============================================================================= 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 -4.632 -0.845 7.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA13 CYS 1 HA 0.02 0.05 0.19 -0.75 4.58 4.08 1omnA13 CYS 1 HB2 0.02 -0.10 -0.09 -0.04 2.97 2.76 1omnA13 CYS 1 HB3 0.02 0.03 0.00 -0.04 2.97 2.98 1omnA13 LYS 2 H 0.01 0.50 0.25 -0.55 8.42 8.62 1omnA13 LYS 2 HA 0.00 0.18 0.52 -0.75 4.32 4.27 1omnA13 LYS 2 HB2 -0.00 0.14 -0.08 -0.04 1.87 1.89 1omnA13 LYS 2 HB3 -0.00 -0.13 -0.17 -0.04 1.79 1.45 1omnA13 LYS 2 HG2 -0.00 -0.08 -0.12 -0.04 1.46 1.21 1omnA13 LYS 2 HG3 -0.00 0.05 0.12 -0.04 1.46 1.59 1omnA13 LYS 2 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1omnA13 LYS 2 HD3 0.00 0.03 -0.07 -0.04 1.68 1.61 1omnA13 LYS 2 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1omnA13 LYS 2 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1omnA13 GLY 3 H -0.00 0.22 0.19 -0.55 8.43 8.30 1omnA13 GLY 3 HA2 -0.00 0.04 0.04 -0.51 4.01 3.58 1omnA13 GLY 3 HA3 -0.00 0.06 0.49 -0.51 4.01 4.05 1omnA13 LYS 4 H -0.00 0.11 0.12 -0.55 8.42 8.09 1omnA13 LYS 4 HA -0.01 0.03 -0.10 -0.75 4.32 3.49 1omnA13 LYS 4 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1omnA13 LYS 4 HB3 -0.01 0.08 0.06 -0.04 1.79 1.89 1omnA13 LYS 4 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.34 1omnA13 LYS 4 HG3 -0.01 0.02 0.08 -0.04 1.46 1.52 1omnA13 LYS 4 HD2 -0.01 0.06 0.00 -0.04 1.69 1.70 1omnA13 LYS 4 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 1omnA13 LYS 4 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 1omnA13 LYS 4 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1omnA13 GLY 5 H -0.01 0.66 0.06 -0.55 8.43 8.59 1omnA13 GLY 5 HA2 -0.01 -0.04 0.11 -0.51 4.01 3.56 1omnA13 GLY 5 HA3 -0.01 0.01 0.30 -0.51 4.01 3.81 1omnA13 ALA 6 H -0.01 0.16 -0.62 -0.55 8.40 7.38 1omnA13 ALA 6 HA -0.00 0.13 0.58 -0.75 4.34 4.29 1omnA13 ALA 6 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1omnA13 PRO 7 HA -0.01 0.10 0.58 -0.51 4.44 4.60 1omnA13 PRO 7 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 1omnA13 PRO 7 HB3 -0.00 0.05 0.15 -0.04 2.02 2.18 1omnA13 PRO 7 HG2 -0.00 0.02 0.13 -0.04 2.03 2.13 1omnA13 PRO 7 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1omnA13 PRO 7 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1omnA13 PRO 7 HD3 -0.00 0.17 0.21 -0.04 3.65 3.98 1omnA13 CYS 8 H -0.01 0.22 0.13 -0.55 8.50 8.29 1omnA13 CYS 8 HA -0.01 0.19 0.60 -0.75 4.58 4.61 1omnA13 CYS 8 HB2 -0.02 -0.08 -0.14 -0.04 2.97 2.69 1omnA13 CYS 8 HB3 -0.02 0.00 -0.26 -0.04 2.97 2.66 1omnA13 ARG 9 H -0.00 0.20 -0.10 -0.55 8.46 8.00 1omnA13 ARG 9 HA 0.00 0.19 0.61 -0.75 4.34 4.39 1omnA13 ARG 9 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 1omnA13 ARG 9 HB3 0.01 0.06 0.06 -0.04 1.80 1.89 1omnA13 ARG 9 HG2 0.00 0.09 -0.35 -0.04 1.67 1.37 1omnA13 ARG 9 HG3 0.00 -0.03 -0.09 -0.04 1.67 1.52 1omnA13 ARG 9 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1omnA13 ARG 9 HD3 0.01 0.05 -0.07 -0.04 3.22 3.17 1omnA13 LYS 10 H -0.00 0.35 -0.15 -0.55 8.42 8.06 1omnA13 LYS 10 HA -0.03 -0.05 0.11 -0.75 4.32 3.59 1omnA13 LYS 10 HB2 -0.01 0.07 0.04 -0.04 1.87 1.93 1omnA13 LYS 10 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 1omnA13 LYS 10 HG2 -0.04 0.11 -0.05 -0.04 1.46 1.44 1omnA13 LYS 10 HG3 -0.03 -0.12 -0.04 -0.04 1.46 1.23 1omnA13 LYS 10 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1omnA13 LYS 10 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1omnA13 LYS 10 HE2 -0.02 -0.23 -0.23 -0.04 2.99 2.47 1omnA13 LYS 10 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1omnA13 THR 11 H 0.01 0.10 0.03 -0.55 8.28 7.87 1omnA13 THR 11 HA 0.04 0.09 0.42 -0.75 4.39 4.18 1omnA13 THR 11 HB 0.05 0.05 0.03 -0.04 4.32 4.41 1omnA13 THR 11 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 1omnA13 MET 12 H 0.04 0.46 -0.23 -0.55 8.47 8.20 1omnA13 MET 12 HA 0.10 0.12 0.34 -0.75 4.52 4.33 1omnA13 MET 12 HB2 0.04 0.02 0.08 -0.04 2.15 2.24 1omnA13 MET 12 HB3 0.05 0.03 0.13 -0.04 2.03 2.20 1omnA13 MET 12 HG2 0.02 0.01 0.00 -0.04 2.63 2.63 1omnA13 MET 12 HG3 0.03 0.00 -0.04 -0.04 2.56 2.51 1omnA13 MET 12 HE3 0.01 0.01 -0.04 -0.04 2.10 2.05 1omnA13 TYR 13 H 0.16 0.34 -0.77 -0.55 8.29 7.47 1omnA13 TYR 13 HA 0.00 -0.07 0.27 -0.75 4.56 4.01 1omnA13 TYR 13 HB2 0.00 0.03 -0.22 -0.04 3.06 2.82 1omnA13 TYR 13 HB3 0.00 0.06 0.19 -0.04 2.98 3.19 1omnA13 TYR 13 HD2 0.00 0.12 0.05 -0.04 7.15 7.28 1omnA13 TYR 13 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 1omnA13 ASP 14 H -0.03 0.13 -0.18 -0.55 8.40 7.76 1omnA13 ASP 14 HA 0.02 0.20 0.08 -0.75 4.63 4.18 1omnA13 ASP 14 HB2 -0.00 0.04 -0.12 -0.04 2.71 2.59 1omnA13 ASP 14 HB3 -0.02 -0.12 -0.07 -0.04 2.70 2.45 1omnA13 CYS 15 H -0.04 -0.03 -0.38 -0.55 8.50 7.50 1omnA13 CYS 15 HA -0.01 0.05 0.19 -0.75 4.58 4.06 1omnA13 CYS 15 HB2 -0.04 0.09 -0.58 -0.04 2.97 2.39 1omnA13 CYS 15 HB3 -0.02 0.05 -0.14 -0.04 2.97 2.82 1omnA13 CYS 16 H 0.00 0.27 0.08 -0.55 8.50 8.30 1omnA13 CYS 16 HA 0.02 0.17 0.18 -0.75 4.58 4.19 1omnA13 CYS 16 HB2 0.01 0.17 0.16 -0.04 2.97 3.27 1omnA13 CYS 16 HB3 0.01 -0.07 -0.05 -0.04 2.97 2.82 1omnA13 SER 17 H 0.00 -0.03 -0.24 -0.55 8.46 7.64 1omnA13 SER 17 HA 0.01 0.18 0.61 -0.75 4.49 4.53 1omnA13 SER 17 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 1omnA13 SER 17 HB3 0.01 0.09 -0.02 -0.04 3.93 3.96 1omnA13 GLY 18 H -0.01 0.07 0.08 -0.55 8.43 8.03 1omnA13 GLY 18 HA2 -0.02 0.11 0.40 -0.51 4.01 3.99 1omnA13 GLY 18 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 1omnA13 SER 19 H -0.07 0.12 0.17 -0.55 8.46 8.13 1omnA13 SER 19 HA -0.11 0.04 0.04 -0.75 4.49 3.71 1omnA13 SER 19 HB2 -0.31 0.04 -0.05 -0.04 3.95 3.58 1omnA13 SER 19 HB3 -0.26 0.19 -0.00 -0.04 3.93 3.82 1omnA13 CYS 20 H -0.12 0.14 0.03 -0.55 8.50 8.00 1omnA13 CYS 20 HA -0.05 0.06 0.52 -0.75 4.58 4.35 1omnA13 CYS 20 HB2 -0.05 -0.06 -0.03 -0.04 2.97 2.80 1omnA13 CYS 20 HB3 -0.06 0.09 0.12 -0.04 2.97 3.08 1omnA13 GLY 21 H -0.06 0.57 0.18 -0.55 8.43 8.57 1omnA13 GLY 21 HA2 -0.06 0.15 0.44 -0.51 4.01 4.03 1omnA13 GLY 21 HA3 -0.05 0.04 0.25 -0.51 4.01 3.74 1omnA13 ARG 22 H -0.03 -0.01 0.09 -0.55 8.46 7.95 1omnA13 ARG 22 HA -0.02 0.19 0.22 -0.75 4.34 3.98 1omnA13 ARG 22 HB2 -0.02 -0.05 0.17 -0.04 1.90 1.96 1omnA13 ARG 22 HB3 -0.01 0.07 0.01 -0.04 1.80 1.82 1omnA13 ARG 22 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.66 1omnA13 ARG 22 HG3 -0.02 -0.07 -0.10 -0.04 1.67 1.43 1omnA13 ARG 22 HD2 -0.01 0.04 0.03 -0.04 3.22 3.23 1omnA13 ARG 22 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 1omnA13 ARG 23 H -0.02 0.07 0.13 -0.55 8.46 8.09 1omnA13 ARG 23 HA -0.01 0.20 0.15 -0.75 4.34 3.93 1omnA13 ARG 23 HB2 -0.01 0.07 0.08 -0.04 1.90 2.00 1omnA13 ARG 23 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1omnA13 ARG 23 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.61 1omnA13 ARG 23 HG3 -0.01 0.06 -0.17 -0.04 1.67 1.51 1omnA13 ARG 23 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1omnA13 ARG 23 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 1omnA13 GLY 24 H -0.02 0.10 -0.30 -0.55 8.43 7.67 1omnA13 GLY 24 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 1omnA13 GLY 24 HA3 -0.01 0.12 0.50 -0.51 4.01 4.12 1omnA13 LYS 25 H -0.02 0.18 -0.15 -0.55 8.42 7.88 1omnA13 LYS 25 HA -0.01 0.12 0.35 -0.75 4.32 4.02 1omnA13 LYS 25 HB2 -0.01 -0.06 -0.08 -0.04 1.87 1.67 1omnA13 LYS 25 HB3 -0.01 0.24 -0.23 -0.04 1.79 1.75 1omnA13 LYS 25 HG2 -0.01 0.17 -0.27 -0.04 1.46 1.32 1omnA13 LYS 25 HG3 -0.01 0.03 -0.28 -0.04 1.46 1.16 1omnA13 LYS 25 HD2 -0.01 0.07 -0.05 -0.04 1.69 1.66 1omnA13 LYS 25 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1omnA13 LYS 25 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1omnA13 LYS 25 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1omnA13 CYS 26 H -0.01 0.84 -0.07 -0.55 8.50 8.71 1omnA13 CYS 26 HA -0.03 -0.00 -0.34 -0.75 4.58 3.46 1omnA13 CYS 26 HB2 -0.01 0.21 -0.11 -0.04 2.97 3.02 1omnA13 CYS 26 HB3 -0.02 -0.02 -0.14 -0.04 2.97 2.75