============================================================================= 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 -2.954 -7.995 -1.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA1 CYS 1 HA 0.02 0.04 0.04 -0.75 4.58 3.93 1feoA1 CYS 1 HB2 0.02 -0.24 -0.71 -0.04 2.97 2.00 1feoA1 CYS 1 HB3 0.02 0.09 -0.45 -0.04 2.97 2.59 1feoA1 LYS 2 H 0.01 0.25 0.45 -0.55 8.42 8.58 1feoA1 LYS 2 HA 0.01 0.24 0.95 -0.75 4.32 4.76 1feoA1 LYS 2 HB2 0.00 0.10 -0.01 -0.04 1.87 1.92 1feoA1 LYS 2 HB3 0.00 -0.09 -0.06 -0.04 1.79 1.61 1feoA1 LYS 2 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1feoA1 LYS 2 HG3 0.00 -0.09 0.12 -0.04 1.46 1.45 1feoA1 LYS 2 HD2 0.00 0.08 -0.33 -0.04 1.69 1.41 1feoA1 LYS 2 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 1feoA1 LYS 2 HE2 0.00 -0.07 0.03 -0.04 2.99 2.91 1feoA1 LYS 2 HE3 0.00 -0.01 0.12 -0.04 2.99 3.06 1feoA1 GLY 3 H 0.00 0.20 0.11 -0.55 8.43 8.20 1feoA1 GLY 3 HA2 0.00 0.02 0.51 -0.51 4.01 4.04 1feoA1 GLY 3 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 1feoA1 LYS 4 H 0.00 0.10 0.12 -0.55 8.42 8.09 1feoA1 LYS 4 HA 0.00 -0.20 -0.03 -0.75 4.32 3.33 1feoA1 LYS 4 HB2 0.00 0.13 -0.05 -0.04 1.87 1.91 1feoA1 LYS 4 HB3 0.00 -0.17 0.01 -0.04 1.79 1.60 1feoA1 LYS 4 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 1feoA1 LYS 4 HG3 0.00 0.04 0.07 -0.04 1.46 1.54 1feoA1 LYS 4 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 1feoA1 LYS 4 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1feoA1 LYS 4 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1feoA1 LYS 4 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 1feoA1 GLY 5 H -0.00 -0.01 0.17 -0.55 8.43 8.04 1feoA1 GLY 5 HA2 -0.01 0.01 0.24 -0.51 4.01 3.75 1feoA1 GLY 5 HA3 -0.00 0.17 0.82 -0.51 4.01 4.49 1feoA1 ALA 6 H -0.00 0.01 0.15 -0.55 8.40 8.01 1feoA1 ALA 6 HA -0.00 0.17 0.89 -0.75 4.34 4.64 1feoA1 ALA 6 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 1feoA1 LYS 7 H -0.01 0.14 0.18 -0.55 8.42 8.18 1feoA1 LYS 7 HA -0.01 0.31 0.52 -0.75 4.32 4.38 1feoA1 LYS 7 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 1feoA1 LYS 7 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.84 1feoA1 LYS 7 HG2 -0.01 0.17 0.06 -0.04 1.46 1.63 1feoA1 LYS 7 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.49 1feoA1 LYS 7 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1feoA1 LYS 7 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1feoA1 LYS 7 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1feoA1 LYS 7 HE3 -0.01 0.12 -0.03 -0.04 2.99 3.03 1feoA1 CYS 8 H -0.02 0.48 0.25 -0.55 8.50 8.66 1feoA1 CYS 8 HA -0.01 0.22 0.85 -0.75 4.58 4.89 1feoA1 CYS 8 HB2 -0.03 -0.12 0.05 -0.04 2.97 2.83 1feoA1 CYS 8 HB3 -0.03 0.02 -0.08 -0.04 2.97 2.84 1feoA1 SER 9 H -0.03 -0.00 0.04 -0.55 8.46 7.92 1feoA1 SER 9 HA -0.02 0.33 0.91 -0.75 4.49 4.95 1feoA1 SER 9 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.85 1feoA1 SER 9 HB3 -0.01 -0.11 0.09 -0.04 3.93 3.85 1feoA1 ARG 10 H -0.02 0.18 0.09 -0.55 8.46 8.15 1feoA1 ARG 10 HA -0.03 0.07 0.32 -0.75 4.34 3.95 1feoA1 ARG 10 HB2 -0.01 0.02 0.14 -0.04 1.90 2.00 1feoA1 ARG 10 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 1feoA1 ARG 10 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.56 1feoA1 ARG 10 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 1feoA1 ARG 10 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1feoA1 ARG 10 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.15 1feoA1 LEU 11 H -0.04 0.07 -0.35 -0.55 8.37 7.50 1feoA1 LEU 11 HA -0.16 -0.07 0.36 -0.75 4.35 3.73 1feoA1 LEU 11 HB2 -0.07 0.09 -0.45 -0.04 1.64 1.17 1feoA1 LEU 11 HB3 -0.07 0.01 0.07 -0.04 1.64 1.61 1feoA1 LEU 11 HG -0.40 -0.14 0.11 -0.04 1.64 1.16 1feoA1 LEU 11 HD13 -0.13 -0.01 0.18 -0.04 0.93 0.93 1feoA1 LEU 11 HD23 -0.08 0.00 0.03 -0.04 0.89 0.80 1feoA1 MET 12 H -0.11 0.01 0.08 -0.55 8.47 7.90 1feoA1 MET 12 HA 0.11 0.26 0.70 -0.75 4.52 4.84 1feoA1 MET 12 HB2 0.02 -0.03 -0.09 -0.04 2.15 2.01 1feoA1 MET 12 HB3 0.05 0.11 0.11 -0.04 2.03 2.25 1feoA1 MET 12 HG2 0.02 0.29 -0.30 -0.04 2.63 2.60 1feoA1 MET 12 HG3 -0.01 -0.30 -0.47 -0.04 2.56 1.74 1feoA1 MET 12 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1feoA1 TYR 13 H -0.30 -0.06 0.09 -0.55 8.29 7.47 1feoA1 TYR 13 HA 0.00 -0.10 0.46 -0.75 4.56 4.16 1feoA1 TYR 13 HB2 0.00 0.16 -0.13 -0.04 3.06 3.05 1feoA1 TYR 13 HB3 0.00 0.12 0.13 -0.04 2.98 3.18 1feoA1 TYR 13 HD2 0.00 0.04 -0.15 -0.04 7.15 7.01 1feoA1 TYR 13 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 1feoA1 ASP 14 H 0.01 -0.05 -0.01 -0.55 8.40 7.80 1feoA1 ASP 14 HA 0.05 0.40 0.94 -0.75 4.63 5.26 1feoA1 ASP 14 HB2 0.02 0.12 0.08 -0.04 2.71 2.89 1feoA1 ASP 14 HB3 0.02 -0.05 -0.19 -0.04 2.70 2.44 1feoA1 CYS 15 H 0.05 0.16 -0.02 -0.55 8.50 8.14 1feoA1 CYS 15 HA 0.01 0.11 0.86 -0.75 4.58 4.81 1feoA1 CYS 15 HB2 0.03 0.27 -0.21 -0.04 2.97 3.02 1feoA1 CYS 15 HB3 0.01 -0.14 0.02 -0.04 2.97 2.82 1feoA1 CYS 16 H 0.01 0.59 0.26 -0.55 8.50 8.82 1feoA1 CYS 16 HA 0.02 0.22 0.55 -0.75 4.58 4.62 1feoA1 CYS 16 HB2 0.01 -0.01 -0.05 -0.04 2.97 2.88 1feoA1 CYS 16 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.89 1feoA1 THR 17 H 0.02 -0.12 -0.07 -0.55 8.28 7.55 1feoA1 THR 17 HA 0.01 0.23 0.74 -0.75 4.39 4.62 1feoA1 THR 17 HB 0.01 0.07 0.05 -0.04 4.32 4.40 1feoA1 THR 17 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 1feoA1 GLY 18 H 0.02 -0.09 -0.06 -0.55 8.43 7.76 1feoA1 GLY 18 HA2 0.06 0.25 0.65 -0.51 4.01 4.45 1feoA1 GLY 18 HA3 0.04 -0.01 0.36 -0.51 4.01 3.88 1feoA1 SER 19 H 0.03 0.33 0.12 -0.55 8.46 8.40 1feoA1 SER 19 HA -0.00 0.12 1.01 -0.75 4.49 4.86 1feoA1 SER 19 HB2 -0.05 0.20 0.15 -0.04 3.95 4.21 1feoA1 SER 19 HB3 -0.27 -0.12 0.23 -0.04 3.93 3.73 1feoA1 CYS 20 H -0.15 0.11 0.17 -0.55 8.50 8.07 1feoA1 CYS 20 HA -0.05 0.04 0.39 -0.75 4.58 4.21 1feoA1 CYS 20 HB2 -0.11 -0.06 0.04 -0.04 2.97 2.80 1feoA1 CYS 20 HB3 -0.08 0.06 -0.05 -0.04 2.97 2.86 1feoA1 ARG 21 H -0.03 0.33 -0.22 -0.55 8.46 8.00 1feoA1 ARG 21 HA -0.02 0.14 0.81 -0.75 4.34 4.51 1feoA1 ARG 21 HB2 -0.01 0.25 0.04 -0.04 1.90 2.14 1feoA1 ARG 21 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 1feoA1 ARG 21 HG2 -0.01 0.13 -0.14 -0.04 1.67 1.61 1feoA1 ARG 21 HG3 -0.01 0.01 -0.52 -0.04 1.67 1.11 1feoA1 ARG 21 HD2 -0.00 -0.30 -0.02 -0.04 3.22 2.85 1feoA1 ARG 21 HD3 -0.00 0.06 -0.03 -0.04 3.22 3.21 1feoA1 SER 22 H -0.02 0.19 0.01 -0.55 8.46 8.09 1feoA1 SER 22 HA -0.02 0.06 0.30 -0.75 4.49 4.08 1feoA1 SER 22 HB2 -0.01 0.03 -0.44 -0.04 3.95 3.49 1feoA1 SER 22 HB3 -0.01 0.06 0.30 -0.04 3.93 4.24 1feoA1 GLY 23 H -0.03 -0.01 -0.23 -0.55 8.43 7.62 1feoA1 GLY 23 HA2 -0.03 0.03 0.18 -0.51 4.01 3.68 1feoA1 GLY 23 HA3 -0.02 0.24 0.59 -0.51 4.01 4.32 1feoA1 LYS 24 H -0.02 0.24 -0.74 -0.55 8.42 7.35 1feoA1 LYS 24 HA -0.01 0.24 0.54 -0.75 4.32 4.34 1feoA1 LYS 24 HB2 -0.01 0.10 -0.02 -0.04 1.87 1.90 1feoA1 LYS 24 HB3 -0.01 0.03 -0.25 -0.04 1.79 1.52 1feoA1 LYS 24 HG2 -0.01 -0.10 -0.72 -0.04 1.46 0.59 1feoA1 LYS 24 HG3 -0.01 0.14 -0.18 -0.04 1.46 1.37 1feoA1 LYS 24 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 1feoA1 LYS 24 HD3 -0.01 0.11 -0.08 -0.04 1.68 1.66 1feoA1 LYS 24 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 1feoA1 LYS 24 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.92 1feoA1 CYS 25 H -0.01 0.60 0.07 -0.55 8.50 8.61 1feoA1 CYS 25 HA -0.02 0.07 0.30 -0.75 4.58 4.18 1feoA1 CYS 25 HB2 -0.00 -0.08 -0.03 -0.04 2.97 2.82 1feoA1 CYS 25 HB3 -0.00 -0.05 -0.16 -0.04 2.97 2.72 1feoA1 GLY 26 H -0.01 0.88 0.24 -0.55 8.43 8.99 1feoA1 GLY 26 HA2 0.00 0.02 0.22 -0.51 4.01 3.74 1feoA1 GLY 26 HA3 -0.00 0.20 0.22 -0.51 4.01 3.91