============================================================================= 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 -2.969 -8.065 -2.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA19 CYS 1 HA 0.02 0.04 0.07 -0.75 4.58 3.96 1feoA19 CYS 1 HB2 0.02 -0.22 -0.73 -0.04 2.97 2.00 1feoA19 CYS 1 HB3 0.03 0.09 -0.41 -0.04 2.97 2.64 1feoA19 LYS 2 H 0.02 0.30 0.45 -0.55 8.42 8.63 1feoA19 LYS 2 HA 0.01 0.23 0.94 -0.75 4.32 4.74 1feoA19 LYS 2 HB2 0.01 0.12 -0.03 -0.04 1.87 1.92 1feoA19 LYS 2 HB3 0.00 -0.07 -0.05 -0.04 1.79 1.63 1feoA19 LYS 2 HG2 0.00 -0.05 0.04 -0.04 1.46 1.42 1feoA19 LYS 2 HG3 0.00 -0.08 0.16 -0.04 1.46 1.51 1feoA19 LYS 2 HD2 0.00 0.03 -0.12 -0.04 1.69 1.56 1feoA19 LYS 2 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1feoA19 LYS 2 HE2 0.00 -0.08 0.08 -0.04 2.99 2.95 1feoA19 LYS 2 HE3 0.01 0.34 0.01 -0.04 2.99 3.30 1feoA19 GLY 3 H 0.00 0.19 0.12 -0.55 8.43 8.20 1feoA19 GLY 3 HA2 0.01 0.02 0.60 -0.51 4.01 4.13 1feoA19 GLY 3 HA3 0.00 0.11 0.27 -0.51 4.01 3.89 1feoA19 LYS 4 H 0.01 0.08 0.10 -0.55 8.42 8.06 1feoA19 LYS 4 HA 0.00 -0.16 -0.08 -0.75 4.32 3.33 1feoA19 LYS 4 HB2 0.00 0.15 -0.04 -0.04 1.87 1.95 1feoA19 LYS 4 HB3 0.01 -0.16 0.02 -0.04 1.79 1.62 1feoA19 LYS 4 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 1feoA19 LYS 4 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1feoA19 LYS 4 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1feoA19 LYS 4 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.63 1feoA19 LYS 4 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1feoA19 LYS 4 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1feoA19 GLY 5 H -0.00 0.27 0.16 -0.55 8.43 8.32 1feoA19 GLY 5 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 1feoA19 GLY 5 HA3 -0.00 0.15 0.80 -0.51 4.01 4.45 1feoA19 ALA 6 H -0.00 0.07 0.12 -0.55 8.40 8.04 1feoA19 ALA 6 HA -0.00 0.14 0.79 -0.75 4.34 4.51 1feoA19 ALA 6 HB3 0.00 0.07 0.02 -0.04 1.41 1.46 1feoA19 LYS 7 H -0.00 0.10 0.19 -0.55 8.42 8.15 1feoA19 LYS 7 HA -0.01 0.36 0.56 -0.75 4.32 4.47 1feoA19 LYS 7 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1feoA19 LYS 7 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 1feoA19 LYS 7 HG2 -0.00 -0.06 0.15 -0.04 1.46 1.51 1feoA19 LYS 7 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1feoA19 LYS 7 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 1feoA19 LYS 7 HD3 -0.00 0.02 0.09 -0.04 1.68 1.75 1feoA19 LYS 7 HE2 -0.00 -0.01 0.07 -0.04 2.99 3.00 1feoA19 LYS 7 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 1feoA19 CYS 8 H -0.01 0.76 0.37 -0.55 8.50 9.07 1feoA19 CYS 8 HA -0.01 0.08 0.58 -0.75 4.58 4.47 1feoA19 CYS 8 HB2 -0.03 0.03 0.08 -0.04 2.97 3.01 1feoA19 CYS 8 HB3 -0.01 0.07 -0.16 -0.04 2.97 2.82 1feoA19 SER 9 H -0.03 0.13 0.05 -0.55 8.46 8.06 1feoA19 SER 9 HA -0.03 0.19 0.67 -0.75 4.49 4.57 1feoA19 SER 9 HB2 -0.03 0.02 -0.01 -0.04 3.95 3.89 1feoA19 SER 9 HB3 -0.04 -0.12 0.01 -0.04 3.93 3.74 1feoA19 ARG 10 H -0.04 0.12 0.09 -0.55 8.46 8.07 1feoA19 ARG 10 HA -0.04 0.02 0.29 -0.75 4.34 3.86 1feoA19 ARG 10 HB2 -0.04 -0.07 0.15 -0.04 1.90 1.90 1feoA19 ARG 10 HB3 -0.05 0.05 -0.01 -0.04 1.80 1.75 1feoA19 ARG 10 HG2 -0.03 0.00 0.06 -0.04 1.67 1.66 1feoA19 ARG 10 HG3 -0.02 0.01 0.07 -0.04 1.67 1.68 1feoA19 ARG 10 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1feoA19 ARG 10 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 1feoA19 LEU 11 H -0.09 -0.03 -0.20 -0.55 8.37 7.51 1feoA19 LEU 11 HA -0.25 0.22 0.76 -0.75 4.35 4.32 1feoA19 LEU 11 HB2 -0.12 -0.05 0.16 -0.04 1.64 1.60 1feoA19 LEU 11 HB3 -0.31 0.01 0.13 -0.04 1.64 1.42 1feoA19 LEU 11 HG -0.11 0.07 -0.13 -0.04 1.64 1.42 1feoA19 LEU 11 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 1feoA19 LEU 11 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 1feoA19 MET 12 H -0.17 0.09 0.07 -0.55 8.47 7.91 1feoA19 MET 12 HA -0.04 0.03 0.38 -0.75 4.52 4.14 1feoA19 MET 12 HB2 -0.06 0.09 -0.02 -0.04 2.15 2.12 1feoA19 MET 12 HB3 -0.02 0.07 0.06 -0.04 2.03 2.10 1feoA19 MET 12 HG2 -0.02 0.05 0.03 -0.04 2.63 2.64 1feoA19 MET 12 HG3 -0.05 -0.15 -0.22 -0.04 2.56 2.09 1feoA19 MET 12 HE3 0.00 0.02 -0.01 -0.04 2.10 2.08 1feoA19 TYR 13 H 0.11 0.10 0.01 -0.55 8.29 7.96 1feoA19 TYR 13 HA 0.00 0.09 0.48 -0.75 4.56 4.38 1feoA19 TYR 13 HB2 0.00 -0.00 0.19 -0.04 3.06 3.20 1feoA19 TYR 13 HB3 0.00 0.17 0.20 -0.04 2.98 3.31 1feoA19 TYR 13 HD2 0.00 0.04 -0.00 -0.04 7.15 7.15 1feoA19 TYR 13 HE2 0.00 0.01 -0.01 -0.04 6.85 6.80 1feoA19 ASP 14 H 0.01 0.91 0.03 -0.55 8.40 8.81 1feoA19 ASP 14 HA 0.05 0.19 0.56 -0.75 4.63 4.68 1feoA19 ASP 14 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 1feoA19 ASP 14 HB3 0.01 -0.07 -0.00 -0.04 2.70 2.60 1feoA19 CYS 15 H 0.06 0.12 -0.56 -0.55 8.50 7.58 1feoA19 CYS 15 HA 0.02 0.08 0.80 -0.75 4.58 4.72 1feoA19 CYS 15 HB2 0.04 0.24 -0.38 -0.04 2.97 2.83 1feoA19 CYS 15 HB3 0.02 -0.18 -0.06 -0.04 2.97 2.70 1feoA19 CYS 16 H 0.02 0.79 0.29 -0.55 8.50 9.05 1feoA19 CYS 16 HA 0.02 0.21 0.53 -0.75 4.58 4.59 1feoA19 CYS 16 HB2 0.01 0.01 -0.09 -0.04 2.97 2.86 1feoA19 CYS 16 HB3 0.01 -0.03 -0.05 -0.04 2.97 2.87 1feoA19 THR 17 H 0.02 -0.10 -0.10 -0.55 8.28 7.56 1feoA19 THR 17 HA 0.02 0.22 0.74 -0.75 4.39 4.61 1feoA19 THR 17 HB 0.01 0.06 0.04 -0.04 4.32 4.40 1feoA19 THR 17 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1feoA19 GLY 18 H 0.03 -0.10 -0.08 -0.55 8.43 7.73 1feoA19 GLY 18 HA2 0.06 0.25 0.69 -0.51 4.01 4.51 1feoA19 GLY 18 HA3 0.05 -0.01 0.35 -0.51 4.01 3.89 1feoA19 SER 19 H 0.04 0.37 0.12 -0.55 8.46 8.45 1feoA19 SER 19 HA 0.02 0.16 0.94 -0.75 4.49 4.86 1feoA19 SER 19 HB2 -0.03 0.16 0.07 -0.04 3.95 4.11 1feoA19 SER 19 HB3 -0.21 -0.04 0.14 -0.04 3.93 3.78 1feoA19 CYS 20 H -0.11 0.25 0.13 -0.55 8.50 8.22 1feoA19 CYS 20 HA -0.03 -0.06 0.25 -0.75 4.58 3.98 1feoA19 CYS 20 HB2 -0.08 0.28 0.05 -0.04 2.97 3.18 1feoA19 CYS 20 HB3 -0.06 0.11 0.01 -0.04 2.97 2.99 1feoA19 ARG 21 H -0.02 0.35 -0.22 -0.55 8.46 8.02 1feoA19 ARG 21 HA -0.02 0.11 0.76 -0.75 4.34 4.43 1feoA19 ARG 21 HB2 -0.01 0.19 0.03 -0.04 1.90 2.07 1feoA19 ARG 21 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 1feoA19 ARG 21 HG2 -0.01 0.11 -0.11 -0.04 1.67 1.62 1feoA19 ARG 21 HG3 -0.00 0.12 -0.50 -0.04 1.67 1.24 1feoA19 ARG 21 HD2 0.00 -0.30 -0.01 -0.04 3.22 2.87 1feoA19 ARG 21 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1feoA19 SER 22 H -0.02 0.19 0.03 -0.55 8.46 8.12 1feoA19 SER 22 HA -0.01 0.03 0.31 -0.75 4.49 4.06 1feoA19 SER 22 HB2 -0.01 0.04 -0.44 -0.04 3.95 3.50 1feoA19 SER 22 HB3 -0.01 0.06 0.31 -0.04 3.93 4.25 1feoA19 GLY 23 H -0.02 0.05 -0.25 -0.55 8.43 7.66 1feoA19 GLY 23 HA2 -0.02 0.17 0.23 -0.51 4.01 3.88 1feoA19 GLY 23 HA3 -0.01 0.15 0.61 -0.51 4.01 4.25 1feoA19 LYS 24 H -0.01 0.23 -0.76 -0.55 8.42 7.33 1feoA19 LYS 24 HA -0.01 0.37 0.60 -0.75 4.32 4.52 1feoA19 LYS 24 HB2 -0.01 0.08 -0.03 -0.04 1.87 1.87 1feoA19 LYS 24 HB3 -0.00 0.01 -0.27 -0.04 1.79 1.48 1feoA19 LYS 24 HG2 -0.01 0.01 -0.58 -0.04 1.46 0.84 1feoA19 LYS 24 HG3 -0.01 0.10 -0.30 -0.04 1.46 1.22 1feoA19 LYS 24 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1feoA19 LYS 24 HD3 -0.00 0.08 -0.05 -0.04 1.68 1.66 1feoA19 LYS 24 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.97 1feoA19 LYS 24 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1feoA19 CYS 25 H -0.01 0.77 0.14 -0.55 8.50 8.86 1feoA19 CYS 25 HA -0.01 0.13 0.23 -0.75 4.58 4.18 1feoA19 CYS 25 HB2 0.00 -0.11 -0.07 -0.04 2.97 2.76 1feoA19 CYS 25 HB3 0.01 -0.11 -0.22 -0.04 2.97 2.61 1feoA19 GLY 26 H 0.00 0.79 0.21 -0.55 8.43 8.89 1feoA19 GLY 26 HA2 0.01 -0.01 0.24 -0.51 4.01 3.73 1feoA19 GLY 26 HA3 0.00 0.18 0.24 -0.51 4.01 3.93