============================================================================= 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 -3.372 -8.290 -2.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA11 CYS 1 HA 0.02 0.04 0.03 -0.75 4.58 3.92 1feoA11 CYS 1 HB2 0.02 -0.24 -0.77 -0.04 2.97 1.94 1feoA11 CYS 1 HB3 0.03 0.09 -0.45 -0.04 2.97 2.59 1feoA11 LYS 2 H 0.01 0.30 0.43 -0.55 8.42 8.60 1feoA11 LYS 2 HA 0.01 0.24 0.95 -0.75 4.32 4.76 1feoA11 LYS 2 HB2 0.00 0.12 -0.01 -0.04 1.87 1.94 1feoA11 LYS 2 HB3 0.00 -0.09 -0.09 -0.04 1.79 1.58 1feoA11 LYS 2 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1feoA11 LYS 2 HG3 0.00 -0.12 0.13 -0.04 1.46 1.43 1feoA11 LYS 2 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 1feoA11 LYS 2 HD3 0.01 0.27 -0.09 -0.04 1.68 1.83 1feoA11 LYS 2 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 1feoA11 LYS 2 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 1feoA11 GLY 3 H 0.00 0.19 0.12 -0.55 8.43 8.20 1feoA11 GLY 3 HA2 0.00 0.01 0.52 -0.51 4.01 4.03 1feoA11 GLY 3 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 1feoA11 LYS 4 H 0.00 0.08 0.12 -0.55 8.42 8.07 1feoA11 LYS 4 HA -0.00 -0.17 0.02 -0.75 4.32 3.42 1feoA11 LYS 4 HB2 -0.00 0.12 -0.05 -0.04 1.87 1.90 1feoA11 LYS 4 HB3 0.00 -0.14 0.05 -0.04 1.79 1.66 1feoA11 LYS 4 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 1feoA11 LYS 4 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1feoA11 LYS 4 HD2 -0.00 0.07 -0.13 -0.04 1.69 1.59 1feoA11 LYS 4 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1feoA11 LYS 4 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1feoA11 LYS 4 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1feoA11 GLY 5 H -0.00 0.46 0.18 -0.55 8.43 8.52 1feoA11 GLY 5 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1feoA11 GLY 5 HA3 -0.00 0.12 0.68 -0.51 4.01 4.30 1feoA11 ALA 6 H -0.00 0.02 0.07 -0.55 8.40 7.94 1feoA11 ALA 6 HA -0.00 0.17 0.86 -0.75 4.34 4.61 1feoA11 ALA 6 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 1feoA11 LYS 7 H -0.00 0.11 0.17 -0.55 8.42 8.15 1feoA11 LYS 7 HA -0.01 0.37 0.56 -0.75 4.32 4.49 1feoA11 LYS 7 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1feoA11 LYS 7 HB3 -0.00 -0.00 0.16 -0.04 1.79 1.90 1feoA11 LYS 7 HG2 -0.00 -0.08 0.16 -0.04 1.46 1.50 1feoA11 LYS 7 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1feoA11 LYS 7 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1feoA11 LYS 7 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1feoA11 LYS 7 HE2 -0.00 0.02 0.05 -0.04 2.99 3.02 1feoA11 LYS 7 HE3 -0.00 -0.04 0.12 -0.04 2.99 3.03 1feoA11 CYS 8 H -0.01 0.62 0.31 -0.55 8.50 8.87 1feoA11 CYS 8 HA -0.01 0.17 0.79 -0.75 4.58 4.78 1feoA11 CYS 8 HB2 -0.02 -0.01 0.01 -0.04 2.97 2.91 1feoA11 CYS 8 HB3 -0.01 0.05 -0.16 -0.04 2.97 2.81 1feoA11 SER 9 H -0.01 0.14 0.06 -0.55 8.46 8.10 1feoA11 SER 9 HA -0.01 0.21 0.55 -0.75 4.49 4.48 1feoA11 SER 9 HB2 -0.01 0.08 0.03 -0.04 3.95 4.00 1feoA11 SER 9 HB3 -0.01 -0.14 0.09 -0.04 3.93 3.83 1feoA11 ARG 10 H -0.02 0.17 0.10 -0.55 8.46 8.16 1feoA11 ARG 10 HA -0.03 0.07 0.29 -0.75 4.34 3.92 1feoA11 ARG 10 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 1feoA11 ARG 10 HB3 -0.03 -0.01 -0.08 -0.04 1.80 1.65 1feoA11 ARG 10 HG2 -0.02 0.01 0.09 -0.04 1.67 1.71 1feoA11 ARG 10 HG3 -0.01 0.03 0.05 -0.04 1.67 1.69 1feoA11 ARG 10 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1feoA11 ARG 10 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.18 1feoA11 LEU 11 H -0.05 -0.03 -0.92 -0.55 8.37 6.82 1feoA11 LEU 11 HA -0.15 0.01 0.37 -0.75 4.35 3.83 1feoA11 LEU 11 HB2 -0.12 -0.02 -0.29 -0.04 1.64 1.17 1feoA11 LEU 11 HB3 -0.37 -0.12 0.17 -0.04 1.64 1.29 1feoA11 LEU 11 HG -0.16 0.06 0.39 -0.04 1.64 1.88 1feoA11 LEU 11 HD13 -0.09 -0.04 0.03 -0.04 0.93 0.78 1feoA11 LEU 11 HD23 -0.43 -0.03 0.09 -0.04 0.89 0.49 1feoA11 MET 12 H -0.07 0.21 0.06 -0.55 8.47 8.12 1feoA11 MET 12 HA 0.14 0.07 0.30 -0.75 4.52 4.27 1feoA11 MET 12 HB2 0.02 0.16 -0.03 -0.04 2.15 2.25 1feoA11 MET 12 HB3 0.05 0.09 0.11 -0.04 2.03 2.24 1feoA11 MET 12 HG2 0.03 0.06 -0.04 -0.04 2.63 2.62 1feoA11 MET 12 HG3 -0.01 -0.30 -0.46 -0.04 2.56 1.76 1feoA11 MET 12 HE3 0.02 0.02 -0.00 -0.04 2.10 2.10 1feoA11 TYR 13 H -0.33 -0.13 -0.65 -0.55 8.29 6.63 1feoA11 TYR 13 HA 0.00 -0.09 0.36 -0.75 4.56 4.08 1feoA11 TYR 13 HB2 0.00 0.13 -0.09 -0.04 3.06 3.06 1feoA11 TYR 13 HB3 0.00 0.11 0.11 -0.04 2.98 3.16 1feoA11 TYR 13 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 1feoA11 TYR 13 HE2 0.00 0.01 -0.01 -0.04 6.85 6.80 1feoA11 ASP 14 H 0.01 0.00 -0.02 -0.55 8.40 7.84 1feoA11 ASP 14 HA 0.05 0.36 0.96 -0.75 4.63 5.25 1feoA11 ASP 14 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1feoA11 ASP 14 HB3 0.02 0.04 -0.11 -0.04 2.70 2.61 1feoA11 CYS 15 H 0.04 0.15 -0.04 -0.55 8.50 8.11 1feoA11 CYS 15 HA 0.01 0.14 0.87 -0.75 4.58 4.84 1feoA11 CYS 15 HB2 0.02 0.26 -0.41 -0.04 2.97 2.80 1feoA11 CYS 15 HB3 0.01 -0.14 -0.07 -0.04 2.97 2.72 1feoA11 CYS 16 H 0.01 0.69 0.24 -0.55 8.50 8.90 1feoA11 CYS 16 HA 0.02 0.22 0.53 -0.75 4.58 4.59 1feoA11 CYS 16 HB2 0.01 -0.01 -0.10 -0.04 2.97 2.83 1feoA11 CYS 16 HB3 0.01 -0.01 -0.05 -0.04 2.97 2.87 1feoA11 THR 17 H 0.01 -0.12 -0.09 -0.55 8.28 7.53 1feoA11 THR 17 HA 0.01 0.24 0.74 -0.75 4.39 4.63 1feoA11 THR 17 HB 0.01 0.07 0.03 -0.04 4.32 4.39 1feoA11 THR 17 HG23 0.01 0.00 0.02 -0.04 1.22 1.20 1feoA11 GLY 18 H 0.01 -0.13 -0.10 -0.55 8.43 7.67 1feoA11 GLY 18 HA2 0.04 0.25 0.68 -0.51 4.01 4.48 1feoA11 GLY 18 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 1feoA11 SER 19 H -0.01 0.64 0.17 -0.55 8.46 8.72 1feoA11 SER 19 HA -0.05 0.09 0.97 -0.75 4.49 4.75 1feoA11 SER 19 HB2 -0.08 0.13 0.07 -0.04 3.95 4.02 1feoA11 SER 19 HB3 -0.23 -0.12 0.21 -0.04 3.93 3.75 1feoA11 CYS 20 H -0.13 0.07 0.13 -0.55 8.50 8.02 1feoA11 CYS 20 HA -0.04 -0.01 0.14 -0.75 4.58 3.91 1feoA11 CYS 20 HB2 -0.08 -0.03 -0.01 -0.04 2.97 2.81 1feoA11 CYS 20 HB3 -0.07 0.07 -0.14 -0.04 2.97 2.79 1feoA11 ARG 21 H -0.03 0.36 -0.18 -0.55 8.46 8.06 1feoA11 ARG 21 HA -0.03 0.11 0.75 -0.75 4.34 4.41 1feoA11 ARG 21 HB2 -0.01 0.17 0.06 -0.04 1.90 2.07 1feoA11 ARG 21 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1feoA11 ARG 21 HG2 -0.02 0.11 -0.13 -0.04 1.67 1.59 1feoA11 ARG 21 HG3 -0.02 0.14 -0.48 -0.04 1.67 1.26 1feoA11 ARG 21 HD2 -0.01 -0.09 0.00 -0.04 3.22 3.09 1feoA11 ARG 21 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1feoA11 SER 22 H -0.02 0.19 0.03 -0.55 8.46 8.11 1feoA11 SER 22 HA -0.01 0.05 0.31 -0.75 4.49 4.08 1feoA11 SER 22 HB2 -0.01 0.06 -0.44 -0.04 3.95 3.52 1feoA11 SER 22 HB3 -0.01 0.04 0.31 -0.04 3.93 4.24 1feoA11 GLY 23 H -0.02 0.02 -0.22 -0.55 8.43 7.66 1feoA11 GLY 23 HA2 -0.02 0.12 0.23 -0.51 4.01 3.83 1feoA11 GLY 23 HA3 -0.01 0.18 0.58 -0.51 4.01 4.25 1feoA11 LYS 24 H -0.02 0.24 -0.79 -0.55 8.42 7.31 1feoA11 LYS 24 HA -0.01 0.34 0.61 -0.75 4.32 4.50 1feoA11 LYS 24 HB2 -0.01 0.08 -0.03 -0.04 1.87 1.88 1feoA11 LYS 24 HB3 -0.01 0.00 -0.25 -0.04 1.79 1.50 1feoA11 LYS 24 HG2 -0.01 -0.01 -0.60 -0.04 1.46 0.81 1feoA11 LYS 24 HG3 -0.01 0.12 -0.26 -0.04 1.46 1.28 1feoA11 LYS 24 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1feoA11 LYS 24 HD3 -0.01 0.09 -0.06 -0.04 1.68 1.66 1feoA11 LYS 24 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1feoA11 LYS 24 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 1feoA11 CYS 25 H -0.01 0.73 0.14 -0.55 8.50 8.82 1feoA11 CYS 25 HA -0.02 0.03 0.15 -0.75 4.58 3.99 1feoA11 CYS 25 HB2 -0.00 -0.04 -0.08 -0.04 2.97 2.81 1feoA11 CYS 25 HB3 -0.00 -0.10 -0.21 -0.04 2.97 2.61 1feoA11 GLY 26 H -0.01 0.60 0.13 -0.55 8.43 8.60 1feoA11 GLY 26 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 1feoA11 GLY 26 HA3 -0.01 0.17 0.21 -0.51 4.01 3.87