============================================================================= 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 -2.382 -8.643 -1.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA12 CYS 1 HA 0.02 0.05 0.04 -0.75 4.58 3.94 1feoA12 CYS 1 HB2 0.02 -0.27 -0.78 -0.04 2.97 1.90 1feoA12 CYS 1 HB3 0.02 0.08 -0.47 -0.04 2.97 2.56 1feoA12 LYS 2 H 0.01 0.29 0.43 -0.55 8.42 8.60 1feoA12 LYS 2 HA 0.01 0.22 0.96 -0.75 4.32 4.75 1feoA12 LYS 2 HB2 0.00 0.08 -0.05 -0.04 1.87 1.87 1feoA12 LYS 2 HB3 0.00 -0.10 -0.09 -0.04 1.79 1.56 1feoA12 LYS 2 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1feoA12 LYS 2 HG3 0.00 0.11 0.08 -0.04 1.46 1.61 1feoA12 LYS 2 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.56 1feoA12 LYS 2 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1feoA12 LYS 2 HE2 0.00 0.07 -0.04 -0.04 2.99 2.98 1feoA12 LYS 2 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1feoA12 GLY 3 H 0.00 0.21 0.10 -0.55 8.43 8.20 1feoA12 GLY 3 HA2 0.00 -0.04 0.42 -0.51 4.01 3.89 1feoA12 GLY 3 HA3 0.00 0.13 0.27 -0.51 4.01 3.90 1feoA12 LYS 4 H 0.00 0.06 0.13 -0.55 8.42 8.06 1feoA12 LYS 4 HA -0.00 -0.18 -0.01 -0.75 4.32 3.38 1feoA12 LYS 4 HB2 -0.00 0.13 -0.05 -0.04 1.87 1.91 1feoA12 LYS 4 HB3 0.00 -0.14 0.04 -0.04 1.79 1.65 1feoA12 LYS 4 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 1feoA12 LYS 4 HG3 0.00 -0.09 0.08 -0.04 1.46 1.41 1feoA12 LYS 4 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.61 1feoA12 LYS 4 HD3 -0.00 0.03 -0.10 -0.04 1.68 1.57 1feoA12 LYS 4 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1feoA12 LYS 4 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1feoA12 GLY 5 H -0.01 0.34 0.19 -0.55 8.43 8.41 1feoA12 GLY 5 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1feoA12 GLY 5 HA3 -0.00 0.15 0.74 -0.51 4.01 4.39 1feoA12 ALA 6 H -0.00 0.05 0.06 -0.55 8.40 7.96 1feoA12 ALA 6 HA -0.00 0.16 0.81 -0.75 4.34 4.56 1feoA12 ALA 6 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.38 1feoA12 LYS 7 H -0.00 0.14 0.17 -0.55 8.42 8.18 1feoA12 LYS 7 HA -0.01 0.31 0.54 -0.75 4.32 4.40 1feoA12 LYS 7 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.98 1feoA12 LYS 7 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1feoA12 LYS 7 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1feoA12 LYS 7 HG3 -0.01 0.12 0.13 -0.04 1.46 1.66 1feoA12 LYS 7 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 1feoA12 LYS 7 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1feoA12 LYS 7 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1feoA12 LYS 7 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 1feoA12 CYS 8 H -0.02 0.51 0.21 -0.55 8.50 8.66 1feoA12 CYS 8 HA -0.01 0.26 0.81 -0.75 4.58 4.89 1feoA12 CYS 8 HB2 -0.03 -0.10 0.03 -0.04 2.97 2.83 1feoA12 CYS 8 HB3 -0.02 0.07 -0.16 -0.04 2.97 2.82 1feoA12 SER 9 H -0.02 -0.09 0.10 -0.55 8.46 7.90 1feoA12 SER 9 HA -0.01 0.31 0.83 -0.75 4.49 4.87 1feoA12 SER 9 HB2 -0.01 -0.14 0.12 -0.04 3.95 3.88 1feoA12 SER 9 HB3 -0.01 0.04 -0.04 -0.04 3.93 3.88 1feoA12 ARG 10 H -0.04 -0.19 0.04 -0.55 8.46 7.73 1feoA12 ARG 10 HA -0.03 0.11 0.33 -0.75 4.34 3.99 1feoA12 ARG 10 HB2 -0.02 0.23 -0.30 -0.04 1.90 1.77 1feoA12 ARG 10 HB3 -0.02 -0.04 -0.08 -0.04 1.80 1.62 1feoA12 ARG 10 HG2 -0.02 -0.00 -0.06 -0.04 1.67 1.55 1feoA12 ARG 10 HG3 -0.03 -0.05 0.09 -0.04 1.67 1.64 1feoA12 ARG 10 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1feoA12 ARG 10 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 1feoA12 LEU 11 H -0.05 0.14 0.03 -0.55 8.37 7.95 1feoA12 LEU 11 HA -0.20 -0.07 0.45 -0.75 4.35 3.78 1feoA12 LEU 11 HB2 -0.09 0.19 -0.32 -0.04 1.64 1.38 1feoA12 LEU 11 HB3 -0.08 0.06 0.13 -0.04 1.64 1.70 1feoA12 LEU 11 HG -0.34 -0.13 0.18 -0.04 1.64 1.30 1feoA12 LEU 11 HD13 -0.09 0.04 0.06 -0.04 0.93 0.90 1feoA12 LEU 11 HD23 -0.25 0.02 0.08 -0.04 0.89 0.70 1feoA12 MET 12 H -0.07 -0.01 0.11 -0.55 8.47 7.95 1feoA12 MET 12 HA 0.08 0.33 0.90 -0.75 4.52 5.08 1feoA12 MET 12 HB2 0.01 -0.07 0.05 -0.04 2.15 2.09 1feoA12 MET 12 HB3 0.04 0.16 0.15 -0.04 2.03 2.34 1feoA12 MET 12 HG2 0.02 0.12 -0.14 -0.04 2.63 2.59 1feoA12 MET 12 HG3 -0.00 -0.25 -0.04 -0.04 2.56 2.23 1feoA12 MET 12 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 1feoA12 TYR 13 H -0.29 -0.06 -0.27 -0.55 8.29 7.12 1feoA12 TYR 13 HA 0.00 -0.11 0.43 -0.75 4.56 4.12 1feoA12 TYR 13 HB2 0.00 0.14 -0.18 -0.04 3.06 2.98 1feoA12 TYR 13 HB3 0.00 0.10 0.12 -0.04 2.98 3.17 1feoA12 TYR 13 HD2 0.00 0.05 -0.09 -0.04 7.15 7.08 1feoA12 TYR 13 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1feoA12 ASP 14 H 0.02 -0.10 0.01 -0.55 8.40 7.78 1feoA12 ASP 14 HA 0.05 0.38 0.86 -0.75 4.63 5.17 1feoA12 ASP 14 HB2 0.02 0.13 0.09 -0.04 2.71 2.91 1feoA12 ASP 14 HB3 0.02 -0.04 -0.24 -0.04 2.70 2.40 1feoA12 CYS 15 H 0.05 0.14 0.04 -0.55 8.50 8.18 1feoA12 CYS 15 HA 0.01 0.19 0.87 -0.75 4.58 4.90 1feoA12 CYS 15 HB2 0.02 0.31 -0.40 -0.04 2.97 2.87 1feoA12 CYS 15 HB3 0.01 -0.10 -0.03 -0.04 2.97 2.81 1feoA12 CYS 16 H 0.01 0.50 0.11 -0.55 8.50 8.58 1feoA12 CYS 16 HA 0.02 0.23 0.52 -0.75 4.58 4.59 1feoA12 CYS 16 HB2 0.01 -0.08 -0.20 -0.04 2.97 2.66 1feoA12 CYS 16 HB3 0.01 0.01 -0.08 -0.04 2.97 2.87 1feoA12 THR 17 H 0.01 -0.12 -0.10 -0.55 8.28 7.53 1feoA12 THR 17 HA 0.01 0.23 0.76 -0.75 4.39 4.64 1feoA12 THR 17 HB 0.01 0.07 0.04 -0.04 4.32 4.40 1feoA12 THR 17 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 1feoA12 GLY 18 H 0.02 -0.07 -0.07 -0.55 8.43 7.76 1feoA12 GLY 18 HA2 0.05 0.23 0.75 -0.51 4.01 4.53 1feoA12 GLY 18 HA3 0.03 -0.00 0.37 -0.51 4.01 3.89 1feoA12 SER 19 H 0.00 0.47 0.19 -0.55 8.46 8.58 1feoA12 SER 19 HA -0.03 0.06 0.96 -0.75 4.49 4.73 1feoA12 SER 19 HB2 -0.07 0.11 0.06 -0.04 3.95 4.01 1feoA12 SER 19 HB3 -0.31 -0.17 0.21 -0.04 3.93 3.62 1feoA12 CYS 20 H -0.17 0.02 0.13 -0.55 8.50 7.93 1feoA12 CYS 20 HA -0.05 0.03 0.12 -0.75 4.58 3.93 1feoA12 CYS 20 HB2 -0.10 -0.19 -0.05 -0.04 2.97 2.59 1feoA12 CYS 20 HB3 -0.10 0.21 -0.06 -0.04 2.97 2.98 1feoA12 ARG 21 H -0.03 0.40 -0.14 -0.55 8.46 8.14 1feoA12 ARG 21 HA -0.03 0.10 0.71 -0.75 4.34 4.37 1feoA12 ARG 21 HB2 -0.02 0.15 0.04 -0.04 1.90 2.03 1feoA12 ARG 21 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.78 1feoA12 ARG 21 HG2 -0.03 0.18 -0.06 -0.04 1.67 1.72 1feoA12 ARG 21 HG3 -0.02 0.12 -0.45 -0.04 1.67 1.28 1feoA12 ARG 21 HD2 -0.01 -0.34 0.02 -0.04 3.22 2.84 1feoA12 ARG 21 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 1feoA12 SER 22 H -0.03 0.19 0.06 -0.55 8.46 8.14 1feoA12 SER 22 HA -0.02 0.07 0.32 -0.75 4.49 4.10 1feoA12 SER 22 HB2 -0.01 0.03 -0.43 -0.04 3.95 3.50 1feoA12 SER 22 HB3 -0.01 0.06 0.31 -0.04 3.93 4.25 1feoA12 GLY 23 H -0.03 -0.00 -0.21 -0.55 8.43 7.65 1feoA12 GLY 23 HA2 -0.02 -0.02 0.16 -0.51 4.01 3.62 1feoA12 GLY 23 HA3 -0.02 0.25 0.55 -0.51 4.01 4.29 1feoA12 LYS 24 H -0.02 0.28 -0.77 -0.55 8.42 7.35 1feoA12 LYS 24 HA -0.01 0.31 0.56 -0.75 4.32 4.43 1feoA12 LYS 24 HB2 -0.01 0.11 -0.05 -0.04 1.87 1.87 1feoA12 LYS 24 HB3 -0.01 -0.04 -0.29 -0.04 1.79 1.42 1feoA12 LYS 24 HG2 -0.01 0.06 -0.20 -0.04 1.46 1.27 1feoA12 LYS 24 HG3 -0.01 -0.12 -0.81 -0.04 1.46 0.48 1feoA12 LYS 24 HD2 -0.01 0.26 -0.14 -0.04 1.69 1.75 1feoA12 LYS 24 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1feoA12 LYS 24 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1feoA12 LYS 24 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1feoA12 CYS 25 H -0.01 0.68 0.10 -0.55 8.50 8.72 1feoA12 CYS 25 HA -0.02 -0.02 0.15 -0.75 4.58 3.94 1feoA12 CYS 25 HB2 -0.01 -0.04 -0.06 -0.04 2.97 2.82 1feoA12 CYS 25 HB3 -0.00 -0.05 -0.17 -0.04 2.97 2.71 1feoA12 GLY 26 H -0.01 0.64 0.12 -0.55 8.43 8.64 1feoA12 GLY 26 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1feoA12 GLY 26 HA3 -0.01 0.19 0.24 -0.51 4.01 3.92