============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 13 0.840 -2.808 -8.418 -2.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA16 CYS 1 HA 0.02 0.05 0.03 -0.75 4.58 3.92 1feoA16 CYS 1 HB2 0.02 -0.25 -0.73 -0.04 2.97 1.97 1feoA16 CYS 1 HB3 0.02 0.09 -0.48 -0.04 2.97 2.56 1feoA16 LYS 2 H 0.01 0.28 0.44 -0.55 8.42 8.59 1feoA16 LYS 2 HA 0.00 0.23 0.96 -0.75 4.32 4.76 1feoA16 LYS 2 HB2 0.00 0.08 -0.02 -0.04 1.87 1.89 1feoA16 LYS 2 HB3 0.00 -0.06 -0.12 -0.04 1.79 1.57 1feoA16 LYS 2 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1feoA16 LYS 2 HG3 0.00 -0.04 0.13 -0.04 1.46 1.51 1feoA16 LYS 2 HD2 0.00 0.09 -0.16 -0.04 1.69 1.59 1feoA16 LYS 2 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1feoA16 LYS 2 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1feoA16 LYS 2 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1feoA16 GLY 3 H 0.00 0.19 0.11 -0.55 8.43 8.19 1feoA16 GLY 3 HA2 0.00 -0.02 0.43 -0.51 4.01 3.92 1feoA16 GLY 3 HA3 0.00 0.11 0.30 -0.51 4.01 3.91 1feoA16 LYS 4 H 0.00 0.06 0.15 -0.55 8.42 8.07 1feoA16 LYS 4 HA -0.00 -0.20 0.14 -0.75 4.32 3.51 1feoA16 LYS 4 HB2 -0.00 0.44 -0.04 -0.04 1.87 2.23 1feoA16 LYS 4 HB3 0.00 -0.21 0.06 -0.04 1.79 1.60 1feoA16 LYS 4 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1feoA16 LYS 4 HG3 0.00 -0.12 0.08 -0.04 1.46 1.39 1feoA16 LYS 4 HD2 -0.00 0.01 -0.13 -0.04 1.69 1.54 1feoA16 LYS 4 HD3 -0.00 0.13 -0.13 -0.04 1.68 1.63 1feoA16 LYS 4 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1feoA16 LYS 4 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1feoA16 GLY 5 H -0.01 0.75 0.20 -0.55 8.43 8.83 1feoA16 GLY 5 HA2 -0.01 0.03 0.27 -0.51 4.01 3.80 1feoA16 GLY 5 HA3 -0.00 0.07 0.53 -0.51 4.01 4.09 1feoA16 ALA 6 H -0.01 0.02 -0.04 -0.55 8.40 7.82 1feoA16 ALA 6 HA -0.00 0.16 0.87 -0.75 4.34 4.61 1feoA16 ALA 6 HB3 -0.00 -0.02 -0.02 -0.04 1.41 1.33 1feoA16 LYS 7 H -0.00 0.12 0.16 -0.55 8.42 8.14 1feoA16 LYS 7 HA -0.01 0.37 0.53 -0.75 4.32 4.46 1feoA16 LYS 7 HB2 -0.00 -0.01 0.18 -0.04 1.87 1.99 1feoA16 LYS 7 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.81 1feoA16 LYS 7 HG2 -0.01 0.14 0.13 -0.04 1.46 1.69 1feoA16 LYS 7 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 1feoA16 LYS 7 HD2 -0.00 -0.05 -0.10 -0.04 1.69 1.49 1feoA16 LYS 7 HD3 -0.01 0.07 -0.24 -0.04 1.68 1.46 1feoA16 LYS 7 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1feoA16 LYS 7 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1feoA16 CYS 8 H -0.01 0.58 0.27 -0.55 8.50 8.79 1feoA16 CYS 8 HA -0.01 0.20 0.78 -0.75 4.58 4.79 1feoA16 CYS 8 HB2 -0.03 -0.18 -0.00 -0.04 2.97 2.72 1feoA16 CYS 8 HB3 -0.01 0.08 -0.16 -0.04 2.97 2.83 1feoA16 SER 9 H -0.02 0.05 0.04 -0.55 8.46 7.99 1feoA16 SER 9 HA -0.01 0.22 0.51 -0.75 4.49 4.46 1feoA16 SER 9 HB2 -0.01 -0.15 -0.05 -0.04 3.95 3.69 1feoA16 SER 9 HB3 -0.01 0.03 0.10 -0.04 3.93 4.02 1feoA16 ARG 10 H -0.02 0.18 0.10 -0.55 8.46 8.16 1feoA16 ARG 10 HA -0.03 0.07 0.31 -0.75 4.34 3.94 1feoA16 ARG 10 HB2 -0.02 0.02 0.14 -0.04 1.90 2.01 1feoA16 ARG 10 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.77 1feoA16 ARG 10 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.59 1feoA16 ARG 10 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 1feoA16 ARG 10 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1feoA16 ARG 10 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1feoA16 LEU 11 H -0.04 0.07 -0.34 -0.55 8.37 7.52 1feoA16 LEU 11 HA -0.18 -0.04 0.41 -0.75 4.35 3.79 1feoA16 LEU 11 HB2 -0.23 -0.01 0.14 -0.04 1.64 1.50 1feoA16 LEU 11 HB3 -0.12 0.25 0.11 -0.04 1.64 1.84 1feoA16 LEU 11 HG -0.03 -0.03 0.01 -0.04 1.64 1.55 1feoA16 LEU 11 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1feoA16 LEU 11 HD23 -0.03 -0.00 -0.25 -0.04 0.89 0.57 1feoA16 MET 12 H -0.07 0.11 -0.04 -0.55 8.47 7.92 1feoA16 MET 12 HA 0.10 0.32 0.93 -0.75 4.52 5.12 1feoA16 MET 12 HB2 0.01 -0.08 -0.02 -0.04 2.15 2.02 1feoA16 MET 12 HB3 0.05 0.14 0.12 -0.04 2.03 2.30 1feoA16 MET 12 HG2 0.03 0.15 -0.17 -0.04 2.63 2.60 1feoA16 MET 12 HG3 0.00 -0.22 -0.17 -0.04 2.56 2.13 1feoA16 MET 12 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 1feoA16 TYR 13 H -0.29 -0.04 -0.11 -0.55 8.29 7.30 1feoA16 TYR 13 HA 0.00 -0.10 0.44 -0.75 4.56 4.15 1feoA16 TYR 13 HB2 0.00 0.18 -0.15 -0.04 3.06 3.05 1feoA16 TYR 13 HB3 0.00 0.10 0.11 -0.04 2.98 3.15 1feoA16 TYR 13 HD2 0.00 0.04 -0.16 -0.04 7.15 6.99 1feoA16 TYR 13 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 1feoA16 ASP 14 H 0.02 -0.08 0.04 -0.55 8.40 7.82 1feoA16 ASP 14 HA 0.05 0.38 0.86 -0.75 4.63 5.16 1feoA16 ASP 14 HB2 0.02 0.12 0.10 -0.04 2.71 2.91 1feoA16 ASP 14 HB3 0.03 -0.02 -0.24 -0.04 2.70 2.42 1feoA16 CYS 15 H 0.04 0.13 0.07 -0.55 8.50 8.19 1feoA16 CYS 15 HA 0.01 0.18 0.86 -0.75 4.58 4.88 1feoA16 CYS 15 HB2 0.02 0.22 -0.34 -0.04 2.97 2.83 1feoA16 CYS 15 HB3 0.00 -0.09 -0.03 -0.04 2.97 2.82 1feoA16 CYS 16 H 0.01 0.51 0.18 -0.55 8.50 8.65 1feoA16 CYS 16 HA 0.02 0.23 0.52 -0.75 4.58 4.59 1feoA16 CYS 16 HB2 0.01 -0.04 -0.09 -0.04 2.97 2.81 1feoA16 CYS 16 HB3 0.01 0.01 -0.05 -0.04 2.97 2.89 1feoA16 THR 17 H 0.01 -0.13 -0.11 -0.55 8.28 7.50 1feoA16 THR 17 HA 0.01 0.25 0.77 -0.75 4.39 4.67 1feoA16 THR 17 HB 0.01 0.09 0.03 -0.04 4.32 4.41 1feoA16 THR 17 HG23 0.01 0.02 -0.00 -0.04 1.22 1.20 1feoA16 GLY 18 H 0.01 -0.12 -0.07 -0.55 8.43 7.71 1feoA16 GLY 18 HA2 0.05 0.30 0.73 -0.51 4.01 4.58 1feoA16 GLY 18 HA3 0.02 -0.03 0.37 -0.51 4.01 3.87 1feoA16 SER 19 H -0.01 0.21 0.17 -0.55 8.46 8.28 1feoA16 SER 19 HA -0.07 0.12 1.02 -0.75 4.49 4.82 1feoA16 SER 19 HB2 -0.11 0.10 0.09 -0.04 3.95 3.98 1feoA16 SER 19 HB3 -0.30 -0.09 0.23 -0.04 3.93 3.73 1feoA16 CYS 20 H -0.16 0.06 0.15 -0.55 8.50 8.00 1feoA16 CYS 20 HA -0.05 0.02 0.20 -0.75 4.58 4.00 1feoA16 CYS 20 HB2 -0.09 -0.19 -0.02 -0.04 2.97 2.64 1feoA16 CYS 20 HB3 -0.08 0.21 -0.04 -0.04 2.97 3.01 1feoA16 ARG 21 H -0.03 0.40 -0.13 -0.55 8.46 8.14 1feoA16 ARG 21 HA -0.03 0.10 0.75 -0.75 4.34 4.40 1feoA16 ARG 21 HB2 -0.02 0.20 0.06 -0.04 1.90 2.10 1feoA16 ARG 21 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.78 1feoA16 ARG 21 HG2 -0.03 0.15 -0.07 -0.04 1.67 1.68 1feoA16 ARG 21 HG3 -0.03 -0.02 -0.47 -0.04 1.67 1.12 1feoA16 ARG 21 HD2 -0.01 -0.09 -0.00 -0.04 3.22 3.07 1feoA16 ARG 21 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.19 1feoA16 SER 22 H -0.03 0.19 0.07 -0.55 8.46 8.14 1feoA16 SER 22 HA -0.02 0.05 0.32 -0.75 4.49 4.09 1feoA16 SER 22 HB2 -0.01 0.03 -0.42 -0.04 3.95 3.50 1feoA16 SER 22 HB3 -0.01 0.06 0.32 -0.04 3.93 4.26 1feoA16 GLY 23 H -0.03 0.03 -0.20 -0.55 8.43 7.68 1feoA16 GLY 23 HA2 -0.02 0.09 0.20 -0.51 4.01 3.77 1feoA16 GLY 23 HA3 -0.01 0.19 0.58 -0.51 4.01 4.25 1feoA16 LYS 24 H -0.02 0.24 -0.77 -0.55 8.42 7.32 1feoA16 LYS 24 HA -0.01 0.29 0.57 -0.75 4.32 4.41 1feoA16 LYS 24 HB2 -0.01 0.10 -0.04 -0.04 1.87 1.88 1feoA16 LYS 24 HB3 -0.01 0.02 -0.25 -0.04 1.79 1.52 1feoA16 LYS 24 HG2 -0.01 0.01 -0.50 -0.04 1.46 0.91 1feoA16 LYS 24 HG3 -0.01 0.09 -0.33 -0.04 1.46 1.16 1feoA16 LYS 24 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1feoA16 LYS 24 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1feoA16 LYS 24 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1feoA16 LYS 24 HE3 -0.01 0.14 -0.09 -0.04 2.99 3.00 1feoA16 CYS 25 H -0.01 0.69 0.10 -0.55 8.50 8.74 1feoA16 CYS 25 HA -0.02 -0.02 0.20 -0.75 4.58 3.98 1feoA16 CYS 25 HB2 -0.01 0.01 -0.05 -0.04 2.97 2.89 1feoA16 CYS 25 HB3 -0.00 -0.12 -0.15 -0.04 2.97 2.65 1feoA16 GLY 26 H -0.02 0.62 0.19 -0.55 8.43 8.67 1feoA16 GLY 26 HA2 -0.01 0.16 0.20 -0.51 4.01 3.85 1feoA16 GLY 26 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.70