============================================================================= 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 -3.207 -8.408 -1.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA18 CYS 1 HA 0.02 0.04 0.03 -0.75 4.58 3.91 1feoA18 CYS 1 HB2 0.02 -0.25 -0.70 -0.04 2.97 1.99 1feoA18 CYS 1 HB3 0.02 0.09 -0.48 -0.04 2.97 2.56 1feoA18 LYS 2 H 0.01 0.21 0.42 -0.55 8.42 8.51 1feoA18 LYS 2 HA 0.01 0.24 0.95 -0.75 4.32 4.76 1feoA18 LYS 2 HB2 0.01 0.06 -0.02 -0.04 1.87 1.87 1feoA18 LYS 2 HB3 0.00 -0.05 -0.09 -0.04 1.79 1.62 1feoA18 LYS 2 HG2 0.00 0.12 -0.09 -0.04 1.46 1.45 1feoA18 LYS 2 HG3 0.00 0.05 -0.05 -0.04 1.46 1.42 1feoA18 LYS 2 HD2 0.00 0.01 0.04 -0.04 1.69 1.69 1feoA18 LYS 2 HD3 0.00 -0.13 0.12 -0.04 1.68 1.64 1feoA18 LYS 2 HE2 0.00 -0.08 0.16 -0.04 2.99 3.03 1feoA18 LYS 2 HE3 0.00 0.16 0.10 -0.04 2.99 3.21 1feoA18 GLY 3 H 0.00 0.19 0.11 -0.55 8.43 8.19 1feoA18 GLY 3 HA2 0.01 -0.00 0.46 -0.51 4.01 3.96 1feoA18 GLY 3 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 1feoA18 LYS 4 H 0.01 0.08 0.15 -0.55 8.42 8.10 1feoA18 LYS 4 HA 0.01 -0.22 0.14 -0.75 4.32 3.49 1feoA18 LYS 4 HB2 0.01 0.42 -0.05 -0.04 1.87 2.21 1feoA18 LYS 4 HB3 0.01 -0.21 0.05 -0.04 1.79 1.60 1feoA18 LYS 4 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 1feoA18 LYS 4 HG3 0.00 -0.06 0.07 -0.04 1.46 1.44 1feoA18 LYS 4 HD2 0.00 0.03 -0.05 -0.04 1.69 1.64 1feoA18 LYS 4 HD3 0.00 0.08 -0.05 -0.04 1.68 1.68 1feoA18 LYS 4 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1feoA18 LYS 4 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 1feoA18 GLY 5 H 0.00 0.37 0.23 -0.55 8.43 8.49 1feoA18 GLY 5 HA2 0.00 0.03 0.27 -0.51 4.01 3.81 1feoA18 GLY 5 HA3 0.00 0.11 0.65 -0.51 4.01 4.26 1feoA18 ALA 6 H 0.00 -0.00 0.07 -0.55 8.40 7.92 1feoA18 ALA 6 HA -0.00 0.17 0.85 -0.75 4.34 4.61 1feoA18 ALA 6 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1feoA18 LYS 7 H -0.00 0.14 0.17 -0.55 8.42 8.17 1feoA18 LYS 7 HA -0.01 0.31 0.55 -0.75 4.32 4.42 1feoA18 LYS 7 HB2 -0.00 -0.03 0.19 -0.04 1.87 1.99 1feoA18 LYS 7 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.82 1feoA18 LYS 7 HG2 -0.01 0.11 0.16 -0.04 1.46 1.68 1feoA18 LYS 7 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1feoA18 LYS 7 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1feoA18 LYS 7 HD3 -0.01 0.16 0.06 -0.04 1.68 1.85 1feoA18 LYS 7 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1feoA18 LYS 7 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 1feoA18 CYS 8 H -0.01 0.47 0.23 -0.55 8.50 8.64 1feoA18 CYS 8 HA -0.01 0.28 0.80 -0.75 4.58 4.89 1feoA18 CYS 8 HB2 -0.03 -0.07 -0.04 -0.04 2.97 2.79 1feoA18 CYS 8 HB3 -0.02 0.06 -0.20 -0.04 2.97 2.76 1feoA18 SER 9 H -0.04 0.06 -0.09 -0.55 8.46 7.84 1feoA18 SER 9 HA -0.02 0.30 0.95 -0.75 4.49 4.97 1feoA18 SER 9 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1feoA18 SER 9 HB3 -0.03 0.03 0.14 -0.04 3.93 4.03 1feoA18 ARG 10 H -0.03 0.24 -0.23 -0.55 8.46 7.88 1feoA18 ARG 10 HA -0.04 0.03 0.34 -0.75 4.34 3.92 1feoA18 ARG 10 HB2 -0.04 0.08 -0.45 -0.04 1.90 1.45 1feoA18 ARG 10 HB3 -0.05 0.08 0.13 -0.04 1.80 1.92 1feoA18 ARG 10 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1feoA18 ARG 10 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1feoA18 ARG 10 HD2 -0.02 -0.00 -0.09 -0.04 3.22 3.06 1feoA18 ARG 10 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 1feoA18 LEU 11 H -0.09 0.82 -0.11 -0.55 8.37 8.44 1feoA18 LEU 11 HA -0.18 -0.21 0.32 -0.75 4.35 3.54 1feoA18 LEU 11 HB2 -0.11 0.10 -0.47 -0.04 1.64 1.12 1feoA18 LEU 11 HB3 -0.22 0.05 0.08 -0.04 1.64 1.52 1feoA18 LEU 11 HG -0.13 -0.10 0.17 -0.04 1.64 1.54 1feoA18 LEU 11 HD13 -0.06 0.00 0.01 -0.04 0.93 0.85 1feoA18 LEU 11 HD23 -0.40 -0.03 0.01 -0.04 0.89 0.43 1feoA18 MET 12 H -0.19 -0.05 0.05 -0.55 8.47 7.73 1feoA18 MET 12 HA -0.21 0.26 0.75 -0.75 4.52 4.57 1feoA18 MET 12 HB2 -0.05 -0.08 -0.03 -0.04 2.15 1.95 1feoA18 MET 12 HB3 -0.02 0.10 0.15 -0.04 2.03 2.22 1feoA18 MET 12 HG2 -0.08 0.25 -0.13 -0.04 2.63 2.63 1feoA18 MET 12 HG3 -0.07 -0.01 -0.26 -0.04 2.56 2.18 1feoA18 MET 12 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 1feoA18 TYR 13 H -0.48 -0.05 0.07 -0.55 8.29 7.28 1feoA18 TYR 13 HA 0.00 -0.14 0.48 -0.75 4.56 4.14 1feoA18 TYR 13 HB2 0.00 0.20 0.01 -0.04 3.06 3.22 1feoA18 TYR 13 HB3 0.00 0.09 0.12 -0.04 2.98 3.15 1feoA18 TYR 13 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 1feoA18 TYR 13 HE2 0.00 0.03 -0.02 -0.04 6.85 6.81 1feoA18 ASP 14 H 0.04 -0.11 0.01 -0.55 8.40 7.79 1feoA18 ASP 14 HA 0.05 0.37 0.83 -0.75 4.63 5.13 1feoA18 ASP 14 HB2 0.02 0.13 0.08 -0.04 2.71 2.90 1feoA18 ASP 14 HB3 0.01 0.00 -0.27 -0.04 2.70 2.40 1feoA18 CYS 15 H 0.06 0.14 0.06 -0.55 8.50 8.21 1feoA18 CYS 15 HA 0.02 0.15 0.82 -0.75 4.58 4.82 1feoA18 CYS 15 HB2 0.04 0.25 -0.35 -0.04 2.97 2.86 1feoA18 CYS 15 HB3 0.02 -0.10 -0.03 -0.04 2.97 2.82 1feoA18 CYS 16 H 0.02 0.51 0.21 -0.55 8.50 8.69 1feoA18 CYS 16 HA 0.01 0.23 0.54 -0.75 4.58 4.61 1feoA18 CYS 16 HB2 0.01 -0.02 -0.05 -0.04 2.97 2.87 1feoA18 CYS 16 HB3 0.01 0.00 -0.04 -0.04 2.97 2.90 1feoA18 THR 17 H 0.02 -0.15 -0.10 -0.55 8.28 7.50 1feoA18 THR 17 HA 0.01 0.25 0.76 -0.75 4.39 4.67 1feoA18 THR 17 HB 0.01 0.09 0.03 -0.04 4.32 4.41 1feoA18 THR 17 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 1feoA18 GLY 18 H 0.02 -0.12 -0.07 -0.55 8.43 7.71 1feoA18 GLY 18 HA2 0.03 0.31 0.74 -0.51 4.01 4.57 1feoA18 GLY 18 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 1feoA18 SER 19 H 0.05 0.21 0.18 -0.55 8.46 8.36 1feoA18 SER 19 HA 0.12 0.13 1.01 -0.75 4.49 5.00 1feoA18 SER 19 HB2 0.11 0.13 0.08 -0.04 3.95 4.23 1feoA18 SER 19 HB3 0.13 -0.15 0.23 -0.04 3.93 4.10 1feoA18 CYS 20 H -0.02 0.04 0.16 -0.55 8.50 8.13 1feoA18 CYS 20 HA -0.01 0.05 0.18 -0.75 4.58 4.06 1feoA18 CYS 20 HB2 -0.06 -0.17 -0.02 -0.04 2.97 2.67 1feoA18 CYS 20 HB3 -0.06 0.16 -0.04 -0.04 2.97 2.98 1feoA18 ARG 21 H -0.01 0.44 -0.06 -0.55 8.46 8.28 1feoA18 ARG 21 HA -0.00 0.07 0.66 -0.75 4.34 4.32 1feoA18 ARG 21 HB2 0.00 0.14 0.06 -0.04 1.90 2.06 1feoA18 ARG 21 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 1feoA18 ARG 21 HG2 0.01 0.16 -0.12 -0.04 1.67 1.68 1feoA18 ARG 21 HG3 0.01 -0.01 -0.68 -0.04 1.67 0.95 1feoA18 ARG 21 HD2 0.02 -0.17 0.01 -0.04 3.22 3.03 1feoA18 ARG 21 HD3 0.01 0.07 -0.02 -0.04 3.22 3.24 1feoA18 SER 22 H -0.01 0.18 0.09 -0.55 8.46 8.18 1feoA18 SER 22 HA -0.01 0.06 0.33 -0.75 4.49 4.12 1feoA18 SER 22 HB2 -0.00 0.02 -0.41 -0.04 3.95 3.51 1feoA18 SER 22 HB3 -0.00 0.07 0.32 -0.04 3.93 4.28 1feoA18 GLY 23 H -0.02 0.01 -0.18 -0.55 8.43 7.70 1feoA18 GLY 23 HA2 -0.02 -0.06 0.23 -0.51 4.01 3.64 1feoA18 GLY 23 HA3 -0.01 0.24 0.59 -0.51 4.01 4.31 1feoA18 LYS 24 H -0.01 0.27 -0.73 -0.55 8.42 7.40 1feoA18 LYS 24 HA -0.01 0.31 0.58 -0.75 4.32 4.45 1feoA18 LYS 24 HB2 -0.00 0.13 -0.07 -0.04 1.87 1.89 1feoA18 LYS 24 HB3 -0.00 -0.04 -0.28 -0.04 1.79 1.43 1feoA18 LYS 24 HG2 -0.01 -0.17 -0.81 -0.04 1.46 0.43 1feoA18 LYS 24 HG3 -0.00 0.06 -0.16 -0.04 1.46 1.31 1feoA18 LYS 24 HD2 -0.00 0.14 -0.34 -0.04 1.69 1.44 1feoA18 LYS 24 HD3 -0.00 -0.06 -0.18 -0.04 1.68 1.39 1feoA18 LYS 24 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1feoA18 LYS 24 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1feoA18 CYS 25 H -0.00 0.59 0.11 -0.55 8.50 8.65 1feoA18 CYS 25 HA 0.01 -0.03 0.21 -0.75 4.58 4.02 1feoA18 CYS 25 HB2 0.01 -0.01 -0.02 -0.04 2.97 2.90 1feoA18 CYS 25 HB3 0.01 -0.09 -0.15 -0.04 2.97 2.70 1feoA18 GLY 26 H 0.02 0.57 0.17 -0.55 8.43 8.64 1feoA18 GLY 26 HA2 0.01 0.16 0.18 -0.51 4.01 3.85 1feoA18 GLY 26 HA3 0.02 -0.02 0.24 -0.51 4.01 3.74