============================================================================= 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 1 0.900 -1.726 7.248 -0.229 -99.200 -91.000 TYR 5 0.840 -7.947 -5.638 -4.508 -99.200 -91.000 TYR 11 0.840 -2.603 3.298 -5.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jloA9 HIS 1 HA -0.21 0.00 0.02 -0.75 4.63 3.70 1jloA9 HIS 1 HB2 -0.20 -0.02 0.03 -0.04 3.26 3.02 1jloA9 HIS 1 HB3 -0.06 -0.02 -0.00 -0.04 3.20 3.07 1jloA9 HIS 1 HD2 0.01 0.01 -0.10 -0.04 6.97 6.84 1jloA9 HIS 1 HE1 0.02 -0.03 -0.20 -0.04 7.75 7.50 1jloA9 CYS 4 H 0.13 0.10 0.05 -0.55 8.50 8.23 1jloA9 CYS 4 HA 0.17 -0.05 0.24 -0.75 4.58 4.19 1jloA9 CYS 4 HB2 0.01 0.02 -0.00 -0.04 2.97 2.96 1jloA9 CYS 4 HB3 0.06 -0.04 -0.00 -0.04 2.97 2.94 1jloA9 CYS 5 H 0.03 0.18 -0.02 -0.55 8.50 8.14 1jloA9 CYS 5 HA -0.02 0.34 0.67 -0.75 4.58 4.82 1jloA9 CYS 5 HB2 0.01 -0.01 0.16 -0.04 2.97 3.09 1jloA9 CYS 5 HB3 0.00 0.19 -0.18 -0.04 2.97 2.94 1jloA9 LEU 6 H -0.09 0.72 0.03 -0.55 8.37 8.48 1jloA9 LEU 6 HA -0.17 0.13 0.84 -0.75 4.35 4.40 1jloA9 LEU 6 HB2 -0.14 0.01 -0.03 -0.04 1.64 1.44 1jloA9 LEU 6 HB3 -0.40 0.07 0.06 -0.04 1.64 1.33 1jloA9 LEU 6 HG -1.39 0.02 -0.14 -0.04 1.64 0.09 1jloA9 LEU 6 HD13 -0.15 -0.00 0.02 -0.04 0.93 0.76 1jloA9 LEU 6 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.55 1jloA9 TYR 7 H -0.14 0.24 0.11 -0.55 8.29 7.95 1jloA9 TYR 7 HA 0.01 0.09 0.31 -0.75 4.56 4.22 1jloA9 TYR 7 HB2 0.00 0.14 0.32 -0.04 3.06 3.48 1jloA9 TYR 7 HB3 0.01 0.04 0.22 -0.04 2.98 3.20 1jloA9 TYR 7 HD2 0.01 0.03 -0.03 -0.04 7.15 7.12 1jloA9 TYR 7 HE2 0.01 0.02 -0.04 -0.04 6.85 6.79 1jloA9 GLY 8 H 0.02 0.01 -0.56 -0.55 8.43 7.34 1jloA9 GLY 8 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 1jloA9 GLY 8 HA3 0.04 0.17 0.54 -0.51 4.01 4.25 1jloA9 LYS 9 H 0.02 0.30 -0.57 -0.55 8.42 7.62 1jloA9 LYS 9 HA 0.00 0.19 0.49 -0.75 4.32 4.25 1jloA9 LYS 9 HB2 0.06 0.08 -0.03 -0.04 1.87 1.94 1jloA9 LYS 9 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 1jloA9 LYS 9 HG2 0.03 0.04 -0.13 -0.04 1.46 1.35 1jloA9 LYS 9 HG3 0.05 0.05 -0.24 -0.04 1.46 1.28 1jloA9 LYS 9 HD2 0.09 -0.00 -0.02 -0.04 1.69 1.71 1jloA9 LYS 9 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1jloA9 LYS 9 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 1jloA9 LYS 9 HE3 0.04 0.07 0.01 -0.04 2.99 3.07 1jloA9 CYS 10 H -0.01 0.18 0.07 -0.55 8.50 8.20 1jloA9 CYS 10 HA -0.04 0.07 0.04 -0.75 4.58 3.89 1jloA9 CYS 10 HB2 -0.02 -0.03 -0.49 -0.04 2.97 2.38 1jloA9 CYS 10 HB3 -0.02 0.03 0.08 -0.04 2.97 3.01 1jloA9 ARG 11 H -0.11 0.53 0.47 -0.55 8.46 8.80 1jloA9 ARG 11 HA -0.24 0.04 0.51 -0.75 4.34 3.89 1jloA9 ARG 11 HB2 -0.24 -0.05 0.18 -0.04 1.90 1.74 1jloA9 ARG 11 HB3 -0.87 -0.05 0.05 -0.04 1.80 0.89 1jloA9 ARG 11 HG2 -0.14 0.16 0.13 -0.04 1.67 1.78 1jloA9 ARG 11 HG3 -0.05 -0.06 0.04 -0.04 1.67 1.56 1jloA9 ARG 11 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.16 1jloA9 ARG 11 HD3 -0.45 -0.02 0.00 -0.04 3.22 2.71 1jloA9 ARG 12 H -0.29 0.18 0.14 -0.55 8.46 7.94 1jloA9 ARG 12 HA -0.13 0.18 0.66 -0.75 4.34 4.30 1jloA9 ARG 12 HB2 -0.12 -0.01 0.21 -0.04 1.90 1.94 1jloA9 ARG 12 HB3 -0.08 0.00 0.11 -0.04 1.80 1.80 1jloA9 ARG 12 HG2 -0.11 0.02 0.03 -0.04 1.67 1.57 1jloA9 ARG 12 HG3 -0.07 -0.00 0.03 -0.04 1.67 1.59 1jloA9 ARG 12 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.03 1jloA9 ARG 12 HD3 -0.08 0.05 -0.32 -0.04 3.22 2.83 1jloA9 TYR 13 H -0.17 0.31 -0.24 -0.55 8.29 7.63 1jloA9 TYR 13 HA -0.06 0.21 0.56 -0.75 4.56 4.51 1jloA9 TYR 13 HB2 -0.32 0.01 0.04 -0.04 3.06 2.75 1jloA9 TYR 13 HB3 -0.13 0.06 0.07 -0.04 2.98 2.94 1jloA9 TYR 13 HD2 -0.08 0.04 -0.00 -0.04 7.15 7.07 1jloA9 TYR 13 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 1jloA9 GLY 15 H -0.00 0.03 0.09 -0.55 8.43 8.00 1jloA9 GLY 15 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 1jloA9 GLY 15 HA3 0.07 0.02 0.24 -0.51 4.01 3.82 1jloA9 CYS 16 H -0.06 0.36 0.03 -0.55 8.50 8.28 1jloA9 CYS 16 HA -0.02 0.14 0.63 -0.75 4.58 4.58 1jloA9 CYS 16 HB2 -0.31 -0.01 -0.05 -0.04 2.97 2.55 1jloA9 CYS 16 HB3 -0.12 0.14 0.15 -0.04 2.97 3.09 1jloA9 SER 17 H -0.02 0.05 -0.03 -0.55 8.46 7.92 1jloA9 SER 17 HA -0.02 0.15 0.60 -0.75 4.49 4.47 1jloA9 SER 17 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 1jloA9 SER 17 HB3 -0.00 0.06 0.05 -0.04 3.93 4.00 1jloA9 SER 18 H 0.01 -0.03 -0.57 -0.55 8.46 7.32 1jloA9 SER 18 HA 0.01 0.25 0.42 -0.75 4.49 4.41 1jloA9 SER 18 HB2 0.02 -0.00 0.11 -0.04 3.95 4.03 1jloA9 SER 18 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 1jloA9 ALA 19 H 0.01 0.36 -0.21 -0.55 8.40 8.01 1jloA9 ALA 19 HA 0.03 0.09 0.71 -0.75 4.34 4.42 1jloA9 ALA 19 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1jloA9 SER 20 H 0.02 0.22 0.07 -0.55 8.46 8.22 1jloA9 SER 20 HA 0.01 0.22 0.52 -0.75 4.49 4.48 1jloA9 SER 20 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 1jloA9 SER 20 HB3 0.01 0.09 0.03 -0.04 3.93 4.02 1jloA9 CYS 21 H 0.01 0.08 0.04 -0.55 8.50 8.08 1jloA9 CYS 21 HA 0.00 0.20 0.60 -0.75 4.58 4.63 1jloA9 CYS 21 HB2 -0.00 0.04 0.12 -0.04 2.97 3.09 1jloA9 CYS 21 HB3 0.00 0.08 0.15 -0.04 2.97 3.16 1jloA9 CYS 22 H -0.00 -0.06 -0.77 -0.55 8.50 7.11 1jloA9 CYS 22 HA -0.02 0.07 0.46 -0.75 4.58 4.34 1jloA9 CYS 22 HB2 -0.01 0.04 -0.12 -0.04 2.97 2.84 1jloA9 CYS 22 HB3 -0.01 0.08 -0.04 -0.04 2.97 2.96 1jloA9 GLN 23 H -0.00 0.08 -0.28 -0.55 8.47 7.72 1jloA9 GLN 23 HA -0.00 0.07 0.50 -0.75 4.36 4.17 1jloA9 GLN 23 HB2 0.00 0.17 0.12 -0.04 2.15 2.40 1jloA9 GLN 23 HB3 0.00 -0.05 -0.00 -0.04 2.02 1.92 1jloA9 GLN 23 HG2 0.00 0.09 0.11 -0.04 2.40 2.57 1jloA9 GLN 23 HG3 0.00 -0.07 0.01 -0.04 2.39 2.29 1jloA9 GLN 23 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.84 1jloA9 GLN 23 HE22 -0.00 0.15 0.02 -0.04 7.69 7.81 1jloA9 ARG 24 H -0.00 0.30 -0.30 -0.55 8.46 7.90 1jloA9 ARG 24 HA -0.00 0.17 0.55 -0.75 4.34 4.31 1jloA9 ARG 24 HB2 0.00 0.01 -0.32 -0.04 1.90 1.56 1jloA9 ARG 24 HB3 0.00 0.02 -0.01 -0.04 1.80 1.77 1jloA9 ARG 24 HG2 0.00 -0.01 0.02 -0.04 1.67 1.63 1jloA9 ARG 24 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 1jloA9 ARG 24 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1jloA9 ARG 24 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16