============================================================================= 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 4.675 -1.223 4.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA6 CYS 1 HA -0.02 0.09 0.23 -0.75 4.58 4.12 1omgA6 CYS 1 HB2 0.01 -0.22 0.08 -0.04 2.97 2.80 1omgA6 CYS 1 HB3 -0.02 0.01 -0.07 -0.04 2.97 2.85 1omgA6 LYS 2 H 0.01 0.39 0.33 -0.55 8.42 8.60 1omgA6 LYS 2 HA 0.01 0.08 0.73 -0.75 4.32 4.39 1omgA6 LYS 2 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.82 1omgA6 LYS 2 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1omgA6 LYS 2 HG2 0.00 0.36 -0.33 -0.04 1.46 1.45 1omgA6 LYS 2 HG3 -0.00 -0.01 -0.43 -0.04 1.46 0.98 1omgA6 LYS 2 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 1omgA6 LYS 2 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.57 1omgA6 LYS 2 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1omgA6 LYS 2 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.98 1omgA6 GLY 3 H 0.01 0.14 0.09 -0.55 8.43 8.13 1omgA6 GLY 3 HA2 0.03 -0.01 0.44 -0.51 4.01 3.95 1omgA6 GLY 3 HA3 0.02 -0.01 0.48 -0.51 4.01 3.99 1omgA6 LYS 4 H 0.01 0.09 0.20 -0.55 8.42 8.16 1omgA6 LYS 4 HA 0.02 0.28 0.56 -0.75 4.32 4.41 1omgA6 LYS 4 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 1omgA6 LYS 4 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1omgA6 LYS 4 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1omgA6 LYS 4 HG3 0.01 0.01 0.13 -0.04 1.46 1.57 1omgA6 LYS 4 HD2 0.00 0.05 0.04 -0.04 1.69 1.74 1omgA6 LYS 4 HD3 0.01 -0.00 0.08 -0.04 1.68 1.72 1omgA6 LYS 4 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1omgA6 LYS 4 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 1omgA6 GLY 5 H 0.01 0.14 0.15 -0.55 8.43 8.19 1omgA6 GLY 5 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1omgA6 GLY 5 HA3 0.01 0.17 0.62 -0.51 4.01 4.29 1omgA6 ALA 6 H 0.02 0.25 -0.63 -0.55 8.40 7.48 1omgA6 ALA 6 HA 0.01 0.09 0.57 -0.75 4.34 4.26 1omgA6 ALA 6 HB3 0.02 0.05 -0.14 -0.04 1.41 1.30 1omgA6 LYS 7 H 0.01 0.11 0.16 -0.55 8.42 8.14 1omgA6 LYS 7 HA 0.02 0.23 0.64 -0.75 4.32 4.45 1omgA6 LYS 7 HB2 0.01 -0.08 0.17 -0.04 1.87 1.93 1omgA6 LYS 7 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1omgA6 LYS 7 HG2 0.01 0.31 0.16 -0.04 1.46 1.90 1omgA6 LYS 7 HG3 0.01 -0.05 0.09 -0.04 1.46 1.46 1omgA6 LYS 7 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 1omgA6 LYS 7 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1omgA6 LYS 7 HE2 0.00 -0.02 0.05 -0.04 2.99 2.98 1omgA6 LYS 7 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1omgA6 CYS 8 H 0.02 0.21 -0.35 -0.55 8.50 7.83 1omgA6 CYS 8 HA 0.02 0.19 0.53 -0.75 4.58 4.58 1omgA6 CYS 8 HB2 0.08 -0.19 0.07 -0.04 2.97 2.89 1omgA6 CYS 8 HB3 0.05 0.16 -0.40 -0.04 2.97 2.73 1omgA6 SER 9 H 0.05 0.34 -0.17 -0.55 8.46 8.14 1omgA6 SER 9 HA 0.03 0.15 0.84 -0.75 4.49 4.76 1omgA6 SER 9 HB2 0.03 -0.26 -0.05 -0.04 3.95 3.64 1omgA6 SER 9 HB3 0.02 0.10 -0.02 -0.04 3.93 3.99 1omgA6 ARG 10 H 0.04 0.15 0.05 -0.55 8.46 8.14 1omgA6 ARG 10 HA 0.04 0.15 0.34 -0.75 4.34 4.11 1omgA6 ARG 10 HB2 0.02 0.06 0.02 -0.04 1.90 1.95 1omgA6 ARG 10 HB3 0.01 0.08 0.18 -0.04 1.80 2.04 1omgA6 ARG 10 HG2 0.02 0.01 0.11 -0.04 1.67 1.76 1omgA6 ARG 10 HG3 0.03 -0.31 0.10 -0.04 1.67 1.45 1omgA6 ARG 10 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1omgA6 ARG 10 HD3 0.01 0.06 0.00 -0.04 3.22 3.25 1omgA6 LEU 11 H 0.05 -0.05 -0.37 -0.55 8.37 7.45 1omgA6 LEU 11 HA 0.08 0.16 0.62 -0.75 4.35 4.46 1omgA6 LEU 11 HB2 0.03 -0.08 0.07 -0.04 1.64 1.63 1omgA6 LEU 11 HB3 0.04 0.04 -0.04 -0.04 1.64 1.63 1omgA6 LEU 11 HG 0.04 0.06 0.08 -0.04 1.64 1.79 1omgA6 LEU 11 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1omgA6 LEU 11 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1omgA6 MET 12 H 0.05 -0.10 -0.16 -0.55 8.47 7.71 1omgA6 MET 12 HA -0.01 0.24 0.74 -0.75 4.52 4.73 1omgA6 MET 12 HB2 0.01 -0.11 0.11 -0.04 2.15 2.12 1omgA6 MET 12 HB3 -0.03 0.04 0.17 -0.04 2.03 2.17 1omgA6 MET 12 HG2 -0.02 0.06 -0.01 -0.04 2.63 2.62 1omgA6 MET 12 HG3 0.01 -0.04 -0.19 -0.04 2.56 2.29 1omgA6 MET 12 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1omgA6 TYR 13 H 0.29 0.26 -0.64 -0.55 8.29 7.66 1omgA6 TYR 13 HA 0.00 -0.24 0.35 -0.75 4.56 3.92 1omgA6 TYR 13 HB2 0.00 -0.05 -0.10 -0.04 3.06 2.87 1omgA6 TYR 13 HB3 0.00 0.14 -0.06 -0.04 2.98 3.02 1omgA6 TYR 13 HD2 0.00 -0.00 -0.11 -0.04 7.15 7.00 1omgA6 TYR 13 HE2 0.00 0.09 -0.03 -0.04 6.85 6.88 1omgA6 ASP 14 H 0.03 0.08 0.09 -0.55 8.40 8.05 1omgA6 ASP 14 HA -0.25 0.25 0.80 -0.75 4.63 4.67 1omgA6 ASP 14 HB2 -0.06 0.02 0.03 -0.04 2.71 2.66 1omgA6 ASP 14 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.72 1omgA6 CYS 15 H 0.24 0.08 -0.29 -0.55 8.50 7.99 1omgA6 CYS 15 HA 0.06 0.23 0.85 -0.75 4.58 4.96 1omgA6 CYS 15 HB2 0.16 -0.07 -0.15 -0.04 2.97 2.87 1omgA6 CYS 15 HB3 0.07 0.10 0.01 -0.04 2.97 3.11 1omgA6 CYS 16 H 0.04 0.11 -0.06 -0.55 8.50 8.04 1omgA6 CYS 16 HA 0.06 0.11 0.34 -0.75 4.58 4.34 1omgA6 CYS 16 HB2 0.03 -0.08 0.04 -0.04 2.97 2.91 1omgA6 CYS 16 HB3 0.03 0.01 -0.08 -0.04 2.97 2.89 1omgA6 THR 17 H 0.04 0.06 -0.19 -0.55 8.28 7.65 1omgA6 THR 17 HA 0.03 0.20 0.76 -0.75 4.39 4.63 1omgA6 THR 17 HB 0.02 0.08 -0.08 -0.04 4.32 4.30 1omgA6 THR 17 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 1omgA6 GLY 18 H 0.01 0.31 -0.02 -0.55 8.43 8.18 1omgA6 GLY 18 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 1omgA6 GLY 18 HA3 0.01 0.09 0.52 -0.51 4.01 4.13 1omgA6 SER 19 H 0.00 0.24 0.08 -0.55 8.46 8.24 1omgA6 SER 19 HA -0.09 0.25 0.72 -0.75 4.49 4.62 1omgA6 SER 19 HB2 -0.02 -0.05 -0.03 -0.04 3.95 3.82 1omgA6 SER 19 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.92 1omgA6 CYS 20 H -0.03 0.17 -0.02 -0.55 8.50 8.07 1omgA6 CYS 20 HA 0.03 0.44 0.68 -0.75 4.58 4.97 1omgA6 CYS 20 HB2 0.06 0.08 -0.38 -0.04 2.97 2.68 1omgA6 CYS 20 HB3 0.02 -0.02 0.04 -0.04 2.97 2.98 1omgA6 ARG 21 H 0.01 0.52 0.18 -0.55 8.46 8.62 1omgA6 ARG 21 HA 0.00 0.11 0.79 -0.75 4.34 4.49 1omgA6 ARG 21 HB2 -0.01 0.09 -0.14 -0.04 1.90 1.80 1omgA6 ARG 21 HB3 -0.00 0.00 -0.02 -0.04 1.80 1.74 1omgA6 ARG 21 HG2 -0.00 0.03 -0.11 -0.04 1.67 1.55 1omgA6 ARG 21 HG3 -0.00 -0.17 0.14 -0.04 1.67 1.61 1omgA6 ARG 21 HD2 -0.01 0.02 0.06 -0.04 3.22 3.25 1omgA6 ARG 21 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1omgA6 SER 22 H 0.00 0.20 0.18 -0.55 8.46 8.30 1omgA6 SER 22 HA 0.00 0.05 0.36 -0.75 4.49 4.15 1omgA6 SER 22 HB2 0.00 0.08 0.19 -0.04 3.95 4.18 1omgA6 SER 22 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1omgA6 GLY 23 H 0.01 -0.07 -0.52 -0.55 8.43 7.31 1omgA6 GLY 23 HA2 0.02 0.21 0.33 -0.51 4.01 4.05 1omgA6 GLY 23 HA3 0.01 0.12 0.56 -0.51 4.01 4.19 1omgA6 LYS 24 H 0.01 0.22 -0.27 -0.55 8.42 7.83 1omgA6 LYS 24 HA 0.02 0.26 0.75 -0.75 4.32 4.59 1omgA6 LYS 24 HB2 0.01 0.09 -0.03 -0.04 1.87 1.89 1omgA6 LYS 24 HB3 0.01 -0.12 -0.04 -0.04 1.79 1.60 1omgA6 LYS 24 HG2 0.01 0.13 -0.25 -0.04 1.46 1.31 1omgA6 LYS 24 HG3 0.01 0.09 -0.34 -0.04 1.46 1.18 1omgA6 LYS 24 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 1omgA6 LYS 24 HD3 0.01 0.05 -0.06 -0.04 1.68 1.63 1omgA6 LYS 24 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1omgA6 LYS 24 HE3 0.01 0.06 -0.06 -0.04 2.99 2.95 1omgA6 CYS 25 H 0.02 0.21 -0.03 -0.55 8.50 8.15 1omgA6 CYS 25 HA 0.04 0.32 0.42 -0.75 4.58 4.61 1omgA6 CYS 25 HB2 0.02 -0.33 0.27 -0.04 2.97 2.89 1omgA6 CYS 25 HB3 0.03 -0.13 -0.02 -0.04 2.97 2.82