============================================================================= 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 -3.761 -8.370 -2.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feoA15 CYS 1 HA 0.02 0.02 -0.04 -0.75 4.58 3.83 1feoA15 CYS 1 HB2 0.02 -0.28 -0.80 -0.04 2.97 1.87 1feoA15 CYS 1 HB3 0.02 0.11 -0.48 -0.04 2.97 2.58 1feoA15 LYS 2 H 0.01 0.25 0.36 -0.55 8.42 8.49 1feoA15 LYS 2 HA 0.01 0.18 0.96 -0.75 4.32 4.71 1feoA15 LYS 2 HB2 0.01 0.09 -0.02 -0.04 1.87 1.91 1feoA15 LYS 2 HB3 0.00 -0.06 -0.07 -0.04 1.79 1.62 1feoA15 LYS 2 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1feoA15 LYS 2 HG3 0.00 0.09 0.02 -0.04 1.46 1.53 1feoA15 LYS 2 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.61 1feoA15 LYS 2 HD3 -0.00 0.01 -0.16 -0.04 1.68 1.49 1feoA15 LYS 2 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1feoA15 LYS 2 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1feoA15 GLY 3 H 0.00 0.20 0.09 -0.55 8.43 8.18 1feoA15 GLY 3 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 1feoA15 GLY 3 HA3 0.00 0.11 0.29 -0.51 4.01 3.91 1feoA15 LYS 4 H 0.01 0.03 0.14 -0.55 8.42 8.04 1feoA15 LYS 4 HA 0.00 -0.13 0.09 -0.75 4.32 3.53 1feoA15 LYS 4 HB2 0.01 -0.12 0.02 -0.04 1.87 1.73 1feoA15 LYS 4 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 1feoA15 LYS 4 HG2 0.00 0.30 -0.09 -0.04 1.46 1.63 1feoA15 LYS 4 HG3 0.00 -0.10 0.00 -0.04 1.46 1.32 1feoA15 LYS 4 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 1feoA15 LYS 4 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.48 1feoA15 LYS 4 HE2 0.00 0.05 -0.77 -0.04 2.99 2.23 1feoA15 LYS 4 HE3 0.00 0.03 -0.15 -0.04 2.99 2.83 1feoA15 GLY 5 H -0.00 0.82 0.14 -0.55 8.43 8.84 1feoA15 GLY 5 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1feoA15 GLY 5 HA3 -0.00 0.08 0.52 -0.51 4.01 4.10 1feoA15 ALA 6 H -0.00 0.06 -0.11 -0.55 8.40 7.80 1feoA15 ALA 6 HA -0.00 0.14 0.85 -0.75 4.34 4.57 1feoA15 ALA 6 HB3 0.00 -0.00 -0.07 -0.04 1.41 1.29 1feoA15 LYS 7 H -0.00 0.12 0.16 -0.55 8.42 8.14 1feoA15 LYS 7 HA -0.01 0.35 0.52 -0.75 4.32 4.43 1feoA15 LYS 7 HB2 -0.00 -0.02 0.18 -0.04 1.87 1.99 1feoA15 LYS 7 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.78 1feoA15 LYS 7 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1feoA15 LYS 7 HG3 -0.01 0.16 0.14 -0.04 1.46 1.71 1feoA15 LYS 7 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1feoA15 LYS 7 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1feoA15 LYS 7 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1feoA15 LYS 7 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1feoA15 CYS 8 H -0.01 0.58 0.27 -0.55 8.50 8.79 1feoA15 CYS 8 HA -0.01 0.18 0.76 -0.75 4.58 4.76 1feoA15 CYS 8 HB2 -0.02 -0.18 0.00 -0.04 2.97 2.73 1feoA15 CYS 8 HB3 -0.01 0.12 -0.14 -0.04 2.97 2.90 1feoA15 SER 9 H -0.02 0.06 0.05 -0.55 8.46 8.00 1feoA15 SER 9 HA -0.02 0.22 0.51 -0.75 4.49 4.45 1feoA15 SER 9 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1feoA15 SER 9 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.84 1feoA15 ARG 10 H -0.03 0.17 0.10 -0.55 8.46 8.15 1feoA15 ARG 10 HA -0.04 0.06 0.31 -0.75 4.34 3.92 1feoA15 ARG 10 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 1feoA15 ARG 10 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.75 1feoA15 ARG 10 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.66 1feoA15 ARG 10 HG3 -0.02 0.03 0.03 -0.04 1.67 1.66 1feoA15 ARG 10 HD2 -0.04 0.01 -0.11 -0.04 3.22 3.03 1feoA15 ARG 10 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 1feoA15 LEU 11 H -0.08 0.05 -0.40 -0.55 8.37 7.39 1feoA15 LEU 11 HA -0.18 -0.06 0.36 -0.75 4.35 3.72 1feoA15 LEU 11 HB2 -0.12 0.03 -0.46 -0.04 1.64 1.05 1feoA15 LEU 11 HB3 -0.24 0.02 0.15 -0.04 1.64 1.53 1feoA15 LEU 11 HG -0.15 0.03 0.27 -0.04 1.64 1.74 1feoA15 LEU 11 HD13 -0.09 0.00 0.04 -0.04 0.93 0.84 1feoA15 LEU 11 HD23 -0.42 -0.04 0.06 -0.04 0.89 0.45 1feoA15 MET 12 H -0.12 0.12 -0.03 -0.55 8.47 7.89 1feoA15 MET 12 HA -0.05 0.31 0.93 -0.75 4.52 4.96 1feoA15 MET 12 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.02 1feoA15 MET 12 HB3 0.03 0.13 0.14 -0.04 2.03 2.29 1feoA15 MET 12 HG2 -0.02 0.14 -0.17 -0.04 2.63 2.55 1feoA15 MET 12 HG3 -0.03 -0.18 -0.15 -0.04 2.56 2.16 1feoA15 MET 12 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1feoA15 TYR 13 H -0.44 -0.01 -0.16 -0.55 8.29 7.14 1feoA15 TYR 13 HA 0.00 -0.06 0.43 -0.75 4.56 4.18 1feoA15 TYR 13 HB2 0.00 0.16 -0.06 -0.04 3.06 3.12 1feoA15 TYR 13 HB3 0.00 0.09 0.12 -0.04 2.98 3.15 1feoA15 TYR 13 HD2 0.00 0.05 -0.11 -0.04 7.15 7.05 1feoA15 TYR 13 HE2 0.00 0.02 -0.02 -0.04 6.85 6.80 1feoA15 ASP 14 H 0.02 -0.07 -0.00 -0.55 8.40 7.80 1feoA15 ASP 14 HA 0.05 0.37 0.87 -0.75 4.63 5.17 1feoA15 ASP 14 HB2 0.02 0.11 0.09 -0.04 2.71 2.90 1feoA15 ASP 14 HB3 0.02 -0.02 -0.23 -0.04 2.70 2.43 1feoA15 CYS 15 H 0.05 0.17 0.03 -0.55 8.50 8.20 1feoA15 CYS 15 HA 0.02 0.24 0.91 -0.75 4.58 4.99 1feoA15 CYS 15 HB2 0.03 0.33 -0.42 -0.04 2.97 2.87 1feoA15 CYS 15 HB3 0.01 -0.11 -0.03 -0.04 2.97 2.80 1feoA15 CYS 16 H 0.01 0.33 -0.01 -0.55 8.50 8.28 1feoA15 CYS 16 HA 0.02 0.24 0.51 -0.75 4.58 4.59 1feoA15 CYS 16 HB2 0.01 -0.10 -0.18 -0.04 2.97 2.66 1feoA15 CYS 16 HB3 0.01 0.02 -0.07 -0.04 2.97 2.89 1feoA15 THR 17 H 0.02 -0.12 -0.14 -0.55 8.28 7.49 1feoA15 THR 17 HA 0.01 0.23 0.77 -0.75 4.39 4.64 1feoA15 THR 17 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1feoA15 THR 17 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 1feoA15 GLY 18 H 0.02 -0.01 -0.06 -0.55 8.43 7.83 1feoA15 GLY 18 HA2 0.04 0.21 0.76 -0.51 4.01 4.51 1feoA15 GLY 18 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1feoA15 SER 19 H 0.02 0.29 0.19 -0.55 8.46 8.41 1feoA15 SER 19 HA 0.02 0.08 0.96 -0.75 4.49 4.79 1feoA15 SER 19 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 1feoA15 SER 19 HB3 -0.11 -0.09 0.21 -0.04 3.93 3.90 1feoA15 CYS 20 H -0.09 0.03 0.14 -0.55 8.50 8.03 1feoA15 CYS 20 HA -0.03 0.01 0.17 -0.75 4.58 3.97 1feoA15 CYS 20 HB2 -0.07 -0.19 -0.02 -0.04 2.97 2.65 1feoA15 CYS 20 HB3 -0.07 0.20 -0.05 -0.04 2.97 3.01 1feoA15 ARG 21 H -0.02 0.33 -0.21 -0.55 8.46 8.00 1feoA15 ARG 21 HA -0.02 0.10 0.71 -0.75 4.34 4.37 1feoA15 ARG 21 HB2 -0.01 0.16 0.08 -0.04 1.90 2.09 1feoA15 ARG 21 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.78 1feoA15 ARG 21 HG2 -0.01 0.17 -0.10 -0.04 1.67 1.69 1feoA15 ARG 21 HG3 -0.01 0.10 -0.57 -0.04 1.67 1.14 1feoA15 ARG 21 HD2 0.00 -0.16 -0.00 -0.04 3.22 3.02 1feoA15 ARG 21 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 1feoA15 SER 22 H -0.02 0.19 0.07 -0.55 8.46 8.16 1feoA15 SER 22 HA -0.01 0.05 0.32 -0.75 4.49 4.10 1feoA15 SER 22 HB2 -0.01 0.07 -0.42 -0.04 3.95 3.54 1feoA15 SER 22 HB3 -0.01 0.04 0.32 -0.04 3.93 4.25 1feoA15 GLY 23 H -0.02 0.04 -0.19 -0.55 8.43 7.71 1feoA15 GLY 23 HA2 -0.02 0.10 0.20 -0.51 4.01 3.79 1feoA15 GLY 23 HA3 -0.01 0.17 0.53 -0.51 4.01 4.19 1feoA15 LYS 24 H -0.01 0.23 -0.84 -0.55 8.42 7.24 1feoA15 LYS 24 HA -0.01 0.24 0.52 -0.75 4.32 4.32 1feoA15 LYS 24 HB2 -0.01 0.08 -0.02 -0.04 1.87 1.88 1feoA15 LYS 24 HB3 -0.00 0.02 -0.25 -0.04 1.79 1.52 1feoA15 LYS 24 HG2 -0.01 -0.04 -0.69 -0.04 1.46 0.68 1feoA15 LYS 24 HG3 -0.01 0.13 -0.20 -0.04 1.46 1.34 1feoA15 LYS 24 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1feoA15 LYS 24 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.54 1feoA15 LYS 24 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1feoA15 LYS 24 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 1feoA15 CYS 25 H -0.01 0.70 0.04 -0.55 8.50 8.69 1feoA15 CYS 25 HA -0.01 -0.02 0.16 -0.75 4.58 3.96 1feoA15 CYS 25 HB2 -0.00 -0.02 -0.03 -0.04 2.97 2.88 1feoA15 CYS 25 HB3 0.00 -0.09 -0.11 -0.04 2.97 2.73 1feoA15 GLY 26 H -0.00 0.61 0.15 -0.55 8.43 8.64 1feoA15 GLY 26 HA2 0.00 0.03 0.31 -0.51 4.01 3.85 1feoA15 GLY 26 HA3 -0.00 0.19 0.24 -0.51 4.01 3.93