============================================================================= 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 -3.088 -7.975 -1.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA4 CYS 1 HA 0.02 0.04 0.04 -0.75 4.58 3.92 1feoA4 CYS 1 HB2 0.02 -0.23 -0.73 -0.04 2.97 1.98 1feoA4 CYS 1 HB3 0.02 0.08 -0.44 -0.04 2.97 2.59 1feoA4 LYS 2 H 0.01 0.27 0.45 -0.55 8.42 8.59 1feoA4 LYS 2 HA 0.00 0.24 0.95 -0.75 4.32 4.76 1feoA4 LYS 2 HB2 0.00 0.08 0.02 -0.04 1.87 1.94 1feoA4 LYS 2 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.69 1feoA4 LYS 2 HG2 0.00 0.15 -0.04 -0.04 1.46 1.53 1feoA4 LYS 2 HG3 0.00 0.02 -0.05 -0.04 1.46 1.40 1feoA4 LYS 2 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1feoA4 LYS 2 HD3 0.00 -0.19 0.13 -0.04 1.68 1.58 1feoA4 LYS 2 HE2 0.00 -0.03 0.05 -0.04 2.99 2.96 1feoA4 LYS 2 HE3 0.00 0.09 0.05 -0.04 2.99 3.09 1feoA4 GLY 3 H 0.00 0.20 0.12 -0.55 8.43 8.20 1feoA4 GLY 3 HA2 0.00 0.02 0.56 -0.51 4.01 4.08 1feoA4 GLY 3 HA3 0.00 0.12 0.28 -0.51 4.01 3.89 1feoA4 LYS 4 H 0.00 0.09 0.12 -0.55 8.42 8.08 1feoA4 LYS 4 HA -0.01 -0.17 0.01 -0.75 4.32 3.39 1feoA4 LYS 4 HB2 -0.00 0.13 -0.05 -0.04 1.87 1.90 1feoA4 LYS 4 HB3 -0.00 -0.14 0.03 -0.04 1.79 1.64 1feoA4 LYS 4 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1feoA4 LYS 4 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1feoA4 LYS 4 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 1feoA4 LYS 4 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1feoA4 LYS 4 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1feoA4 LYS 4 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1feoA4 GLY 5 H -0.01 0.25 0.16 -0.55 8.43 8.28 1feoA4 GLY 5 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 1feoA4 GLY 5 HA3 -0.01 0.15 0.75 -0.51 4.01 4.40 1feoA4 ALA 6 H -0.01 0.04 0.10 -0.55 8.40 7.98 1feoA4 ALA 6 HA -0.01 0.16 0.87 -0.75 4.34 4.61 1feoA4 ALA 6 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 1feoA4 LYS 7 H -0.01 0.14 0.18 -0.55 8.42 8.18 1feoA4 LYS 7 HA -0.01 0.30 0.51 -0.75 4.32 4.37 1feoA4 LYS 7 HB2 -0.01 0.06 0.11 -0.04 1.87 2.00 1feoA4 LYS 7 HB3 -0.01 -0.01 0.17 -0.04 1.79 1.90 1feoA4 LYS 7 HG2 -0.00 -0.09 0.12 -0.04 1.46 1.44 1feoA4 LYS 7 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 1feoA4 LYS 7 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1feoA4 LYS 7 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 1feoA4 LYS 7 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.96 1feoA4 LYS 7 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1feoA4 CYS 8 H -0.02 0.49 0.25 -0.55 8.50 8.67 1feoA4 CYS 8 HA -0.01 0.23 0.86 -0.75 4.58 4.91 1feoA4 CYS 8 HB2 -0.03 -0.12 0.05 -0.04 2.97 2.82 1feoA4 CYS 8 HB3 -0.03 0.02 -0.11 -0.04 2.97 2.81 1feoA4 SER 9 H -0.02 0.00 0.04 -0.55 8.46 7.93 1feoA4 SER 9 HA -0.01 0.32 0.91 -0.75 4.49 4.96 1feoA4 SER 9 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 1feoA4 SER 9 HB3 -0.00 -0.11 0.09 -0.04 3.93 3.87 1feoA4 ARG 10 H -0.01 0.18 0.09 -0.55 8.46 8.16 1feoA4 ARG 10 HA -0.02 0.07 0.32 -0.75 4.34 3.96 1feoA4 ARG 10 HB2 -0.00 0.02 0.14 -0.04 1.90 2.01 1feoA4 ARG 10 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1feoA4 ARG 10 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 1feoA4 ARG 10 HG3 -0.00 0.01 0.02 -0.04 1.67 1.67 1feoA4 ARG 10 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 1feoA4 ARG 10 HD3 0.00 0.01 -0.28 -0.04 3.22 2.91 1feoA4 LEU 11 H -0.01 0.07 -0.36 -0.55 8.37 7.53 1feoA4 LEU 11 HA -0.10 -0.07 0.36 -0.75 4.35 3.79 1feoA4 LEU 11 HB2 -0.02 0.08 -0.45 -0.04 1.64 1.21 1feoA4 LEU 11 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1feoA4 LEU 11 HG -0.26 -0.18 0.16 -0.04 1.64 1.32 1feoA4 LEU 11 HD13 -0.08 0.00 0.16 -0.04 0.93 0.97 1feoA4 LEU 11 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 1feoA4 MET 12 H -0.04 0.00 0.09 -0.55 8.47 7.97 1feoA4 MET 12 HA 0.16 0.25 0.67 -0.75 4.52 4.85 1feoA4 MET 12 HB2 0.04 -0.02 -0.09 -0.04 2.15 2.04 1feoA4 MET 12 HB3 0.06 0.11 0.11 -0.04 2.03 2.26 1feoA4 MET 12 HG2 0.04 0.30 -0.31 -0.04 2.63 2.62 1feoA4 MET 12 HG3 0.02 -0.31 -0.52 -0.04 2.56 1.71 1feoA4 MET 12 HE3 0.02 0.03 -0.01 -0.04 2.10 2.10 1feoA4 TYR 13 H -0.15 -0.06 0.10 -0.55 8.29 7.63 1feoA4 TYR 13 HA 0.00 -0.09 0.45 -0.75 4.56 4.16 1feoA4 TYR 13 HB2 0.00 0.15 -0.13 -0.04 3.06 3.04 1feoA4 TYR 13 HB3 0.00 0.12 0.13 -0.04 2.98 3.18 1feoA4 TYR 13 HD2 0.00 0.01 -0.15 -0.04 7.15 6.97 1feoA4 TYR 13 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 1feoA4 ASP 14 H 0.01 -0.05 -0.01 -0.55 8.40 7.80 1feoA4 ASP 14 HA 0.05 0.40 0.95 -0.75 4.63 5.27 1feoA4 ASP 14 HB2 0.02 0.12 0.09 -0.04 2.71 2.89 1feoA4 ASP 14 HB3 0.03 -0.06 -0.18 -0.04 2.70 2.45 1feoA4 CYS 15 H 0.04 0.16 -0.02 -0.55 8.50 8.13 1feoA4 CYS 15 HA 0.01 0.11 0.87 -0.75 4.58 4.81 1feoA4 CYS 15 HB2 0.01 0.25 -0.19 -0.04 2.97 3.00 1feoA4 CYS 15 HB3 -0.00 -0.14 0.01 -0.04 2.97 2.80 1feoA4 CYS 16 H 0.01 0.67 0.28 -0.55 8.50 8.91 1feoA4 CYS 16 HA 0.02 0.22 0.56 -0.75 4.58 4.62 1feoA4 CYS 16 HB2 0.01 0.01 -0.05 -0.04 2.97 2.90 1feoA4 CYS 16 HB3 0.01 -0.02 -0.04 -0.04 2.97 2.89 1feoA4 THR 17 H 0.01 -0.11 -0.06 -0.55 8.28 7.57 1feoA4 THR 17 HA 0.01 0.22 0.72 -0.75 4.39 4.59 1feoA4 THR 17 HB 0.01 0.06 0.04 -0.04 4.32 4.38 1feoA4 THR 17 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 1feoA4 GLY 18 H 0.01 -0.08 -0.08 -0.55 8.43 7.74 1feoA4 GLY 18 HA2 0.05 0.23 0.60 -0.51 4.01 4.38 1feoA4 GLY 18 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 1feoA4 SER 19 H -0.01 0.34 0.11 -0.55 8.46 8.36 1feoA4 SER 19 HA -0.11 0.12 1.00 -0.75 4.49 4.74 1feoA4 SER 19 HB2 -0.12 0.19 0.15 -0.04 3.95 4.13 1feoA4 SER 19 HB3 -0.41 -0.13 0.24 -0.04 3.93 3.59 1feoA4 CYS 20 H -0.20 0.11 0.17 -0.55 8.50 8.04 1feoA4 CYS 20 HA -0.06 0.06 0.42 -0.75 4.58 4.25 1feoA4 CYS 20 HB2 -0.12 -0.06 0.03 -0.04 2.97 2.78 1feoA4 CYS 20 HB3 -0.09 0.06 -0.05 -0.04 2.97 2.85 1feoA4 ARG 21 H -0.04 0.37 -0.18 -0.55 8.46 8.06 1feoA4 ARG 21 HA -0.03 0.13 0.77 -0.75 4.34 4.45 1feoA4 ARG 21 HB2 -0.02 0.20 0.04 -0.04 1.90 2.08 1feoA4 ARG 21 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.77 1feoA4 ARG 21 HG2 -0.03 0.15 -0.13 -0.04 1.67 1.62 1feoA4 ARG 21 HG3 -0.03 -0.01 -0.57 -0.04 1.67 1.01 1feoA4 ARG 21 HD2 -0.01 -0.29 -0.03 -0.04 3.22 2.84 1feoA4 ARG 21 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.19 1feoA4 SER 22 H -0.03 0.19 0.03 -0.55 8.46 8.10 1feoA4 SER 22 HA -0.02 0.06 0.31 -0.75 4.49 4.09 1feoA4 SER 22 HB2 -0.01 0.02 -0.43 -0.04 3.95 3.48 1feoA4 SER 22 HB3 -0.01 0.07 0.30 -0.04 3.93 4.25 1feoA4 GLY 23 H -0.03 -0.01 -0.22 -0.55 8.43 7.63 1feoA4 GLY 23 HA2 -0.03 0.03 0.18 -0.51 4.01 3.69 1feoA4 GLY 23 HA3 -0.02 0.24 0.58 -0.51 4.01 4.30 1feoA4 LYS 24 H -0.02 0.24 -0.74 -0.55 8.42 7.34 1feoA4 LYS 24 HA -0.02 0.24 0.53 -0.75 4.32 4.32 1feoA4 LYS 24 HB2 -0.01 0.10 -0.03 -0.04 1.87 1.89 1feoA4 LYS 24 HB3 -0.01 0.02 -0.26 -0.04 1.79 1.49 1feoA4 LYS 24 HG2 -0.01 0.04 -0.41 -0.04 1.46 1.04 1feoA4 LYS 24 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.33 1feoA4 LYS 24 HD2 -0.01 0.03 -0.27 -0.04 1.69 1.40 1feoA4 LYS 24 HD3 -0.01 0.02 -0.80 -0.04 1.68 0.84 1feoA4 LYS 24 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1feoA4 LYS 24 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1feoA4 CYS 25 H -0.02 0.63 0.05 -0.55 8.50 8.62 1feoA4 CYS 25 HA -0.03 0.07 0.31 -0.75 4.58 4.18 1feoA4 CYS 25 HB2 -0.01 -0.07 -0.02 -0.04 2.97 2.82 1feoA4 CYS 25 HB3 -0.01 -0.07 -0.15 -0.04 2.97 2.70 1feoA4 GLY 26 H -0.02 1.00 0.25 -0.55 8.43 9.10 1feoA4 GLY 26 HA2 -0.01 0.03 0.24 -0.51 4.01 3.77 1feoA4 GLY 26 HA3 -0.01 0.18 0.18 -0.51 4.01 3.84