============================================================================= 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 4.826 -1.495 4.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA9 CYS 1 HA -0.02 0.11 0.28 -0.75 4.58 4.19 1omgA9 CYS 1 HB2 0.02 -0.33 0.29 -0.04 2.97 2.91 1omgA9 CYS 1 HB3 -0.00 0.07 -0.05 -0.04 2.97 2.95 1omgA9 LYS 2 H 0.02 0.22 0.29 -0.55 8.42 8.40 1omgA9 LYS 2 HA 0.01 0.22 0.77 -0.75 4.32 4.56 1omgA9 LYS 2 HB2 0.02 -0.01 -0.09 -0.04 1.87 1.74 1omgA9 LYS 2 HB3 0.01 -0.11 0.10 -0.04 1.79 1.75 1omgA9 LYS 2 HG2 -0.00 0.22 -0.86 -0.04 1.46 0.78 1omgA9 LYS 2 HG3 0.00 0.01 -0.22 -0.04 1.46 1.21 1omgA9 LYS 2 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.56 1omgA9 LYS 2 HD3 -0.00 0.06 -0.05 -0.04 1.68 1.65 1omgA9 LYS 2 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 1omgA9 LYS 2 HE3 0.00 0.07 -0.05 -0.04 2.99 2.97 1omgA9 GLY 3 H 0.01 0.15 -0.00 -0.55 8.43 8.05 1omgA9 GLY 3 HA2 0.02 0.12 0.68 -0.51 4.01 4.32 1omgA9 GLY 3 HA3 0.01 0.03 0.35 -0.51 4.01 3.90 1omgA9 LYS 4 H 0.01 0.16 0.15 -0.55 8.42 8.18 1omgA9 LYS 4 HA 0.01 0.25 0.61 -0.75 4.32 4.44 1omgA9 LYS 4 HB2 0.01 -0.02 0.18 -0.04 1.87 1.99 1omgA9 LYS 4 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1omgA9 LYS 4 HG2 0.01 0.13 0.06 -0.04 1.46 1.61 1omgA9 LYS 4 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1omgA9 LYS 4 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1omgA9 LYS 4 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1omgA9 LYS 4 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1omgA9 LYS 4 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 1omgA9 GLY 5 H 0.01 0.29 0.17 -0.55 8.43 8.34 1omgA9 GLY 5 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1omgA9 GLY 5 HA3 0.01 0.16 0.62 -0.51 4.01 4.29 1omgA9 ALA 6 H 0.01 0.19 -0.41 -0.55 8.40 7.65 1omgA9 ALA 6 HA 0.01 0.15 0.68 -0.75 4.34 4.42 1omgA9 ALA 6 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.31 1omgA9 LYS 7 H 0.01 0.14 0.16 -0.55 8.42 8.17 1omgA9 LYS 7 HA 0.01 0.35 0.63 -0.75 4.32 4.55 1omgA9 LYS 7 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 1omgA9 LYS 7 HB3 0.01 0.06 0.13 -0.04 1.79 1.94 1omgA9 LYS 7 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 1omgA9 LYS 7 HG3 0.00 -0.02 0.12 -0.04 1.46 1.52 1omgA9 LYS 7 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1omgA9 LYS 7 HD3 0.00 0.07 0.06 -0.04 1.68 1.77 1omgA9 LYS 7 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1omgA9 LYS 7 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1omgA9 CYS 8 H 0.02 0.28 -0.04 -0.55 8.50 8.21 1omgA9 CYS 8 HA 0.01 0.22 0.60 -0.75 4.58 4.65 1omgA9 CYS 8 HB2 0.06 -0.23 0.10 -0.04 2.97 2.86 1omgA9 CYS 8 HB3 0.04 0.13 -0.30 -0.04 2.97 2.80 1omgA9 SER 9 H 0.04 0.30 -0.19 -0.55 8.46 8.06 1omgA9 SER 9 HA 0.03 0.16 0.86 -0.75 4.49 4.78 1omgA9 SER 9 HB2 0.01 0.13 -0.14 -0.04 3.95 3.90 1omgA9 SER 9 HB3 0.02 -0.21 0.01 -0.04 3.93 3.71 1omgA9 ARG 10 H 0.04 0.16 0.04 -0.55 8.46 8.15 1omgA9 ARG 10 HA 0.06 0.10 0.31 -0.75 4.34 4.06 1omgA9 ARG 10 HB2 0.03 -0.05 0.07 -0.04 1.90 1.91 1omgA9 ARG 10 HB3 0.02 0.07 0.08 -0.04 1.80 1.94 1omgA9 ARG 10 HG2 0.01 0.07 0.14 -0.04 1.67 1.85 1omgA9 ARG 10 HG3 0.03 -0.01 0.08 -0.04 1.67 1.72 1omgA9 ARG 10 HD2 0.02 -0.09 0.06 -0.04 3.22 3.16 1omgA9 ARG 10 HD3 0.02 -0.07 0.10 -0.04 3.22 3.23 1omgA9 LEU 11 H 0.05 -0.05 -0.43 -0.55 8.37 7.39 1omgA9 LEU 11 HA 0.08 0.15 0.58 -0.75 4.35 4.41 1omgA9 LEU 11 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 1omgA9 LEU 11 HB3 0.04 0.06 -0.04 -0.04 1.64 1.66 1omgA9 LEU 11 HG 0.03 -0.07 -0.06 -0.04 1.64 1.51 1omgA9 LEU 11 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1omgA9 LEU 11 HD23 0.03 0.02 0.02 -0.04 0.89 0.93 1omgA9 MET 12 H 0.04 -0.11 -0.19 -0.55 8.47 7.67 1omgA9 MET 12 HA -0.06 0.26 0.77 -0.75 4.52 4.73 1omgA9 MET 12 HB2 -0.01 -0.09 0.03 -0.04 2.15 2.04 1omgA9 MET 12 HB3 -0.04 -0.05 0.16 -0.04 2.03 2.06 1omgA9 MET 12 HG2 -0.06 -0.01 0.01 -0.04 2.63 2.53 1omgA9 MET 12 HG3 -0.09 0.11 0.03 -0.04 2.56 2.56 1omgA9 MET 12 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 1omgA9 TYR 13 H 0.32 0.26 -0.56 -0.55 8.29 7.75 1omgA9 TYR 13 HA 0.00 -0.28 0.27 -0.75 4.56 3.79 1omgA9 TYR 13 HB2 0.00 -0.04 -0.10 -0.04 3.06 2.88 1omgA9 TYR 13 HB3 0.00 0.08 -0.04 -0.04 2.98 2.97 1omgA9 TYR 13 HD2 0.00 0.15 -0.09 -0.04 7.15 7.17 1omgA9 TYR 13 HE2 0.00 0.04 0.02 -0.04 6.85 6.87 1omgA9 ASP 14 H 0.01 -0.03 0.20 -0.55 8.40 8.04 1omgA9 ASP 14 HA -0.17 0.21 0.58 -0.75 4.63 4.50 1omgA9 ASP 14 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 1omgA9 ASP 14 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.63 1omgA9 CYS 15 H 0.14 0.01 -0.49 -0.55 8.50 7.62 1omgA9 CYS 15 HA 0.05 -0.06 0.61 -0.75 4.58 4.43 1omgA9 CYS 15 HB2 0.13 0.07 -0.08 -0.04 2.97 3.05 1omgA9 CYS 15 HB3 0.08 -0.12 -0.22 -0.04 2.97 2.68 1omgA9 CYS 16 H 0.05 0.29 0.19 -0.55 8.50 8.49 1omgA9 CYS 16 HA 0.11 0.13 0.42 -0.75 4.58 4.48 1omgA9 CYS 16 HB2 0.03 0.01 0.17 -0.04 2.97 3.14 1omgA9 CYS 16 HB3 0.04 -0.00 -0.03 -0.04 2.97 2.94 1omgA9 THR 17 H 0.05 0.10 -0.12 -0.55 8.28 7.76 1omgA9 THR 17 HA 0.02 0.25 0.78 -0.75 4.39 4.69 1omgA9 THR 17 HB 0.02 0.06 -0.06 -0.04 4.32 4.30 1omgA9 THR 17 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1omgA9 GLY 18 H 0.04 0.30 -0.29 -0.55 8.43 7.93 1omgA9 GLY 18 HA2 0.01 0.18 0.68 -0.51 4.01 4.36 1omgA9 GLY 18 HA3 0.02 -0.05 0.23 -0.51 4.01 3.70 1omgA9 SER 19 H 0.01 0.03 0.06 -0.55 8.46 8.02 1omgA9 SER 19 HA -0.03 0.31 0.84 -0.75 4.49 4.86 1omgA9 SER 19 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.92 1omgA9 SER 19 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 1omgA9 CYS 20 H 0.00 0.17 -0.03 -0.55 8.50 8.09 1omgA9 CYS 20 HA 0.03 0.13 0.18 -0.75 4.58 4.17 1omgA9 CYS 20 HB2 0.07 0.20 -0.55 -0.04 2.97 2.65 1omgA9 CYS 20 HB3 0.04 -0.02 -0.05 -0.04 2.97 2.91 1omgA9 ARG 21 H 0.01 0.67 0.20 -0.55 8.46 8.79 1omgA9 ARG 21 HA 0.01 0.13 0.89 -0.75 4.34 4.62 1omgA9 ARG 21 HB2 0.00 0.06 -0.06 -0.04 1.90 1.87 1omgA9 ARG 21 HB3 0.00 0.02 0.12 -0.04 1.80 1.90 1omgA9 ARG 21 HG2 0.00 0.03 -0.28 -0.04 1.67 1.38 1omgA9 ARG 21 HG3 0.00 0.00 0.06 -0.04 1.67 1.70 1omgA9 ARG 21 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 1omgA9 ARG 21 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1omgA9 SER 22 H 0.01 0.20 0.15 -0.55 8.46 8.28 1omgA9 SER 22 HA 0.01 0.06 0.36 -0.75 4.49 4.16 1omgA9 SER 22 HB2 0.01 0.13 0.32 -0.04 3.95 4.37 1omgA9 SER 22 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 1omgA9 GLY 23 H 0.01 -0.06 -0.47 -0.55 8.43 7.36 1omgA9 GLY 23 HA2 0.02 0.22 0.31 -0.51 4.01 4.05 1omgA9 GLY 23 HA3 0.01 0.19 0.68 -0.51 4.01 4.37 1omgA9 LYS 24 H 0.01 0.16 -0.33 -0.55 8.42 7.71 1omgA9 LYS 24 HA 0.01 0.27 0.77 -0.75 4.32 4.62 1omgA9 LYS 24 HB2 0.01 -0.03 -0.07 -0.04 1.87 1.74 1omgA9 LYS 24 HB3 0.01 0.02 -0.07 -0.04 1.79 1.71 1omgA9 LYS 24 HG2 0.01 0.10 -0.46 -0.04 1.46 1.06 1omgA9 LYS 24 HG3 0.01 -0.01 -0.34 -0.04 1.46 1.07 1omgA9 LYS 24 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1omgA9 LYS 24 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 1omgA9 LYS 24 HE2 0.01 0.12 0.04 -0.04 2.99 3.12 1omgA9 LYS 24 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.87 1omgA9 CYS 25 H 0.02 0.46 0.01 -0.55 8.50 8.44 1omgA9 CYS 25 HA 0.03 0.27 -0.05 -0.75 4.58 4.07 1omgA9 CYS 25 HB2 0.02 -0.17 0.32 -0.04 2.97 3.10 1omgA9 CYS 25 HB3 0.02 -0.16 -0.01 -0.04 2.97 2.78