============================================================================= 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 -2.716 -8.535 -1.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA14 CYS 1 HA 0.02 0.01 0.03 -0.75 4.58 3.89 1feoA14 CYS 1 HB2 0.02 -0.24 -0.79 -0.04 2.97 1.92 1feoA14 CYS 1 HB3 0.03 0.09 -0.45 -0.04 2.97 2.60 1feoA14 LYS 2 H 0.02 0.28 0.42 -0.55 8.42 8.58 1feoA14 LYS 2 HA 0.01 0.26 0.93 -0.75 4.32 4.76 1feoA14 LYS 2 HB2 0.01 0.10 -0.03 -0.04 1.87 1.91 1feoA14 LYS 2 HB3 0.01 -0.09 -0.08 -0.04 1.79 1.58 1feoA14 LYS 2 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1feoA14 LYS 2 HG3 0.01 -0.10 0.10 -0.04 1.46 1.43 1feoA14 LYS 2 HD2 0.01 0.03 0.09 -0.04 1.69 1.78 1feoA14 LYS 2 HD3 0.01 0.08 -0.35 -0.04 1.68 1.38 1feoA14 LYS 2 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1feoA14 LYS 2 HE3 0.00 -0.04 0.01 -0.04 2.99 2.91 1feoA14 GLY 3 H 0.01 0.21 0.10 -0.55 8.43 8.20 1feoA14 GLY 3 HA2 0.01 0.02 0.56 -0.51 4.01 4.08 1feoA14 GLY 3 HA3 0.01 0.13 0.26 -0.51 4.01 3.90 1feoA14 LYS 4 H 0.01 0.09 0.10 -0.55 8.42 8.07 1feoA14 LYS 4 HA 0.01 -0.21 -0.05 -0.75 4.32 3.31 1feoA14 LYS 4 HB2 0.01 0.15 -0.07 -0.04 1.87 1.92 1feoA14 LYS 4 HB3 0.01 -0.17 0.02 -0.04 1.79 1.61 1feoA14 LYS 4 HG2 0.01 -0.08 0.08 -0.04 1.46 1.43 1feoA14 LYS 4 HG3 0.01 0.09 0.00 -0.04 1.46 1.52 1feoA14 LYS 4 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1feoA14 LYS 4 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1feoA14 LYS 4 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1feoA14 LYS 4 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1feoA14 GLY 5 H 0.00 0.25 0.15 -0.55 8.43 8.29 1feoA14 GLY 5 HA2 0.00 0.03 0.26 -0.51 4.01 3.78 1feoA14 GLY 5 HA3 0.00 0.15 0.74 -0.51 4.01 4.40 1feoA14 ALA 6 H 0.00 -0.00 0.10 -0.55 8.40 7.95 1feoA14 ALA 6 HA 0.00 0.19 0.86 -0.75 4.34 4.64 1feoA14 ALA 6 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 1feoA14 LYS 7 H 0.00 0.14 0.17 -0.55 8.42 8.17 1feoA14 LYS 7 HA -0.00 0.34 0.54 -0.75 4.32 4.45 1feoA14 LYS 7 HB2 -0.00 -0.06 0.19 -0.04 1.87 1.96 1feoA14 LYS 7 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 1feoA14 LYS 7 HG2 -0.00 0.07 0.06 -0.04 1.46 1.54 1feoA14 LYS 7 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 1feoA14 LYS 7 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1feoA14 LYS 7 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.66 1feoA14 LYS 7 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1feoA14 LYS 7 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1feoA14 CYS 8 H -0.01 0.59 0.26 -0.55 8.50 8.80 1feoA14 CYS 8 HA -0.00 0.26 0.84 -0.75 4.58 4.92 1feoA14 CYS 8 HB2 -0.01 -0.34 0.01 -0.04 2.97 2.58 1feoA14 CYS 8 HB3 -0.00 0.07 -0.15 -0.04 2.97 2.85 1feoA14 SER 9 H -0.02 -0.02 0.07 -0.55 8.46 7.95 1feoA14 SER 9 HA -0.01 0.26 0.59 -0.75 4.49 4.57 1feoA14 SER 9 HB2 -0.02 -0.19 0.20 -0.04 3.95 3.90 1feoA14 SER 9 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 1feoA14 ARG 10 H -0.04 -0.22 0.12 -0.55 8.46 7.76 1feoA14 ARG 10 HA -0.04 0.08 0.33 -0.75 4.34 3.96 1feoA14 ARG 10 HB2 -0.04 0.04 -0.03 -0.04 1.90 1.83 1feoA14 ARG 10 HB3 -0.03 0.25 0.08 -0.04 1.80 2.06 1feoA14 ARG 10 HG2 -0.03 0.12 -0.24 -0.04 1.67 1.48 1feoA14 ARG 10 HG3 -0.04 -0.34 -0.11 -0.04 1.67 1.13 1feoA14 ARG 10 HD2 -0.06 0.02 -0.21 -0.04 3.22 2.93 1feoA14 ARG 10 HD3 -0.03 0.06 -0.09 -0.04 3.22 3.12 1feoA14 LEU 11 H -0.08 0.07 0.09 -0.55 8.37 7.91 1feoA14 LEU 11 HA -0.21 -0.03 0.50 -0.75 4.35 3.85 1feoA14 LEU 11 HB2 -0.11 0.03 -0.41 -0.04 1.64 1.11 1feoA14 LEU 11 HB3 -0.18 0.06 0.20 -0.04 1.64 1.68 1feoA14 LEU 11 HG -0.22 -0.08 0.22 -0.04 1.64 1.52 1feoA14 LEU 11 HD13 -0.08 0.04 0.04 -0.04 0.93 0.89 1feoA14 LEU 11 HD23 -0.28 0.01 0.06 -0.04 0.89 0.64 1feoA14 MET 12 H -0.10 -0.05 0.15 -0.55 8.47 7.93 1feoA14 MET 12 HA -0.07 0.36 0.90 -0.75 4.52 4.96 1feoA14 MET 12 HB2 -0.02 -0.17 0.12 -0.04 2.15 2.04 1feoA14 MET 12 HB3 0.01 0.17 0.16 -0.04 2.03 2.33 1feoA14 MET 12 HG2 -0.03 0.13 -0.08 -0.04 2.63 2.61 1feoA14 MET 12 HG3 -0.03 -0.16 -0.00 -0.04 2.56 2.33 1feoA14 MET 12 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1feoA14 TYR 13 H -0.29 -0.04 -0.24 -0.55 8.29 7.18 1feoA14 TYR 13 HA 0.00 -0.03 0.40 -0.75 4.56 4.18 1feoA14 TYR 13 HB2 0.00 0.13 -0.30 -0.04 3.06 2.85 1feoA14 TYR 13 HB3 0.00 0.11 0.21 -0.04 2.98 3.26 1feoA14 TYR 13 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 1feoA14 TYR 13 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1feoA14 ASP 14 H 0.04 -0.16 -0.14 -0.55 8.40 7.60 1feoA14 ASP 14 HA 0.05 0.42 0.90 -0.75 4.63 5.24 1feoA14 ASP 14 HB2 0.02 0.14 0.10 -0.04 2.71 2.93 1feoA14 ASP 14 HB3 0.02 -0.05 -0.09 -0.04 2.70 2.55 1feoA14 CYS 15 H 0.08 0.12 -0.20 -0.55 8.50 7.95 1feoA14 CYS 15 HA 0.03 0.13 0.83 -0.75 4.58 4.82 1feoA14 CYS 15 HB2 0.05 0.33 -0.48 -0.04 2.97 2.83 1feoA14 CYS 15 HB3 0.03 -0.12 -0.12 -0.04 2.97 2.71 1feoA14 CYS 16 H 0.02 0.75 0.25 -0.55 8.50 8.97 1feoA14 CYS 16 HA 0.02 0.23 0.54 -0.75 4.58 4.61 1feoA14 CYS 16 HB2 0.01 -0.00 -0.11 -0.04 2.97 2.83 1feoA14 CYS 16 HB3 0.01 -0.01 -0.06 -0.04 2.97 2.87 1feoA14 THR 17 H 0.02 -0.14 -0.10 -0.55 8.28 7.51 1feoA14 THR 17 HA 0.01 0.26 0.77 -0.75 4.39 4.67 1feoA14 THR 17 HB 0.01 0.09 0.04 -0.04 4.32 4.42 1feoA14 THR 17 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1feoA14 GLY 18 H 0.03 -0.16 -0.08 -0.55 8.43 7.68 1feoA14 GLY 18 HA2 0.05 0.30 0.77 -0.51 4.01 4.62 1feoA14 GLY 18 HA3 0.04 0.02 0.36 -0.51 4.01 3.92 1feoA14 SER 19 H 0.05 0.77 0.19 -0.55 8.46 8.92 1feoA14 SER 19 HA 0.08 0.04 0.87 -0.75 4.49 4.73 1feoA14 SER 19 HB2 0.04 0.13 0.04 -0.04 3.95 4.12 1feoA14 SER 19 HB3 -0.08 -0.09 0.17 -0.04 3.93 3.89 1feoA14 CYS 20 H -0.05 -0.03 0.06 -0.55 8.50 7.93 1feoA14 CYS 20 HA -0.01 -0.02 0.02 -0.75 4.58 3.82 1feoA14 CYS 20 HB2 -0.05 -0.27 -0.20 -0.04 2.97 2.41 1feoA14 CYS 20 HB3 -0.05 0.41 -0.18 -0.04 2.97 3.11 1feoA14 ARG 21 H -0.01 0.28 -0.25 -0.55 8.46 7.93 1feoA14 ARG 21 HA -0.01 0.14 0.80 -0.75 4.34 4.51 1feoA14 ARG 21 HB2 -0.00 0.22 0.06 -0.04 1.90 2.14 1feoA14 ARG 21 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 1feoA14 ARG 21 HG2 -0.00 0.10 -0.10 -0.04 1.67 1.63 1feoA14 ARG 21 HG3 0.00 0.18 -0.33 -0.04 1.67 1.49 1feoA14 ARG 21 HD2 0.01 -0.09 0.02 -0.04 3.22 3.12 1feoA14 ARG 21 HD3 0.01 -0.02 0.00 -0.04 3.22 3.16 1feoA14 SER 22 H -0.01 0.20 0.02 -0.55 8.46 8.12 1feoA14 SER 22 HA -0.01 0.06 0.31 -0.75 4.49 4.10 1feoA14 SER 22 HB2 -0.00 0.06 -0.44 -0.04 3.95 3.53 1feoA14 SER 22 HB3 -0.00 0.04 0.31 -0.04 3.93 4.24 1feoA14 GLY 23 H -0.01 -0.02 -0.25 -0.55 8.43 7.60 1feoA14 GLY 23 HA2 -0.01 0.06 0.15 -0.51 4.01 3.70 1feoA14 GLY 23 HA3 -0.01 0.26 0.63 -0.51 4.01 4.37 1feoA14 LYS 24 H -0.01 0.31 -0.75 -0.55 8.42 7.42 1feoA14 LYS 24 HA -0.00 0.33 0.60 -0.75 4.32 4.49 1feoA14 LYS 24 HB2 -0.00 0.09 -0.03 -0.04 1.87 1.90 1feoA14 LYS 24 HB3 -0.00 0.01 -0.25 -0.04 1.79 1.51 1feoA14 LYS 24 HG2 -0.00 0.01 -0.47 -0.04 1.46 0.96 1feoA14 LYS 24 HG3 -0.00 0.08 -0.31 -0.04 1.46 1.19 1feoA14 LYS 24 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1feoA14 LYS 24 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1feoA14 LYS 24 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 1feoA14 LYS 24 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1feoA14 CYS 25 H 0.00 0.73 0.12 -0.55 8.50 8.80 1feoA14 CYS 25 HA 0.00 -0.03 0.05 -0.75 4.58 3.85 1feoA14 CYS 25 HB2 0.01 -0.01 -0.11 -0.04 2.97 2.82 1feoA14 CYS 25 HB3 0.01 -0.08 -0.27 -0.04 2.97 2.60 1feoA14 GLY 26 H 0.02 0.38 0.02 -0.55 8.43 8.30 1feoA14 GLY 26 HA2 0.01 0.03 0.25 -0.51 4.01 3.78 1feoA14 GLY 26 HA3 0.01 0.21 0.24 -0.51 4.01 3.95