============================================================================= 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 5.301 -0.424 4.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA13 CYS 1 HA -0.04 0.12 0.20 -0.75 4.58 4.10 1omgA13 CYS 1 HB2 -0.01 -0.50 0.15 -0.04 2.97 2.57 1omgA13 CYS 1 HB3 -0.02 0.04 -0.18 -0.04 2.97 2.76 1omgA13 LYS 2 H -0.01 -0.00 0.28 -0.55 8.42 8.13 1omgA13 LYS 2 HA -0.01 0.27 0.86 -0.75 4.32 4.68 1omgA13 LYS 2 HB2 0.00 -0.15 -0.03 -0.04 1.87 1.65 1omgA13 LYS 2 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 1omgA13 LYS 2 HG2 -0.02 0.10 -0.53 -0.04 1.46 0.97 1omgA13 LYS 2 HG3 -0.02 -0.15 -0.30 -0.04 1.46 0.94 1omgA13 LYS 2 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1omgA13 LYS 2 HD3 -0.01 0.08 -0.08 -0.04 1.68 1.63 1omgA13 LYS 2 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.93 1omgA13 LYS 2 HE3 -0.01 -0.12 -0.07 -0.04 2.99 2.75 1omgA13 GLY 3 H 0.00 0.19 0.05 -0.55 8.43 8.13 1omgA13 GLY 3 HA2 0.01 -0.01 0.61 -0.51 4.01 4.11 1omgA13 GLY 3 HA3 0.00 0.13 0.31 -0.51 4.01 3.95 1omgA13 LYS 4 H 0.01 0.11 0.08 -0.55 8.42 8.06 1omgA13 LYS 4 HA 0.01 -0.09 0.39 -0.75 4.32 3.88 1omgA13 LYS 4 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1omgA13 LYS 4 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 1omgA13 LYS 4 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 1omgA13 LYS 4 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 1omgA13 LYS 4 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1omgA13 LYS 4 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 1omgA13 LYS 4 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1omgA13 LYS 4 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1omgA13 GLY 5 H 0.01 0.35 0.21 -0.55 8.43 8.45 1omgA13 GLY 5 HA2 0.01 -0.01 0.39 -0.51 4.01 3.88 1omgA13 GLY 5 HA3 0.01 0.15 0.68 -0.51 4.01 4.34 1omgA13 ALA 6 H 0.01 0.03 -0.30 -0.55 8.40 7.60 1omgA13 ALA 6 HA 0.01 0.19 0.67 -0.75 4.34 4.45 1omgA13 ALA 6 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 1omgA13 LYS 7 H 0.01 0.17 0.16 -0.55 8.42 8.20 1omgA13 LYS 7 HA 0.01 0.24 1.05 -0.75 4.32 4.86 1omgA13 LYS 7 HB2 0.01 0.01 0.06 -0.04 1.87 1.90 1omgA13 LYS 7 HB3 0.01 -0.06 0.16 -0.04 1.79 1.85 1omgA13 LYS 7 HG2 0.01 0.00 -0.14 -0.04 1.46 1.29 1omgA13 LYS 7 HG3 0.01 0.11 0.14 -0.04 1.46 1.68 1omgA13 LYS 7 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1omgA13 LYS 7 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.49 1omgA13 LYS 7 HE2 0.01 0.05 0.03 -0.04 2.99 3.03 1omgA13 LYS 7 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1omgA13 CYS 8 H 0.02 0.30 -0.32 -0.55 8.50 7.95 1omgA13 CYS 8 HA 0.02 0.21 0.57 -0.75 4.58 4.63 1omgA13 CYS 8 HB2 0.04 0.03 -0.09 -0.04 2.97 2.91 1omgA13 CYS 8 HB3 0.02 0.05 -0.37 -0.04 2.97 2.63 1omgA13 SER 9 H 0.04 0.29 -0.11 -0.55 8.46 8.14 1omgA13 SER 9 HA 0.03 0.18 0.85 -0.75 4.49 4.79 1omgA13 SER 9 HB2 0.03 0.09 0.06 -0.04 3.95 4.08 1omgA13 SER 9 HB3 0.03 -0.15 -0.01 -0.04 3.93 3.76 1omgA13 ARG 10 H 0.03 0.16 0.06 -0.55 8.46 8.16 1omgA13 ARG 10 HA 0.04 0.14 0.35 -0.75 4.34 4.12 1omgA13 ARG 10 HB2 -0.01 0.07 0.11 -0.04 1.90 2.02 1omgA13 ARG 10 HB3 0.01 -0.00 0.20 -0.04 1.80 1.97 1omgA13 ARG 10 HG2 0.02 -0.13 0.09 -0.04 1.67 1.61 1omgA13 ARG 10 HG3 0.02 0.10 -0.14 -0.04 1.67 1.62 1omgA13 ARG 10 HD2 -0.00 0.04 0.04 -0.04 3.22 3.25 1omgA13 ARG 10 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 1omgA13 LEU 11 H 0.05 -0.04 -0.42 -0.55 8.37 7.42 1omgA13 LEU 11 HA 0.10 0.16 0.56 -0.75 4.35 4.41 1omgA13 LEU 11 HB2 0.04 -0.08 0.06 -0.04 1.64 1.61 1omgA13 LEU 11 HB3 0.05 0.05 -0.09 -0.04 1.64 1.61 1omgA13 LEU 11 HG 0.03 0.00 0.00 -0.04 1.64 1.63 1omgA13 LEU 11 HD13 0.06 0.02 0.07 -0.04 0.93 1.04 1omgA13 LEU 11 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 1omgA13 MET 12 H 0.08 -0.08 -0.23 -0.55 8.47 7.69 1omgA13 MET 12 HA 0.01 0.24 0.68 -0.75 4.52 4.70 1omgA13 MET 12 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 1omgA13 MET 12 HB3 0.01 -0.14 0.14 -0.04 2.03 2.00 1omgA13 MET 12 HG2 -0.03 0.10 0.05 -0.04 2.63 2.70 1omgA13 MET 12 HG3 -0.00 -0.00 -0.01 -0.04 2.56 2.51 1omgA13 MET 12 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1omgA13 TYR 13 H 0.38 0.24 -0.75 -0.55 8.29 7.61 1omgA13 TYR 13 HA 0.00 -0.15 0.25 -0.75 4.56 3.91 1omgA13 TYR 13 HB2 0.00 -0.08 -0.14 -0.04 3.06 2.80 1omgA13 TYR 13 HB3 0.00 0.13 -0.00 -0.04 2.98 3.06 1omgA13 TYR 13 HD2 0.00 0.04 -0.13 -0.04 7.15 7.02 1omgA13 TYR 13 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1omgA13 ASP 14 H -0.02 0.04 0.11 -0.55 8.40 7.98 1omgA13 ASP 14 HA -0.29 0.28 0.79 -0.75 4.63 4.65 1omgA13 ASP 14 HB2 -0.11 0.12 -0.08 -0.04 2.71 2.60 1omgA13 ASP 14 HB3 -0.06 -0.08 0.03 -0.04 2.70 2.55 1omgA13 CYS 15 H 0.04 0.13 -0.22 -0.55 8.50 7.89 1omgA13 CYS 15 HA 0.01 -0.13 0.59 -0.75 4.58 4.29 1omgA13 CYS 15 HB2 0.08 0.11 -0.06 -0.04 2.97 3.06 1omgA13 CYS 15 HB3 0.04 -0.07 -0.23 -0.04 2.97 2.67 1omgA13 CYS 16 H 0.01 0.15 0.02 -0.55 8.50 8.13 1omgA13 CYS 16 HA 0.02 0.15 0.40 -0.75 4.58 4.40 1omgA13 CYS 16 HB2 0.01 0.01 0.14 -0.04 2.97 3.09 1omgA13 CYS 16 HB3 0.01 0.02 -0.04 -0.04 2.97 2.92 1omgA13 THR 17 H 0.02 0.03 -0.13 -0.55 8.28 7.65 1omgA13 THR 17 HA 0.03 0.28 0.83 -0.75 4.39 4.77 1omgA13 THR 17 HB 0.01 0.04 -0.09 -0.04 4.32 4.25 1omgA13 THR 17 HG23 0.01 -0.02 0.11 -0.04 1.22 1.27 1omgA13 GLY 18 H 0.05 0.30 -0.35 -0.55 8.43 7.88 1omgA13 GLY 18 HA2 0.02 0.20 0.63 -0.51 4.01 4.36 1omgA13 GLY 18 HA3 0.03 -0.14 0.31 -0.51 4.01 3.70 1omgA13 SER 19 H 0.03 -0.02 0.12 -0.55 8.46 8.05 1omgA13 SER 19 HA 0.02 0.26 0.62 -0.75 4.49 4.65 1omgA13 SER 19 HB2 0.01 0.03 -0.24 -0.04 3.95 3.71 1omgA13 SER 19 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1omgA13 CYS 20 H 0.01 0.19 -0.02 -0.55 8.50 8.12 1omgA13 CYS 20 HA 0.04 0.31 0.34 -0.75 4.58 4.51 1omgA13 CYS 20 HB2 0.12 0.09 -0.50 -0.04 2.97 2.64 1omgA13 CYS 20 HB3 0.06 0.00 -0.05 -0.04 2.97 2.95 1omgA13 ARG 21 H 0.01 0.60 0.25 -0.55 8.46 8.77 1omgA13 ARG 21 HA 0.00 0.13 0.93 -0.75 4.34 4.65 1omgA13 ARG 21 HB2 -0.01 0.06 -0.05 -0.04 1.90 1.87 1omgA13 ARG 21 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 1omgA13 ARG 21 HG2 -0.00 0.04 -0.03 -0.04 1.67 1.63 1omgA13 ARG 21 HG3 0.00 0.04 -0.29 -0.04 1.67 1.38 1omgA13 ARG 21 HD2 -0.00 -0.09 0.15 -0.04 3.22 3.23 1omgA13 ARG 21 HD3 -0.01 0.04 0.06 -0.04 3.22 3.27 1omgA13 SER 22 H 0.00 0.19 0.17 -0.55 8.46 8.28 1omgA13 SER 22 HA 0.00 0.05 0.38 -0.75 4.49 4.17 1omgA13 SER 22 HB2 0.00 0.00 0.12 -0.04 3.95 4.03 1omgA13 SER 22 HB3 0.00 -0.03 -0.48 -0.04 3.93 3.38 1omgA13 GLY 23 H 0.01 -0.12 -0.66 -0.55 8.43 7.12 1omgA13 GLY 23 HA2 0.02 0.26 0.36 -0.51 4.01 4.14 1omgA13 GLY 23 HA3 0.01 0.20 0.83 -0.51 4.01 4.54 1omgA13 LYS 24 H 0.01 0.09 -0.10 -0.55 8.42 7.87 1omgA13 LYS 24 HA 0.01 0.29 1.00 -0.75 4.32 4.87 1omgA13 LYS 24 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.81 1omgA13 LYS 24 HB3 0.01 0.05 0.03 -0.04 1.79 1.83 1omgA13 LYS 24 HG2 0.01 0.20 -0.32 -0.04 1.46 1.30 1omgA13 LYS 24 HG3 0.01 -0.02 -0.45 -0.04 1.46 0.96 1omgA13 LYS 24 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1omgA13 LYS 24 HD3 0.01 0.06 -0.07 -0.04 1.68 1.63 1omgA13 LYS 24 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1omgA13 LYS 24 HE3 0.00 0.00 -0.09 -0.04 2.99 2.87 1omgA13 CYS 25 H 0.02 0.61 0.06 -0.55 8.50 8.63 1omgA13 CYS 25 HA 0.03 0.42 0.16 -0.75 4.58 4.44 1omgA13 CYS 25 HB2 0.02 0.03 0.01 -0.04 2.97 2.99 1omgA13 CYS 25 HB3 0.02 -0.13 0.07 -0.04 2.97 2.90