -0.48 -0.55 8.50 7.90 1b45A15 CYS 8 HA 0.15 0.18 0.67 -0.75 4.58 4.83 1b45A15 CYS 8 HB2 0.19 -0.03 -0.19 -0.04 2.97 2.91 1b45A15 CYS 8 HB3 0.15 0.20 0.07 -0.04 2.97 3.35 1b45A15 GLY 9 H 0.13 0.50 -0.48 -0.55 8.43 8.04 1b45A15 GLY 9 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 1b45A15 GLY 9 HA3 -0.12 0.03 0.27 -0.51 4.01 3.69 1b45A15 LYS 10 H -0.65 0.27 0.30 -0.55 8.42 7.80 1b45A15 LYS 10 HA -0.63 0.13 0.63 -0.75 4.32 3.69 1b45A15 LYS 10 HB2 -0.35 0.00 0.19 -0.04 1.87 1.67 1b45A15 LYS 10 HB3 -0.29 0.03 -0.00 -0.04 1.79 1.48 1b45A15 LYS 10 HG2 -0.53 -0.04 -0.03 -0.04 1.46 0.82 1b45A15 LYS 10 HG3 -1.25 0.06 -0.10 -0.04 1.46 0.13 1b45A15 LYS 10 HD2 -0.21 0.00 -0.02 -0.04 1.69 1.42 1b45A15 LYS 10 HD3 -0.19 0.01 0.00 -0.04 1.68 1.46 1b45A15 LYS 10 HE2 -0.14 0.00 0.01 -0.04 2.99 2.81 1b45A15 LYS 10 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1b45A15 TYR 11 H -0.25 0.48 -0.13 -0.55 8.29 7.84 1b45A15 TYR 11 HA -0.13 0.19 0.80 -0.75 4.56 4.67 1b45A15 TYR 11 HB2 -0.01 0.09 0.26 -0.04 3.06 3.36 1b45A15 TYR 11 HB3 -0.03 0.00 0.12 -0.04 2.98 3.03 1b45A15 TYR 11 HD2 -0.03 0.08 -0.01 -0.04 7.15 7.15 1b45A15 TYR 11 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.77 1b45A15 TYR 12 H -0.31 0.47 -0.16 -0.55 8.29 7.75 1b45A15 TYR 12 HA -0.02 0.15 0.62 -0.75 4.56 4.57 1b45A15 TYR 12 HB2 -0.07 0.06 -0.33 -0.04 3.06 2.68 1b45A15 TYR 12 HB3 -0.09 -0.00 -0.29 -0.04 2.98 2.56 1b45A15 TYR 12 HD2 -0.04 -0.09 -0.42 -0.04 7.15 6.56 1b45A15 TYR 12 HE2 -0.03 0.11 -0.13 -0.04 6.85 6.76 1b45A15 SER 13 H 0.14 0.70 0.13 -0.55 8.46 8.88 1b45A15 SER 13 HA 0.09 0.12 0.82 -0.75 4.49 4.76 1b45A15 SER 13 HB2 0.04 -0.02 0.27 -0.04 3.95 4.20 1b45A15 SER 13 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 1b45A15 CYS 14 H 0.20 0.17 -0.11 -0.55 8.50 8.21 1b45A15 CYS 14 HA 0.02 0.15 0.43 -0.75 4.58 4.42 1b45A15 CYS 14 HB2 0.08 0.03 0.05 -0.04 2.97 3.09 1b45A15 CYS 14 HB3 0.01 0.04 0.06 -0.04 2.97 3.03