============================================================================= 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 3.064 5.944 -0.314 -99.200 -91.000 TYR 11 0.840 0.629 -6.885 6.648 -99.200 -91.000 TYR 12 0.840 4.205 -1.560 -0.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A36 GLY 1 HA2 0.02 -0.05 0.14 -0.51 4.01 3.60 1b45A36 GLY 1 HA3 0.02 -0.05 0.23 -0.51 4.01 3.70 1b45A36 ARG 2 H 0.02 0.64 0.29 -0.55 8.46 8.86 1b45A36 ARG 2 HA 0.01 0.11 0.38 -0.75 4.34 4.08 1b45A36 ARG 2 HB2 -0.00 -0.09 0.06 -0.04 1.90 1.84 1b45A36 ARG 2 HB3 0.00 0.15 -0.04 -0.04 1.80 1.87 1b45A36 ARG 2 HG2 0.02 -0.02 -0.21 -0.04 1.67 1.41 1b45A36 ARG 2 HG3 0.01 -0.09 -0.45 -0.04 1.67 1.10 1b45A36 ARG 2 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.05 1b45A36 ARG 2 HD3 0.00 0.01 -0.15 -0.04 3.22 3.03 1b45A36 CYS 3 H 0.00 0.25 0.16 -0.55 8.50 8.37 1b45A36 CYS 3 HA -0.16 0.17 0.73 -0.75 4.58 4.57 1b45A36 CYS 3 HB2 -0.06 0.10 0.03 -0.04 2.97 3.01 1b45A36 CYS 3 HB3 0.02 -0.10 0.20 -0.04 2.97 3.06 1b45A36 CYS 4 H -0.15 0.26 -0.10 -0.55 8.50 7.96 1b45A36 CYS 4 HA 0.23 0.02 0.51 -0.75 4.58 4.59 1b45A36 CYS 4 HB2 0.05 0.01 -0.00 -0.04 2.97 2.98 1b45A36 CYS 4 HB3 0.07 0.05 0.13 -0.04 2.97 3.18 1b45A36 HIS 5 H -0.20 0.76 0.15 -0.55 8.41 8.57 1b45A36 HIS 5 HA 0.03 0.20 0.32 -0.75 4.63 4.42 1b45A36 HIS 5 HB2 -0.03 0.01 0.11 -0.04 3.26 3.31 1b45A36 HIS 5 HB3 0.01 0.13 0.12 -0.04 3.20 3.41 1b45A36 HIS 5 HD2 -0.07 -0.16 -0.31 -0.04 6.97 6.39 1b45A36 HIS 5 HE1 0.01 0.07 0.01 -0.04 7.75 7.81 1b45A36 PRO 6 HA -1.13 0.14 0.33 -0.51 4.44 3.27 1b45A36 PRO 6 HB2 -0.16 0.04 0.04 -0.04 2.28 2.16 1b45A36 PRO 6 HB3 -0.19 0.07 0.05 -0.04 2.02 1.91 1b45A36 PRO 6 HG2 -0.05 0.04 -0.00 -0.04 2.03 1.98 1b45A36 PRO 6 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1b45A36 PRO 6 HD2 0.04 0.12 0.20 -0.04 3.68 4.00 1b45A36 PRO 6 HD3 0.02 0.18 0.10 -0.04 3.65 3.91 1b45A36 ALA 7 H 0.11 0.06 -0.51 -0.55 8.40 7.51 1b45A36 ALA 7 HA -0.02 0.13 0.40 -0.75 4.34 4.09 1b45A36 ALA 7 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1b45A36 CYS 8 H -0.14 0.46 -0.57 -0.55 8.50 7.70 1b45A36 CYS 8 HA 0.02 0.13 0.70 -0.75 4.58 4.68 1b45A36 CYS 8 HB2 -0.08 -0.01 0.12 -0.04 2.97 2.96 1b45A36 CYS 8 HB3 0.03 0.04 0.06 -0.04 2.97 3.06 1b45A36 GLY 9 H -0.10 0.60 0.31 -0.55 8.43 8.70 1b45A36 GLY 9 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 1b45A36 GLY 9 HA3 0.08 0.09 0.42 -0.51 4.01 4.09 1b45A36 LYS 10 H 0.07 0.19 0.09 -0.55 8.42 8.22 1b45A36 LYS 10 HA 0.10 0.15 0.58 -0.75 4.32 4.39 1b45A36 LYS 10 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 1b45A36 LYS 10 HB3 -0.15 0.02 0.14 -0.04 1.79 1.76 1b45A36 LYS 10 HG2 -0.08 -0.00 0.07 -0.04 1.46 1.41 1b45A36 LYS 10 HG3 -0.16 0.01 0.16 -0.04 1.46 1.43 1b45A36 LYS 10 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1b45A36 LYS 10 HD3 0.07 0.02 0.03 -0.04 1.68 1.76 1b45A36 LYS 10 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1b45A36 LYS 10 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1b45A36 TYR 11 H 0.25 0.41 -0.89 -0.55 8.29 7.51 1b45A36 TYR 11 HA 0.05 0.12 0.52 -0.75 4.56 4.50 1b45A36 TYR 11 HB2 0.05 -0.05 0.04 -0.04 3.06 3.06 1b45A36 TYR 11 HB3 0.03 0.02 0.00 -0.04 2.98 2.99 1b45A36 TYR 11 HD2 0.02 -0.05 -0.06 -0.04 7.15 7.01 1b45A36 TYR 11 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1b45A36 TYR 12 H 0.01 0.75 0.25 -0.55 8.29 8.75 1b45A36 TYR 12 HA 0.01 0.08 0.24 -0.75 4.56 4.14 1b45A36 TYR 12 HB2 -0.09 -0.00 0.14 -0.04 3.06 3.07 1b45A36 TYR 12 HB3 -0.03 0.13 0.16 -0.04 2.98 3.21 1b45A36 TYR 12 HD2 -0.06 -0.08 -0.25 -0.04 7.15 6.72 1b45A36 TYR 12 HE2 -0.03 0.02 -0.16 -0.04 6.85 6.64 1b45A36 SER 13 H -0.01 0.74 0.35 -0.55 8.46 9.00 1b45A36 SER 13 HA -0.12 0.15 0.28 -0.75 4.49 4.04 1b45A36 SER 13 HB2 -0.04 0.04 0.05 -0.04 3.95 3.96 1b45A36 SER 13 HB3 -0.04 0.03 0.15 -0.04 3.93 4.02 1b45A36 CYS 14 H -0.71 0.08 -0.36 -0.55 8.50 6.96 1b45A36 CYS 14 HA -0.19 0.24 0.60 -0.75 4.58 4.47 1b45A36 CYS 14 HB2 0.04 -0.08 -0.01 -0.04 2.97 2.87 1b45A36 CYS 14 HB3 -0.03 0.04 0.02 -0.04 2.97 2.96