============================================================================= 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 -3.225 -8.431 -1.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA8 CYS 1 HA 0.02 0.03 0.07 -0.75 4.58 3.94 1feoA8 CYS 1 HB2 0.02 -0.24 -0.74 -0.04 2.97 1.97 1feoA8 CYS 1 HB3 0.02 0.05 -0.45 -0.04 2.97 2.55 1feoA8 LYS 2 H 0.02 0.28 0.45 -0.55 8.42 8.60 1feoA8 LYS 2 HA 0.01 0.27 0.93 -0.75 4.32 4.77 1feoA8 LYS 2 HB2 0.01 0.10 -0.05 -0.04 1.87 1.88 1feoA8 LYS 2 HB3 0.01 -0.11 -0.07 -0.04 1.79 1.57 1feoA8 LYS 2 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 1feoA8 LYS 2 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 1feoA8 LYS 2 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 1feoA8 LYS 2 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1feoA8 LYS 2 HE2 0.01 0.10 -0.14 -0.04 2.99 2.92 1feoA8 LYS 2 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1feoA8 GLY 3 H 0.01 0.22 0.11 -0.55 8.43 8.22 1feoA8 GLY 3 HA2 0.01 0.02 0.61 -0.51 4.01 4.13 1feoA8 GLY 3 HA3 0.01 0.14 0.27 -0.51 4.01 3.91 1feoA8 LYS 4 H 0.01 0.09 0.10 -0.55 8.42 8.06 1feoA8 LYS 4 HA 0.01 -0.22 -0.11 -0.75 4.32 3.25 1feoA8 LYS 4 HB2 0.01 0.16 -0.05 -0.04 1.87 1.94 1feoA8 LYS 4 HB3 0.01 -0.17 0.02 -0.04 1.79 1.61 1feoA8 LYS 4 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1feoA8 LYS 4 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1feoA8 LYS 4 HD2 0.01 0.08 -0.14 -0.04 1.69 1.60 1feoA8 LYS 4 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1feoA8 LYS 4 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1feoA8 LYS 4 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1feoA8 GLY 5 H 0.01 0.30 0.14 -0.55 8.43 8.33 1feoA8 GLY 5 HA2 0.00 0.02 0.26 -0.51 4.01 3.79 1feoA8 GLY 5 HA3 0.00 0.16 0.76 -0.51 4.01 4.43 1feoA8 ALA 6 H 0.01 0.02 0.08 -0.55 8.40 7.97 1feoA8 ALA 6 HA 0.00 0.18 0.82 -0.75 4.34 4.59 1feoA8 ALA 6 HB3 0.00 0.06 0.00 -0.04 1.41 1.43 1feoA8 LYS 7 H 0.00 0.15 0.18 -0.55 8.42 8.19 1feoA8 LYS 7 HA -0.00 0.30 0.53 -0.75 4.32 4.39 1feoA8 LYS 7 HB2 -0.00 -0.06 0.20 -0.04 1.87 1.97 1feoA8 LYS 7 HB3 -0.00 0.08 0.05 -0.04 1.79 1.87 1feoA8 LYS 7 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 1feoA8 LYS 7 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1feoA8 LYS 7 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1feoA8 LYS 7 HD3 -0.00 -0.03 0.08 -0.04 1.68 1.68 1feoA8 LYS 7 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1feoA8 LYS 7 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1feoA8 CYS 8 H -0.01 0.54 0.23 -0.55 8.50 8.72 1feoA8 CYS 8 HA -0.01 0.23 0.74 -0.75 4.58 4.79 1feoA8 CYS 8 HB2 -0.02 -0.14 0.04 -0.04 2.97 2.82 1feoA8 CYS 8 HB3 -0.01 0.05 -0.14 -0.04 2.97 2.83 1feoA8 SER 9 H -0.03 -0.14 0.11 -0.55 8.46 7.85 1feoA8 SER 9 HA -0.02 0.33 0.90 -0.75 4.49 4.95 1feoA8 SER 9 HB2 -0.04 -0.15 0.11 -0.04 3.95 3.83 1feoA8 SER 9 HB3 -0.03 0.05 -0.04 -0.04 3.93 3.87 1feoA8 ARG 10 H -0.05 -0.22 0.08 -0.55 8.46 7.72 1feoA8 ARG 10 HA -0.04 0.12 0.33 -0.75 4.34 4.00 1feoA8 ARG 10 HB2 -0.04 0.22 -0.33 -0.04 1.90 1.71 1feoA8 ARG 10 HB3 -0.06 -0.03 -0.10 -0.04 1.80 1.58 1feoA8 ARG 10 HG2 -0.04 -0.01 -0.05 -0.04 1.67 1.54 1feoA8 ARG 10 HG3 -0.03 -0.03 0.11 -0.04 1.67 1.68 1feoA8 ARG 10 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1feoA8 ARG 10 HD3 -0.02 0.13 0.06 -0.04 3.22 3.35 1feoA8 LEU 11 H -0.11 0.10 0.06 -0.55 8.37 7.87 1feoA8 LEU 11 HA -0.19 -0.08 0.41 -0.75 4.35 3.75 1feoA8 LEU 11 HB2 -0.10 0.12 -0.45 -0.04 1.64 1.17 1feoA8 LEU 11 HB3 -0.21 0.06 0.19 -0.04 1.64 1.64 1feoA8 LEU 11 HG -0.09 -0.12 0.21 -0.04 1.64 1.59 1feoA8 LEU 11 HD13 -0.02 0.05 0.08 -0.04 0.93 0.99 1feoA8 LEU 11 HD23 -0.08 0.00 0.07 -0.04 0.89 0.84 1feoA8 MET 12 H -0.17 -0.03 0.13 -0.55 8.47 7.86 1feoA8 MET 12 HA -0.30 0.34 0.93 -0.75 4.52 4.73 1feoA8 MET 12 HB2 -0.06 -0.05 0.04 -0.04 2.15 2.04 1feoA8 MET 12 HB3 -0.05 0.15 0.15 -0.04 2.03 2.24 1feoA8 MET 12 HG2 -0.11 0.14 -0.17 -0.04 2.63 2.45 1feoA8 MET 12 HG3 -0.08 -0.31 -0.04 -0.04 2.56 2.08 1feoA8 MET 12 HE3 -0.03 0.03 -0.02 -0.04 2.10 2.03 1feoA8 TYR 13 H -0.42 -0.05 -0.23 -0.55 8.29 7.04 1feoA8 TYR 13 HA 0.00 -0.14 0.44 -0.75 4.56 4.11 1feoA8 TYR 13 HB2 0.00 0.18 0.02 -0.04 3.06 3.23 1feoA8 TYR 13 HB3 0.00 0.10 0.11 -0.04 2.98 3.15 1feoA8 TYR 13 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 1feoA8 TYR 13 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 1feoA8 ASP 14 H 0.06 -0.11 0.02 -0.55 8.40 7.81 1feoA8 ASP 14 HA 0.05 0.41 0.91 -0.75 4.63 5.24 1feoA8 ASP 14 HB2 0.02 0.14 0.09 -0.04 2.71 2.91 1feoA8 ASP 14 HB3 0.01 -0.06 -0.21 -0.04 2.70 2.40 1feoA8 CYS 15 H 0.07 0.13 0.02 -0.55 8.50 8.17 1feoA8 CYS 15 HA 0.02 0.13 0.82 -0.75 4.58 4.79 1feoA8 CYS 15 HB2 0.04 0.30 -0.44 -0.04 2.97 2.83 1feoA8 CYS 15 HB3 0.02 -0.11 -0.10 -0.04 2.97 2.75 1feoA8 CYS 16 H 0.02 0.93 0.31 -0.55 8.50 9.20 1feoA8 CYS 16 HA 0.01 0.21 0.53 -0.75 4.58 4.59 1feoA8 CYS 16 HB2 0.01 -0.00 -0.13 -0.04 2.97 2.81 1feoA8 CYS 16 HB3 0.01 -0.01 -0.06 -0.04 2.97 2.87 1feoA8 THR 17 H 0.01 -0.13 -0.08 -0.55 8.28 7.53 1feoA8 THR 17 HA 0.01 0.26 0.76 -0.75 4.39 4.66 1feoA8 THR 17 HB 0.01 0.09 0.05 -0.04 4.32 4.42 1feoA8 THR 17 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1feoA8 GLY 18 H 0.02 -0.16 -0.07 -0.55 8.43 7.67 1feoA8 GLY 18 HA2 0.01 0.30 0.77 -0.51 4.01 4.58 1feoA8 GLY 18 HA3 0.02 0.01 0.37 -0.51 4.01 3.90 1feoA8 SER 19 H 0.04 0.75 0.19 -0.55 8.46 8.90 1feoA8 SER 19 HA 0.11 0.05 0.90 -0.75 4.49 4.79 1feoA8 SER 19 HB2 0.11 0.14 0.04 -0.04 3.95 4.19 1feoA8 SER 19 HB3 0.17 -0.14 0.18 -0.04 3.93 4.11 1feoA8 CYS 20 H 0.04 0.00 0.12 -0.55 8.50 8.12 1feoA8 CYS 20 HA 0.01 -0.01 0.06 -0.75 4.58 3.89 1feoA8 CYS 20 HB2 -0.02 -0.19 -0.03 -0.04 2.97 2.69 1feoA8 CYS 20 HB3 -0.02 0.18 -0.05 -0.04 2.97 3.04 1feoA8 ARG 21 H 0.01 0.34 -0.21 -0.55 8.46 8.04 1feoA8 ARG 21 HA 0.01 0.13 0.80 -0.75 4.34 4.53 1feoA8 ARG 21 HB2 0.01 0.20 0.05 -0.04 1.90 2.12 1feoA8 ARG 21 HB3 0.01 -0.03 0.06 -0.04 1.80 1.79 1feoA8 ARG 21 HG2 0.02 0.10 -0.09 -0.04 1.67 1.66 1feoA8 ARG 21 HG3 0.02 0.22 -0.29 -0.04 1.67 1.58 1feoA8 ARG 21 HD2 0.01 -0.30 0.03 -0.04 3.22 2.93 1feoA8 ARG 21 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1feoA8 SER 22 H 0.00 0.19 0.02 -0.55 8.46 8.13 1feoA8 SER 22 HA -0.00 0.07 0.31 -0.75 4.49 4.11 1feoA8 SER 22 HB2 0.00 0.02 -0.42 -0.04 3.95 3.51 1feoA8 SER 22 HB3 0.00 0.06 0.31 -0.04 3.93 4.26 1feoA8 GLY 23 H -0.00 -0.01 -0.25 -0.55 8.43 7.62 1feoA8 GLY 23 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 1feoA8 GLY 23 HA3 -0.01 0.27 0.61 -0.51 4.01 4.37 1feoA8 LYS 24 H 0.00 0.32 -0.74 -0.55 8.42 7.45 1feoA8 LYS 24 HA 0.00 0.31 0.57 -0.75 4.32 4.45 1feoA8 LYS 24 HB2 0.00 0.10 -0.03 -0.04 1.87 1.91 1feoA8 LYS 24 HB3 0.00 0.00 -0.27 -0.04 1.79 1.48 1feoA8 LYS 24 HG2 0.00 0.06 -0.17 -0.04 1.46 1.31 1feoA8 LYS 24 HG3 -0.00 -0.11 -0.71 -0.04 1.46 0.60 1feoA8 LYS 24 HD2 0.00 0.09 -0.27 -0.04 1.69 1.47 1feoA8 LYS 24 HD3 0.00 0.06 0.00 -0.04 1.68 1.70 1feoA8 LYS 24 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1feoA8 LYS 24 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.88 1feoA8 CYS 25 H 0.01 0.73 0.11 -0.55 8.50 8.80 1feoA8 CYS 25 HA 0.02 -0.02 0.06 -0.75 4.58 3.87 1feoA8 CYS 25 HB2 0.01 -0.01 -0.10 -0.04 2.97 2.83 1feoA8 CYS 25 HB3 0.02 -0.08 -0.27 -0.04 2.97 2.59 1feoA8 GLY 26 H 0.02 0.36 0.04 -0.55 8.43 8.31 1feoA8 GLY 26 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1feoA8 GLY 26 HA3 0.01 0.21 0.26 -0.51 4.01 3.99