============================================================================= 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 -2.639 -8.432 -2.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA17 CYS 1 HA 0.02 0.04 0.04 -0.75 4.58 3.92 1feoA17 CYS 1 HB2 0.02 -0.25 -0.73 -0.04 2.97 1.97 1feoA17 CYS 1 HB3 0.03 0.09 -0.47 -0.04 2.97 2.58 1feoA17 LYS 2 H 0.02 0.27 0.43 -0.55 8.42 8.58 1feoA17 LYS 2 HA 0.01 0.23 0.95 -0.75 4.32 4.76 1feoA17 LYS 2 HB2 0.01 0.09 -0.03 -0.04 1.87 1.90 1feoA17 LYS 2 HB3 0.00 -0.08 -0.10 -0.04 1.79 1.58 1feoA17 LYS 2 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1feoA17 LYS 2 HG3 0.00 -0.10 0.12 -0.04 1.46 1.45 1feoA17 LYS 2 HD2 0.01 0.25 -0.09 -0.04 1.69 1.81 1feoA17 LYS 2 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1feoA17 LYS 2 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1feoA17 LYS 2 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 1feoA17 GLY 3 H 0.00 0.19 0.11 -0.55 8.43 8.19 1feoA17 GLY 3 HA2 0.01 -0.00 0.47 -0.51 4.01 3.98 1feoA17 GLY 3 HA3 0.00 0.12 0.28 -0.51 4.01 3.89 1feoA17 LYS 4 H 0.01 0.08 0.13 -0.55 8.42 8.08 1feoA17 LYS 4 HA 0.00 -0.16 0.09 -0.75 4.32 3.50 1feoA17 LYS 4 HB2 0.00 0.09 -0.05 -0.04 1.87 1.88 1feoA17 LYS 4 HB3 0.01 -0.13 0.05 -0.04 1.79 1.68 1feoA17 LYS 4 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 1feoA17 LYS 4 HG3 0.00 -0.08 0.08 -0.04 1.46 1.42 1feoA17 LYS 4 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 1feoA17 LYS 4 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1feoA17 LYS 4 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1feoA17 LYS 4 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 1feoA17 GLY 5 H -0.00 0.36 0.20 -0.55 8.43 8.45 1feoA17 GLY 5 HA2 -0.00 0.07 0.26 -0.51 4.01 3.82 1feoA17 GLY 5 HA3 -0.00 0.11 0.70 -0.51 4.01 4.31 1feoA17 ALA 6 H -0.00 0.01 0.08 -0.55 8.40 7.95 1feoA17 ALA 6 HA -0.00 0.17 0.86 -0.75 4.34 4.62 1feoA17 ALA 6 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1feoA17 LYS 7 H -0.00 0.12 0.17 -0.55 8.42 8.15 1feoA17 LYS 7 HA -0.01 0.39 0.54 -0.75 4.32 4.49 1feoA17 LYS 7 HB2 -0.01 0.03 0.08 -0.04 1.87 1.94 1feoA17 LYS 7 HB3 -0.00 0.00 0.17 -0.04 1.79 1.92 1feoA17 LYS 7 HG2 -0.00 -0.07 0.15 -0.04 1.46 1.49 1feoA17 LYS 7 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.38 1feoA17 LYS 7 HD2 -0.00 0.02 0.10 -0.04 1.69 1.76 1feoA17 LYS 7 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 1feoA17 LYS 7 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1feoA17 LYS 7 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1feoA17 CYS 8 H -0.01 0.56 0.26 -0.55 8.50 8.76 1feoA17 CYS 8 HA -0.01 0.18 0.77 -0.75 4.58 4.77 1feoA17 CYS 8 HB2 -0.02 -0.17 0.00 -0.04 2.97 2.74 1feoA17 CYS 8 HB3 -0.01 0.08 -0.16 -0.04 2.97 2.84 1feoA17 SER 9 H -0.02 0.05 0.05 -0.55 8.46 8.00 1feoA17 SER 9 HA -0.02 0.22 0.51 -0.75 4.49 4.45 1feoA17 SER 9 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 1feoA17 SER 9 HB3 -0.02 -0.08 0.04 -0.04 3.93 3.83 1feoA17 ARG 10 H -0.02 0.17 0.09 -0.55 8.46 8.15 1feoA17 ARG 10 HA -0.03 0.06 0.31 -0.75 4.34 3.92 1feoA17 ARG 10 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 1feoA17 ARG 10 HB3 -0.04 0.07 -0.03 -0.04 1.80 1.76 1feoA17 ARG 10 HG2 -0.02 -0.00 0.07 -0.04 1.67 1.67 1feoA17 ARG 10 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1feoA17 ARG 10 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 1feoA17 ARG 10 HD3 -0.03 0.02 -0.05 -0.04 3.22 3.11 1feoA17 LEU 11 H -0.06 0.08 -0.36 -0.55 8.37 7.48 1feoA17 LEU 11 HA -0.18 -0.05 0.44 -0.75 4.35 3.81 1feoA17 LEU 11 HB2 -0.11 0.08 -0.42 -0.04 1.64 1.15 1feoA17 LEU 11 HB3 -0.15 0.03 0.13 -0.04 1.64 1.61 1feoA17 LEU 11 HG -0.26 -0.03 0.20 -0.04 1.64 1.52 1feoA17 LEU 11 HD13 -0.11 0.02 0.03 -0.04 0.93 0.82 1feoA17 LEU 11 HD23 -0.72 -0.02 -0.03 -0.04 0.89 0.09 1feoA17 MET 12 H -0.10 0.11 -0.00 -0.55 8.47 7.93 1feoA17 MET 12 HA 0.01 0.32 0.93 -0.75 4.52 5.02 1feoA17 MET 12 HB2 -0.01 -0.10 -0.01 -0.04 2.15 2.00 1feoA17 MET 12 HB3 0.02 0.13 0.12 -0.04 2.03 2.26 1feoA17 MET 12 HG2 -0.00 0.15 -0.17 -0.04 2.63 2.57 1feoA17 MET 12 HG3 -0.02 -0.18 -0.17 -0.04 2.56 2.15 1feoA17 MET 12 HE3 -0.00 -0.02 -0.02 -0.04 2.10 2.02 1feoA17 TYR 13 H -0.30 -0.03 -0.07 -0.55 8.29 7.34 1feoA17 TYR 13 HA 0.00 -0.08 0.44 -0.75 4.56 4.17 1feoA17 TYR 13 HB2 0.00 0.13 -0.27 -0.04 3.06 2.88 1feoA17 TYR 13 HB3 0.00 0.10 0.16 -0.04 2.98 3.21 1feoA17 TYR 13 HD2 0.00 0.07 -0.09 -0.04 7.15 7.09 1feoA17 TYR 13 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1feoA17 ASP 14 H 0.03 -0.09 -0.02 -0.55 8.40 7.77 1feoA17 ASP 14 HA 0.05 0.40 0.94 -0.75 4.63 5.26 1feoA17 ASP 14 HB2 0.02 0.12 0.09 -0.04 2.71 2.90 1feoA17 ASP 14 HB3 0.02 -0.03 -0.18 -0.04 2.70 2.47 1feoA17 CYS 15 H 0.06 0.13 -0.01 -0.55 8.50 8.14 1feoA17 CYS 15 HA 0.02 0.16 0.84 -0.75 4.58 4.84 1feoA17 CYS 15 HB2 0.04 0.24 -0.38 -0.04 2.97 2.83 1feoA17 CYS 15 HB3 0.02 -0.09 -0.05 -0.04 2.97 2.81 1feoA17 CYS 16 H 0.02 0.56 0.21 -0.55 8.50 8.74 1feoA17 CYS 16 HA 0.02 0.22 0.52 -0.75 4.58 4.59 1feoA17 CYS 16 HB2 0.01 -0.03 -0.07 -0.04 2.97 2.84 1feoA17 CYS 16 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.89 1feoA17 THR 17 H 0.02 -0.13 -0.11 -0.55 8.28 7.51 1feoA17 THR 17 HA 0.02 0.24 0.77 -0.75 4.39 4.67 1feoA17 THR 17 HB 0.01 0.07 0.04 -0.04 4.32 4.40 1feoA17 THR 17 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1feoA17 GLY 18 H 0.03 -0.10 -0.07 -0.55 8.43 7.74 1feoA17 GLY 18 HA2 0.06 0.30 0.75 -0.51 4.01 4.61 1feoA17 GLY 18 HA3 0.04 -0.03 0.37 -0.51 4.01 3.88 1feoA17 SER 19 H 0.03 0.22 0.18 -0.55 8.46 8.34 1feoA17 SER 19 HA 0.01 0.11 0.99 -0.75 4.49 4.85 1feoA17 SER 19 HB2 -0.06 0.10 0.08 -0.04 3.95 4.03 1feoA17 SER 19 HB3 -0.27 -0.09 0.23 -0.04 3.93 3.76 1feoA17 CYS 20 H -0.13 0.02 0.16 -0.55 8.50 8.00 1feoA17 CYS 20 HA -0.04 0.02 0.19 -0.75 4.58 4.00 1feoA17 CYS 20 HB2 -0.08 -0.22 -0.01 -0.04 2.97 2.62 1feoA17 CYS 20 HB3 -0.08 0.25 -0.04 -0.04 2.97 3.06 1feoA17 ARG 21 H -0.02 0.29 -0.17 -0.55 8.46 8.00 1feoA17 ARG 21 HA -0.03 0.05 0.65 -0.75 4.34 4.25 1feoA17 ARG 21 HB2 -0.01 0.49 0.08 -0.04 1.90 2.42 1feoA17 ARG 21 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.73 1feoA17 ARG 21 HG2 -0.02 0.15 -0.08 -0.04 1.67 1.68 1feoA17 ARG 21 HG3 -0.02 0.03 -0.69 -0.04 1.67 0.95 1feoA17 ARG 21 HD2 -0.00 -0.23 -0.00 -0.04 3.22 2.94 1feoA17 ARG 21 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1feoA17 SER 22 H -0.02 0.18 0.09 -0.55 8.46 8.16 1feoA17 SER 22 HA -0.01 0.04 0.33 -0.75 4.49 4.09 1feoA17 SER 22 HB2 -0.01 -0.01 -0.36 -0.04 3.95 3.53 1feoA17 SER 22 HB3 -0.01 0.11 0.32 -0.04 3.93 4.32 1feoA17 GLY 23 H -0.02 0.02 -0.22 -0.55 8.43 7.66 1feoA17 GLY 23 HA2 -0.02 0.09 0.21 -0.51 4.01 3.78 1feoA17 GLY 23 HA3 -0.01 0.17 0.56 -0.51 4.01 4.22 1feoA17 LYS 24 H -0.01 0.27 -0.73 -0.55 8.42 7.39 1feoA17 LYS 24 HA -0.01 0.25 0.56 -0.75 4.32 4.37 1feoA17 LYS 24 HB2 -0.01 0.15 -0.05 -0.04 1.87 1.92 1feoA17 LYS 24 HB3 -0.01 -0.01 -0.25 -0.04 1.79 1.49 1feoA17 LYS 24 HG2 -0.01 0.01 -0.57 -0.04 1.46 0.85 1feoA17 LYS 24 HG3 -0.01 0.10 -0.34 -0.04 1.46 1.17 1feoA17 LYS 24 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 1feoA17 LYS 24 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1feoA17 LYS 24 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.81 1feoA17 LYS 24 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1feoA17 CYS 25 H -0.01 0.64 0.10 -0.55 8.50 8.68 1feoA17 CYS 25 HA -0.01 -0.02 0.17 -0.75 4.58 3.96 1feoA17 CYS 25 HB2 0.00 -0.04 -0.04 -0.04 2.97 2.85 1feoA17 CYS 25 HB3 0.00 -0.09 -0.18 -0.04 2.97 2.67 1feoA17 GLY 26 H -0.00 0.49 0.15 -0.55 8.43 8.52 1feoA17 GLY 26 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 1feoA17 GLY 26 HA3 0.01 -0.05 0.19 -0.51 4.01 3.65