============================================================================= 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 -1.969 -8.953 -2.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA7 CYS 1 HA 0.01 0.06 0.03 -0.75 4.58 3.92 1feoA7 CYS 1 HB2 0.01 -0.27 -0.79 -0.04 2.97 1.88 1feoA7 CYS 1 HB3 0.02 0.08 -0.47 -0.04 2.97 2.56 1feoA7 LYS 2 H 0.00 0.32 0.45 -0.55 8.42 8.64 1feoA7 LYS 2 HA 0.00 0.22 0.97 -0.75 4.32 4.76 1feoA7 LYS 2 HB2 0.00 0.08 -0.00 -0.04 1.87 1.91 1feoA7 LYS 2 HB3 -0.00 -0.07 -0.10 -0.04 1.79 1.58 1feoA7 LYS 2 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 1feoA7 LYS 2 HG3 0.00 -0.05 0.11 -0.04 1.46 1.48 1feoA7 LYS 2 HD2 0.00 0.08 -0.29 -0.04 1.69 1.44 1feoA7 LYS 2 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1feoA7 LYS 2 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 1feoA7 LYS 2 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1feoA7 GLY 3 H -0.00 0.21 0.11 -0.55 8.43 8.19 1feoA7 GLY 3 HA2 -0.00 -0.04 0.40 -0.51 4.01 3.86 1feoA7 GLY 3 HA3 -0.00 0.13 0.28 -0.51 4.01 3.90 1feoA7 LYS 4 H -0.01 0.06 0.13 -0.55 8.42 8.05 1feoA7 LYS 4 HA -0.02 -0.19 0.06 -0.75 4.32 3.43 1feoA7 LYS 4 HB2 -0.01 0.12 -0.05 -0.04 1.87 1.89 1feoA7 LYS 4 HB3 -0.01 -0.15 0.06 -0.04 1.79 1.65 1feoA7 LYS 4 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.45 1feoA7 LYS 4 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1feoA7 LYS 4 HD2 -0.01 0.06 -0.07 -0.04 1.69 1.63 1feoA7 LYS 4 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1feoA7 LYS 4 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1feoA7 LYS 4 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1feoA7 GLY 5 H -0.01 0.48 0.18 -0.55 8.43 8.53 1feoA7 GLY 5 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1feoA7 GLY 5 HA3 -0.01 0.12 0.64 -0.51 4.01 4.25 1feoA7 ALA 6 H -0.01 0.01 0.04 -0.55 8.40 7.90 1feoA7 ALA 6 HA -0.00 0.17 0.90 -0.75 4.34 4.66 1feoA7 ALA 6 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1feoA7 LYS 7 H -0.00 0.13 0.16 -0.55 8.42 8.16 1feoA7 LYS 7 HA -0.00 0.33 0.53 -0.75 4.32 4.42 1feoA7 LYS 7 HB2 -0.00 -0.04 0.19 -0.04 1.87 1.98 1feoA7 LYS 7 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1feoA7 LYS 7 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 1feoA7 LYS 7 HG3 -0.00 0.11 0.12 -0.04 1.46 1.65 1feoA7 LYS 7 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1feoA7 LYS 7 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1feoA7 LYS 7 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 1feoA7 LYS 7 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.98 1feoA7 CYS 8 H -0.00 0.60 0.33 -0.55 8.50 8.88 1feoA7 CYS 8 HA 0.00 0.22 0.85 -0.75 4.58 4.90 1feoA7 CYS 8 HB2 -0.00 -0.18 0.05 -0.04 2.97 2.80 1feoA7 CYS 8 HB3 -0.00 0.08 -0.10 -0.04 2.97 2.90 1feoA7 SER 9 H 0.01 0.06 0.04 -0.55 8.46 8.03 1feoA7 SER 9 HA 0.01 0.22 0.51 -0.75 4.49 4.48 1feoA7 SER 9 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.90 1feoA7 SER 9 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.89 1feoA7 ARG 10 H 0.01 0.20 0.02 -0.55 8.46 8.15 1feoA7 ARG 10 HA 0.01 0.06 0.45 -0.75 4.34 4.10 1feoA7 ARG 10 HB2 0.02 0.01 0.17 -0.04 1.90 2.05 1feoA7 ARG 10 HB3 0.02 0.06 0.15 -0.04 1.80 1.98 1feoA7 ARG 10 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 1feoA7 ARG 10 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 1feoA7 ARG 10 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1feoA7 ARG 10 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 1feoA7 LEU 11 H 0.01 0.38 0.13 -0.55 8.37 8.35 1feoA7 LEU 11 HA 0.01 -0.20 0.40 -0.75 4.35 3.80 1feoA7 LEU 11 HB2 0.04 0.14 -0.24 -0.04 1.64 1.54 1feoA7 LEU 11 HB3 0.08 0.04 0.14 -0.04 1.64 1.86 1feoA7 LEU 11 HG 0.01 0.06 -0.00 -0.04 1.64 1.67 1feoA7 LEU 11 HD13 -0.07 -0.02 0.08 -0.04 0.93 0.88 1feoA7 LEU 11 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.72 1feoA7 MET 12 H 0.06 -0.04 -0.04 -0.55 8.47 7.90 1feoA7 MET 12 HA 0.15 0.33 0.81 -0.75 4.52 5.05 1feoA7 MET 12 HB2 0.05 -0.13 -0.13 -0.04 2.15 1.90 1feoA7 MET 12 HB3 0.06 0.11 0.07 -0.04 2.03 2.22 1feoA7 MET 12 HG2 0.05 0.30 -0.33 -0.04 2.63 2.61 1feoA7 MET 12 HG3 0.04 -0.23 -0.60 -0.04 2.56 1.72 1feoA7 MET 12 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1feoA7 TYR 13 H 0.15 -0.06 0.01 -0.55 8.29 7.83 1feoA7 TYR 13 HA 0.00 -0.07 0.46 -0.75 4.56 4.19 1feoA7 TYR 13 HB2 0.00 0.16 -0.27 -0.04 3.06 2.92 1feoA7 TYR 13 HB3 0.00 0.09 0.15 -0.04 2.98 3.18 1feoA7 TYR 13 HD2 0.00 -0.03 -0.12 -0.04 7.15 6.95 1feoA7 TYR 13 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 1feoA7 ASP 14 H 0.01 -0.12 0.07 -0.55 8.40 7.81 1feoA7 ASP 14 HA 0.05 0.36 0.80 -0.75 4.63 5.09 1feoA7 ASP 14 HB2 0.02 0.12 0.10 -0.04 2.71 2.92 1feoA7 ASP 14 HB3 0.04 0.02 -0.28 -0.04 2.70 2.43 1feoA7 CYS 15 H -0.01 0.13 0.10 -0.55 8.50 8.17 1feoA7 CYS 15 HA -0.01 0.21 0.90 -0.75 4.58 4.93 1feoA7 CYS 15 HB2 -0.05 0.30 -0.40 -0.04 2.97 2.78 1feoA7 CYS 15 HB3 -0.03 -0.10 -0.02 -0.04 2.97 2.77 1feoA7 CYS 16 H -0.01 0.47 0.11 -0.55 8.50 8.52 1feoA7 CYS 16 HA 0.00 0.24 0.52 -0.75 4.58 4.59 1feoA7 CYS 16 HB2 -0.00 -0.08 -0.17 -0.04 2.97 2.67 1feoA7 CYS 16 HB3 -0.00 0.02 -0.07 -0.04 2.97 2.88 1feoA7 THR 17 H -0.02 -0.14 -0.11 -0.55 8.28 7.47 1feoA7 THR 17 HA -0.01 0.26 0.78 -0.75 4.39 4.67 1feoA7 THR 17 HB -0.01 0.09 0.04 -0.04 4.32 4.40 1feoA7 THR 17 HG23 -0.01 0.01 0.01 -0.04 1.22 1.18 1feoA7 GLY 18 H -0.04 -0.16 -0.05 -0.55 8.43 7.63 1feoA7 GLY 18 HA2 -0.05 0.29 0.78 -0.51 4.01 4.51 1feoA7 GLY 18 HA3 -0.06 0.07 0.38 -0.51 4.01 3.89 1feoA7 SER 19 H -0.10 0.71 0.21 -0.55 8.46 8.73 1feoA7 SER 19 HA -0.19 0.06 0.98 -0.75 4.49 4.58 1feoA7 SER 19 HB2 -0.25 0.10 0.05 -0.04 3.95 3.80 1feoA7 SER 19 HB3 -0.25 0.01 0.16 -0.04 3.93 3.81 1feoA7 CYS 20 H -0.11 -0.02 0.18 -0.55 8.50 8.00 1feoA7 CYS 20 HA -0.04 0.02 0.14 -0.75 4.58 3.95 1feoA7 CYS 20 HB2 -0.03 -0.16 0.14 -0.04 2.97 2.89 1feoA7 CYS 20 HB3 -0.03 0.01 0.03 -0.04 2.97 2.95 1feoA7 ARG 21 H -0.02 0.35 -0.16 -0.55 8.46 8.08 1feoA7 ARG 21 HA -0.03 0.10 0.77 -0.75 4.34 4.44 1feoA7 ARG 21 HB2 -0.02 0.17 0.08 -0.04 1.90 2.09 1feoA7 ARG 21 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 1feoA7 ARG 21 HG2 -0.04 0.09 -0.09 -0.04 1.67 1.59 1feoA7 ARG 21 HG3 -0.04 0.16 -0.38 -0.04 1.67 1.37 1feoA7 ARG 21 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 1feoA7 ARG 21 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 1feoA7 SER 22 H -0.01 0.17 0.04 -0.55 8.46 8.11 1feoA7 SER 22 HA -0.01 0.05 0.32 -0.75 4.49 4.10 1feoA7 SER 22 HB2 -0.01 0.08 -0.43 -0.04 3.95 3.56 1feoA7 SER 22 HB3 -0.01 0.04 0.32 -0.04 3.93 4.24 1feoA7 GLY 23 H -0.01 -0.02 -0.19 -0.55 8.43 7.66 1feoA7 GLY 23 HA2 -0.00 0.08 0.24 -0.51 4.01 3.82 1feoA7 GLY 23 HA3 -0.00 0.22 0.61 -0.51 4.01 4.33 1feoA7 LYS 24 H -0.01 0.28 -0.77 -0.55 8.42 7.36 1feoA7 LYS 24 HA -0.01 0.27 0.57 -0.75 4.32 4.40 1feoA7 LYS 24 HB2 -0.01 0.10 -0.02 -0.04 1.87 1.90 1feoA7 LYS 24 HB3 -0.01 -0.00 -0.23 -0.04 1.79 1.51 1feoA7 LYS 24 HG2 -0.01 -0.09 -0.67 -0.04 1.46 0.66 1feoA7 LYS 24 HG3 -0.01 0.12 -0.16 -0.04 1.46 1.38 1feoA7 LYS 24 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.61 1feoA7 LYS 24 HD3 -0.00 0.06 -0.12 -0.04 1.68 1.57 1feoA7 LYS 24 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1feoA7 LYS 24 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 1feoA7 CYS 25 H -0.01 0.66 0.10 -0.55 8.50 8.69 1feoA7 CYS 25 HA -0.03 -0.03 0.14 -0.75 4.58 3.91 1feoA7 CYS 25 HB2 -0.01 0.01 -0.05 -0.04 2.97 2.87 1feoA7 CYS 25 HB3 -0.02 -0.10 -0.15 -0.04 2.97 2.65 1feoA7 GLY 26 H -0.04 0.42 0.08 -0.55 8.43 8.34 1feoA7 GLY 26 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 1feoA7 GLY 26 HA3 -0.03 0.18 0.22 -0.51 4.01 3.87