============================================================================= 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 -2.639 -8.524 -1.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA13 CYS 1 HA 0.02 0.05 -0.00 -0.75 4.58 3.89 1feoA13 CYS 1 HB2 0.02 -0.27 -0.77 -0.04 2.97 1.91 1feoA13 CYS 1 HB3 0.02 0.11 -0.45 -0.04 2.97 2.61 1feoA13 LYS 2 H 0.01 0.24 0.43 -0.55 8.42 8.54 1feoA13 LYS 2 HA 0.00 0.22 0.97 -0.75 4.32 4.76 1feoA13 LYS 2 HB2 0.00 0.09 -0.01 -0.04 1.87 1.91 1feoA13 LYS 2 HB3 -0.00 -0.08 -0.08 -0.04 1.79 1.59 1feoA13 LYS 2 HG2 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1feoA13 LYS 2 HG3 0.00 -0.07 0.13 -0.04 1.46 1.48 1feoA13 LYS 2 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1feoA13 LYS 2 HD3 0.00 0.02 -0.15 -0.04 1.68 1.51 1feoA13 LYS 2 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1feoA13 LYS 2 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1feoA13 GLY 3 H 0.00 0.20 0.11 -0.55 8.43 8.19 1feoA13 GLY 3 HA2 0.00 -0.03 0.42 -0.51 4.01 3.89 1feoA13 GLY 3 HA3 0.00 0.11 0.29 -0.51 4.01 3.90 1feoA13 LYS 4 H 0.00 0.06 0.15 -0.55 8.42 8.08 1feoA13 LYS 4 HA -0.00 -0.17 0.08 -0.75 4.32 3.46 1feoA13 LYS 4 HB2 -0.00 0.12 -0.04 -0.04 1.87 1.90 1feoA13 LYS 4 HB3 0.00 -0.14 0.06 -0.04 1.79 1.67 1feoA13 LYS 4 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1feoA13 LYS 4 HG3 -0.00 -0.07 0.07 -0.04 1.46 1.41 1feoA13 LYS 4 HD2 -0.00 0.05 -0.15 -0.04 1.69 1.55 1feoA13 LYS 4 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1feoA13 LYS 4 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1feoA13 LYS 4 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 1feoA13 GLY 5 H -0.01 0.56 0.14 -0.55 8.43 8.57 1feoA13 GLY 5 HA2 -0.01 0.01 0.25 -0.51 4.01 3.76 1feoA13 GLY 5 HA3 -0.00 0.11 0.60 -0.51 4.01 4.21 1feoA13 ALA 6 H -0.01 0.03 -0.00 -0.55 8.40 7.87 1feoA13 ALA 6 HA -0.00 0.16 0.88 -0.75 4.34 4.62 1feoA13 ALA 6 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 1feoA13 LYS 7 H -0.01 0.15 0.16 -0.55 8.42 8.17 1feoA13 LYS 7 HA -0.01 0.29 0.51 -0.75 4.32 4.36 1feoA13 LYS 7 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.98 1feoA13 LYS 7 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 1feoA13 LYS 7 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.37 1feoA13 LYS 7 HG3 -0.01 0.20 -0.11 -0.04 1.46 1.50 1feoA13 LYS 7 HD2 -0.01 0.15 0.14 -0.04 1.69 1.93 1feoA13 LYS 7 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.63 1feoA13 LYS 7 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 1feoA13 LYS 7 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 1feoA13 CYS 8 H -0.02 0.45 0.26 -0.55 8.50 8.65 1feoA13 CYS 8 HA -0.01 0.25 0.85 -0.75 4.58 4.92 1feoA13 CYS 8 HB2 -0.03 -0.09 0.07 -0.04 2.97 2.88 1feoA13 CYS 8 HB3 -0.03 0.01 -0.06 -0.04 2.97 2.85 1feoA13 SER 9 H -0.02 0.00 0.05 -0.55 8.46 7.95 1feoA13 SER 9 HA -0.01 0.32 0.89 -0.75 4.49 4.94 1feoA13 SER 9 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.82 1feoA13 SER 9 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.86 1feoA13 ARG 10 H -0.01 0.21 0.02 -0.55 8.46 8.13 1feoA13 ARG 10 HA -0.02 0.05 0.38 -0.75 4.34 3.99 1feoA13 ARG 10 HB2 -0.00 0.01 0.17 -0.04 1.90 2.03 1feoA13 ARG 10 HB3 -0.00 0.07 0.19 -0.04 1.80 2.01 1feoA13 ARG 10 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 1feoA13 ARG 10 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 1feoA13 ARG 10 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1feoA13 ARG 10 HD3 -0.00 0.02 0.05 -0.04 3.22 3.24 1feoA13 LEU 11 H -0.05 0.54 0.32 -0.55 8.37 8.63 1feoA13 LEU 11 HA -0.15 -0.18 0.42 -0.75 4.35 3.69 1feoA13 LEU 11 HB2 -0.06 -0.03 -0.08 -0.04 1.64 1.42 1feoA13 LEU 11 HB3 -0.03 0.20 0.13 -0.04 1.64 1.90 1feoA13 LEU 11 HG -0.08 0.05 0.02 -0.04 1.64 1.59 1feoA13 LEU 11 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1feoA13 LEU 11 HD23 -0.30 -0.04 0.09 -0.04 0.89 0.60 1feoA13 MET 12 H -0.09 -0.09 0.05 -0.55 8.47 7.79 1feoA13 MET 12 HA 0.11 0.28 0.65 -0.75 4.52 4.80 1feoA13 MET 12 HB2 0.02 -0.11 -0.17 -0.04 2.15 1.85 1feoA13 MET 12 HB3 0.05 0.10 0.05 -0.04 2.03 2.18 1feoA13 MET 12 HG2 0.03 0.40 -0.37 -0.04 2.63 2.65 1feoA13 MET 12 HG3 0.00 -0.26 -0.87 -0.04 2.56 1.39 1feoA13 MET 12 HE3 0.02 0.03 -0.03 -0.04 2.10 2.07 1feoA13 TYR 13 H -0.25 -0.09 0.09 -0.55 8.29 7.50 1feoA13 TYR 13 HA 0.00 -0.11 0.46 -0.75 4.56 4.16 1feoA13 TYR 13 HB2 0.00 0.16 -0.18 -0.04 3.06 3.00 1feoA13 TYR 13 HB3 0.00 0.10 0.12 -0.04 2.98 3.16 1feoA13 TYR 13 HD2 0.00 0.05 -0.13 -0.04 7.15 7.03 1feoA13 TYR 13 HE2 0.00 0.04 -0.04 -0.04 6.85 6.81 1feoA13 ASP 14 H 0.01 -0.08 0.01 -0.55 8.40 7.79 1feoA13 ASP 14 HA 0.05 0.36 0.84 -0.75 4.63 5.13 1feoA13 ASP 14 HB2 0.02 0.12 0.09 -0.04 2.71 2.90 1feoA13 ASP 14 HB3 0.03 0.01 -0.27 -0.04 2.70 2.42 1feoA13 CYS 15 H 0.04 0.17 0.07 -0.55 8.50 8.23 1feoA13 CYS 15 HA 0.01 0.18 0.91 -0.75 4.58 4.92 1feoA13 CYS 15 HB2 0.01 0.27 -0.22 -0.04 2.97 2.99 1feoA13 CYS 15 HB3 0.00 -0.13 0.05 -0.04 2.97 2.85 1feoA13 CYS 16 H 0.01 0.42 0.17 -0.55 8.50 8.55 1feoA13 CYS 16 HA 0.02 0.24 0.55 -0.75 4.58 4.63 1feoA13 CYS 16 HB2 0.01 -0.06 -0.08 -0.04 2.97 2.79 1feoA13 CYS 16 HB3 0.01 0.01 -0.05 -0.04 2.97 2.90 1feoA13 THR 17 H 0.01 -0.13 -0.08 -0.55 8.28 7.53 1feoA13 THR 17 HA 0.01 0.25 0.75 -0.75 4.39 4.65 1feoA13 THR 17 HB 0.01 0.08 0.05 -0.04 4.32 4.41 1feoA13 THR 17 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1feoA13 GLY 18 H 0.01 -0.11 -0.05 -0.55 8.43 7.73 1feoA13 GLY 18 HA2 0.05 0.27 0.66 -0.51 4.01 4.49 1feoA13 GLY 18 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 1feoA13 SER 19 H -0.00 0.32 0.15 -0.55 8.46 8.38 1feoA13 SER 19 HA -0.08 0.13 1.03 -0.75 4.49 4.82 1feoA13 SER 19 HB2 -0.05 0.07 0.11 -0.04 3.95 4.03 1feoA13 SER 19 HB3 -0.18 0.06 0.22 -0.04 3.93 3.99 1feoA13 CYS 20 H -0.19 0.07 0.19 -0.55 8.50 8.02 1feoA13 CYS 20 HA -0.06 0.04 0.33 -0.75 4.58 4.14 1feoA13 CYS 20 HB2 -0.11 -0.09 0.12 -0.04 2.97 2.85 1feoA13 CYS 20 HB3 -0.09 0.04 -0.01 -0.04 2.97 2.87 1feoA13 ARG 21 H -0.03 0.30 -0.21 -0.55 8.46 7.97 1feoA13 ARG 21 HA -0.03 0.15 0.84 -0.75 4.34 4.54 1feoA13 ARG 21 HB2 -0.02 0.25 0.08 -0.04 1.90 2.17 1feoA13 ARG 21 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.78 1feoA13 ARG 21 HG2 -0.02 0.08 -0.14 -0.04 1.67 1.55 1feoA13 ARG 21 HG3 -0.02 0.03 -0.44 -0.04 1.67 1.19 1feoA13 ARG 21 HD2 -0.01 -0.10 -0.01 -0.04 3.22 3.06 1feoA13 ARG 21 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1feoA13 SER 22 H -0.03 0.17 0.01 -0.55 8.46 8.06 1feoA13 SER 22 HA -0.02 0.06 0.30 -0.75 4.49 4.08 1feoA13 SER 22 HB2 -0.01 0.07 -0.44 -0.04 3.95 3.52 1feoA13 SER 22 HB3 -0.01 0.05 0.31 -0.04 3.93 4.23 1feoA13 GLY 23 H -0.03 -0.03 -0.21 -0.55 8.43 7.61 1feoA13 GLY 23 HA2 -0.02 0.00 0.20 -0.51 4.01 3.68 1feoA13 GLY 23 HA3 -0.02 0.26 0.62 -0.51 4.01 4.36 1feoA13 LYS 24 H -0.02 0.25 -0.72 -0.55 8.42 7.37 1feoA13 LYS 24 HA -0.01 0.24 0.55 -0.75 4.32 4.34 1feoA13 LYS 24 HB2 -0.01 0.09 -0.00 -0.04 1.87 1.90 1feoA13 LYS 24 HB3 -0.01 0.04 -0.25 -0.04 1.79 1.54 1feoA13 LYS 24 HG2 -0.01 0.02 -0.47 -0.04 1.46 0.96 1feoA13 LYS 24 HG3 -0.01 0.07 -0.34 -0.04 1.46 1.14 1feoA13 LYS 24 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1feoA13 LYS 24 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1feoA13 LYS 24 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1feoA13 LYS 24 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1feoA13 CYS 25 H -0.02 0.62 0.04 -0.55 8.50 8.60 1feoA13 CYS 25 HA -0.03 0.01 0.28 -0.75 4.58 4.10 1feoA13 CYS 25 HB2 -0.01 0.00 -0.04 -0.04 2.97 2.89 1feoA13 CYS 25 HB3 -0.01 -0.08 -0.11 -0.04 2.97 2.74 1feoA13 GLY 26 H -0.02 0.65 0.22 -0.55 8.43 8.74 1feoA13 GLY 26 HA2 -0.01 0.01 0.23 -0.51 4.01 3.74 1feoA13 GLY 26 HA3 -0.01 0.20 0.29 -0.51 4.01 3.98