============================================================================= 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 -1.960 7.290 -0.159 -99.200 -91.000 TYR 5 0.840 -8.278 -5.628 -4.350 -99.200 -91.000 TYR 11 0.840 -2.661 3.313 -5.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jloA12 HIS 1 HA -0.20 0.00 0.03 -0.75 4.63 3.71 1jloA12 HIS 1 HB2 -0.19 -0.02 0.03 -0.04 3.26 3.04 1jloA12 HIS 1 HB3 -0.05 -0.03 -0.00 -0.04 3.20 3.08 1jloA12 HIS 1 HD2 0.01 0.01 -0.09 -0.04 6.97 6.86 1jloA12 HIS 1 HE1 0.02 -0.04 -0.19 -0.04 7.75 7.50 1jloA12 CYS 4 H 0.14 0.09 0.05 -0.55 8.50 8.22 1jloA12 CYS 4 HA 0.23 -0.06 0.24 -0.75 4.58 4.23 1jloA12 CYS 4 HB2 0.00 0.01 -0.00 -0.04 2.97 2.94 1jloA12 CYS 4 HB3 0.05 -0.04 0.01 -0.04 2.97 2.96 1jloA12 CYS 5 H 0.03 0.17 -0.01 -0.55 8.50 8.15 1jloA12 CYS 5 HA -0.02 0.37 0.71 -0.75 4.58 4.89 1jloA12 CYS 5 HB2 0.01 -0.00 0.14 -0.04 2.97 3.07 1jloA12 CYS 5 HB3 0.00 0.18 -0.25 -0.04 2.97 2.87 1jloA12 LEU 6 H -0.08 0.65 0.13 -0.55 8.37 8.52 1jloA12 LEU 6 HA -0.17 0.13 0.83 -0.75 4.35 4.39 1jloA12 LEU 6 HB2 -0.13 0.02 -0.05 -0.04 1.64 1.44 1jloA12 LEU 6 HB3 -0.38 0.06 0.08 -0.04 1.64 1.37 1jloA12 LEU 6 HG -1.40 0.02 -0.13 -0.04 1.64 0.09 1jloA12 LEU 6 HD13 -0.16 -0.00 0.01 -0.04 0.93 0.75 1jloA12 LEU 6 HD23 -0.25 0.01 -0.04 -0.04 0.89 0.57 1jloA12 TYR 7 H -0.15 0.24 0.11 -0.55 8.29 7.95 1jloA12 TYR 7 HA 0.01 0.09 0.31 -0.75 4.56 4.22 1jloA12 TYR 7 HB2 0.01 0.14 0.32 -0.04 3.06 3.49 1jloA12 TYR 7 HB3 0.01 0.04 0.22 -0.04 2.98 3.21 1jloA12 TYR 7 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 1jloA12 TYR 7 HE2 0.02 0.02 -0.04 -0.04 6.85 6.80 1jloA12 GLY 8 H 0.02 -0.00 -0.57 -0.55 8.43 7.33 1jloA12 GLY 8 HA2 0.02 0.02 0.24 -0.51 4.01 3.79 1jloA12 GLY 8 HA3 0.04 0.18 0.55 -0.51 4.01 4.26 1jloA12 LYS 9 H 0.03 0.30 -0.54 -0.55 8.42 7.66 1jloA12 LYS 9 HA 0.01 0.18 0.44 -0.75 4.32 4.19 1jloA12 LYS 9 HB2 0.06 0.08 -0.02 -0.04 1.87 1.95 1jloA12 LYS 9 HB3 0.02 0.03 -0.03 -0.04 1.79 1.77 1jloA12 LYS 9 HG2 0.03 0.03 -0.12 -0.04 1.46 1.36 1jloA12 LYS 9 HG3 0.06 0.06 -0.23 -0.04 1.46 1.31 1jloA12 LYS 9 HD2 0.05 0.02 -0.01 -0.04 1.69 1.70 1jloA12 LYS 9 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 1jloA12 LYS 9 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1jloA12 LYS 9 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1jloA12 CYS 10 H -0.01 0.19 0.07 -0.55 8.50 8.21 1jloA12 CYS 10 HA -0.03 0.01 0.02 -0.75 4.58 3.82 1jloA12 CYS 10 HB2 -0.02 -0.04 -0.48 -0.04 2.97 2.39 1jloA12 CYS 10 HB3 -0.02 0.04 0.08 -0.04 2.97 3.02 1jloA12 ARG 11 H -0.09 0.45 0.44 -0.55 8.46 8.71 1jloA12 ARG 11 HA -0.18 0.10 0.57 -0.75 4.34 4.08 1jloA12 ARG 11 HB2 -0.36 0.03 0.14 -0.04 1.90 1.67 1jloA12 ARG 11 HB3 -0.66 -0.10 0.12 -0.04 1.80 1.12 1jloA12 ARG 11 HG2 -0.17 -0.02 -0.00 -0.04 1.67 1.43 1jloA12 ARG 11 HG3 -0.12 0.22 0.11 -0.04 1.67 1.84 1jloA12 ARG 11 HD2 -0.01 0.00 0.03 -0.04 3.22 3.21 1jloA12 ARG 11 HD3 -0.28 -0.05 0.01 -0.04 3.22 2.86 1jloA12 ARG 12 H -0.33 0.16 0.13 -0.55 8.46 7.86 1jloA12 ARG 12 HA -0.14 0.21 0.65 -0.75 4.34 4.30 1jloA12 ARG 12 HB2 -0.09 0.02 0.15 -0.04 1.90 1.93 1jloA12 ARG 12 HB3 -0.11 0.07 0.01 -0.04 1.80 1.72 1jloA12 ARG 12 HG2 -0.18 -0.01 0.09 -0.04 1.67 1.53 1jloA12 ARG 12 HG3 -0.09 0.02 0.08 -0.04 1.67 1.64 1jloA12 ARG 12 HD2 -0.10 0.05 0.04 -0.04 3.22 3.18 1jloA12 ARG 12 HD3 -0.18 -0.07 0.12 -0.04 3.22 3.05 1jloA12 TYR 13 H -0.18 0.24 -0.20 -0.55 8.29 7.59 1jloA12 TYR 13 HA -0.06 0.22 0.57 -0.75 4.56 4.53 1jloA12 TYR 13 HB2 -0.30 0.00 0.05 -0.04 3.06 2.77 1jloA12 TYR 13 HB3 -0.14 0.07 0.08 -0.04 2.98 2.95 1jloA12 TYR 13 HD2 -0.07 0.03 0.00 -0.04 7.15 7.07 1jloA12 TYR 13 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 1jloA12 GLY 15 H -0.01 0.03 0.09 -0.55 8.43 8.00 1jloA12 GLY 15 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 1jloA12 GLY 15 HA3 0.04 0.02 0.23 -0.51 4.01 3.79 1jloA12 CYS 16 H -0.07 0.37 0.07 -0.55 8.50 8.33 1jloA12 CYS 16 HA -0.03 0.13 0.60 -0.75 4.58 4.52 1jloA12 CYS 16 HB2 -0.25 -0.02 -0.05 -0.04 2.97 2.61 1jloA12 CYS 16 HB3 -0.11 0.14 0.13 -0.04 2.97 3.09 1jloA12 SER 17 H -0.02 0.05 -0.07 -0.55 8.46 7.87 1jloA12 SER 17 HA -0.02 0.15 0.61 -0.75 4.49 4.48 1jloA12 SER 17 HB2 -0.01 0.06 0.05 -0.04 3.95 4.02 1jloA12 SER 17 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 1jloA12 SER 18 H 0.00 -0.01 -0.54 -0.55 8.46 7.36 1jloA12 SER 18 HA 0.01 0.25 0.46 -0.75 4.49 4.45 1jloA12 SER 18 HB2 0.02 -0.00 0.11 -0.04 3.95 4.03 1jloA12 SER 18 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.82 1jloA12 ALA 19 H 0.00 0.35 -0.24 -0.55 8.40 7.97 1jloA12 ALA 19 HA 0.03 0.08 0.72 -0.75 4.34 4.42 1jloA12 ALA 19 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 1jloA12 SER 20 H 0.02 0.22 0.08 -0.55 8.46 8.23 1jloA12 SER 20 HA 0.01 0.22 0.52 -0.75 4.49 4.49 1jloA12 SER 20 HB2 0.01 0.07 0.05 -0.04 3.95 4.03 1jloA12 SER 20 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 1jloA12 CYS 21 H 0.01 0.08 0.05 -0.55 8.50 8.09 1jloA12 CYS 21 HA 0.00 0.20 0.60 -0.75 4.58 4.63 1jloA12 CYS 21 HB2 0.00 0.06 0.13 -0.04 2.97 3.11 1jloA12 CYS 21 HB3 0.01 0.06 0.14 -0.04 2.97 3.14 1jloA12 CYS 22 H -0.00 -0.06 -0.77 -0.55 8.50 7.12 1jloA12 CYS 22 HA -0.01 0.08 0.47 -0.75 4.58 4.36 1jloA12 CYS 22 HB2 -0.01 0.04 -0.11 -0.04 2.97 2.85 1jloA12 CYS 22 HB3 -0.01 0.09 -0.03 -0.04 2.97 2.98 1jloA12 GLN 23 H -0.00 0.07 -0.28 -0.55 8.47 7.71 1jloA12 GLN 23 HA -0.00 0.07 0.51 -0.75 4.36 4.18 1jloA12 GLN 23 HB2 0.00 0.17 0.12 -0.04 2.15 2.40 1jloA12 GLN 23 HB3 0.00 -0.05 -0.00 -0.04 2.02 1.93 1jloA12 GLN 23 HG2 0.00 0.09 0.11 -0.04 2.40 2.57 1jloA12 GLN 23 HG3 0.00 -0.07 0.01 -0.04 2.39 2.29 1jloA12 GLN 23 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.85 1jloA12 GLN 23 HE22 -0.00 0.15 0.02 -0.04 7.69 7.82 1jloA12 ARG 24 H 0.00 0.30 -0.29 -0.55 8.46 7.91 1jloA12 ARG 24 HA 0.00 0.17 0.55 -0.75 4.34 4.31 1jloA12 ARG 24 HB2 0.00 0.01 -0.33 -0.04 1.90 1.54 1jloA12 ARG 24 HB3 0.00 0.01 -0.02 -0.04 1.80 1.76 1jloA12 ARG 24 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1jloA12 ARG 24 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1jloA12 ARG 24 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1jloA12 ARG 24 HD3 0.00 0.03 0.05 -0.04 3.22 3.26