============================================================================= 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 -2.231 -0.434 4.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA12 CYS 1 HA 0.01 0.01 0.16 -0.75 4.58 4.00 1omnA12 CYS 1 HB2 0.00 -0.02 -0.30 -0.04 2.97 2.61 1omnA12 CYS 1 HB3 0.02 0.04 -0.06 -0.04 2.97 2.93 1omnA12 LYS 2 H 0.00 0.68 0.23 -0.55 8.42 8.77 1omnA12 LYS 2 HA 0.00 0.11 0.04 -0.75 4.32 3.72 1omnA12 LYS 2 HB2 -0.00 0.19 -0.05 -0.04 1.87 1.96 1omnA12 LYS 2 HB3 -0.01 -0.10 -0.28 -0.04 1.79 1.36 1omnA12 LYS 2 HG2 -0.00 0.00 -0.13 -0.04 1.46 1.29 1omnA12 LYS 2 HG3 -0.00 -0.10 0.07 -0.04 1.46 1.40 1omnA12 LYS 2 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1omnA12 LYS 2 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1omnA12 LYS 2 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1omnA12 LYS 2 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1omnA12 GLY 3 H -0.00 0.15 0.17 -0.55 8.43 8.20 1omnA12 GLY 3 HA2 -0.01 0.10 0.79 -0.51 4.01 4.39 1omnA12 GLY 3 HA3 -0.00 0.10 0.32 -0.51 4.01 3.91 1omnA12 LYS 4 H -0.01 0.10 0.16 -0.55 8.42 8.12 1omnA12 LYS 4 HA -0.01 0.00 0.15 -0.75 4.32 3.71 1omnA12 LYS 4 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1omnA12 LYS 4 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1omnA12 LYS 4 HG2 -0.01 0.11 -0.04 -0.04 1.46 1.48 1omnA12 LYS 4 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1omnA12 LYS 4 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1omnA12 LYS 4 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 1omnA12 LYS 4 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1omnA12 LYS 4 HE3 -0.00 0.01 -0.41 -0.04 2.99 2.54 1omnA12 GLY 5 H -0.01 0.58 0.06 -0.55 8.43 8.52 1omnA12 GLY 5 HA2 -0.01 -0.03 0.10 -0.51 4.01 3.57 1omnA12 GLY 5 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 1omnA12 ALA 6 H -0.00 0.31 -0.52 -0.55 8.40 7.64 1omnA12 ALA 6 HA -0.00 0.11 0.59 -0.75 4.34 4.28 1omnA12 ALA 6 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1omnA12 PRO 7 HA -0.00 0.14 0.50 -0.51 4.44 4.57 1omnA12 PRO 7 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1omnA12 PRO 7 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 1omnA12 PRO 7 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1omnA12 PRO 7 HG3 0.00 0.04 0.11 -0.04 2.03 2.13 1omnA12 PRO 7 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1omnA12 PRO 7 HD3 -0.00 0.18 0.23 -0.04 3.65 4.01 1omnA12 CYS 8 H -0.00 0.28 0.07 -0.55 8.50 8.30 1omnA12 CYS 8 HA 0.00 0.17 0.56 -0.75 4.58 4.56 1omnA12 CYS 8 HB2 -0.01 -0.09 -0.16 -0.04 2.97 2.68 1omnA12 CYS 8 HB3 -0.01 0.07 -0.35 -0.04 2.97 2.65 1omnA12 ARG 9 H 0.01 0.19 -0.12 -0.55 8.46 7.98 1omnA12 ARG 9 HA 0.01 0.17 0.71 -0.75 4.34 4.48 1omnA12 ARG 9 HB2 0.03 0.08 0.03 -0.04 1.90 1.99 1omnA12 ARG 9 HB3 0.02 0.04 0.01 -0.04 1.80 1.83 1omnA12 ARG 9 HG2 0.01 0.12 -0.45 -0.04 1.67 1.31 1omnA12 ARG 9 HG3 0.01 -0.04 -0.20 -0.04 1.67 1.40 1omnA12 ARG 9 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 1omnA12 ARG 9 HD3 0.01 0.03 -0.08 -0.04 3.22 3.15 1omnA12 LYS 10 H 0.01 0.25 0.01 -0.55 8.42 8.13 1omnA12 LYS 10 HA -0.01 -0.03 0.13 -0.75 4.32 3.65 1omnA12 LYS 10 HB2 0.00 -0.04 0.21 -0.04 1.87 2.01 1omnA12 LYS 10 HB3 -0.01 0.17 0.14 -0.04 1.79 2.05 1omnA12 LYS 10 HG2 -0.00 -0.08 -0.00 -0.04 1.46 1.34 1omnA12 LYS 10 HG3 -0.00 -0.09 -0.08 -0.04 1.46 1.25 1omnA12 LYS 10 HD2 0.00 0.08 -0.03 -0.04 1.69 1.70 1omnA12 LYS 10 HD3 0.00 -0.05 0.07 -0.04 1.68 1.67 1omnA12 LYS 10 HE2 0.00 0.22 0.10 -0.04 2.99 3.27 1omnA12 LYS 10 HE3 0.00 0.05 0.04 -0.04 2.99 3.04 1omnA12 THR 11 H 0.02 0.12 0.14 -0.55 8.28 8.01 1omnA12 THR 11 HA 0.04 0.08 0.52 -0.75 4.39 4.28 1omnA12 THR 11 HB 0.06 0.06 0.06 -0.04 4.32 4.46 1omnA12 THR 11 HG23 0.02 0.01 0.08 -0.04 1.22 1.28 1omnA12 MET 12 H 0.05 0.18 -0.67 -0.55 8.47 7.48 1omnA12 MET 12 HA 0.13 0.13 0.45 -0.75 4.52 4.48 1omnA12 MET 12 HB2 0.05 0.01 0.06 -0.04 2.15 2.22 1omnA12 MET 12 HB3 0.05 0.04 0.11 -0.04 2.03 2.19 1omnA12 MET 12 HG2 0.03 0.03 -0.03 -0.04 2.63 2.61 1omnA12 MET 12 HG3 0.04 0.02 -0.10 -0.04 2.56 2.47 1omnA12 MET 12 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 1omnA12 TYR 13 H 0.17 0.24 -0.67 -0.55 8.29 7.48 1omnA12 TYR 13 HA 0.00 -0.02 0.28 -0.75 4.56 4.07 1omnA12 TYR 13 HB2 0.00 0.01 -0.36 -0.04 3.06 2.67 1omnA12 TYR 13 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 1omnA12 TYR 13 HD2 0.00 0.09 0.04 -0.04 7.15 7.24 1omnA12 TYR 13 HE2 0.00 -0.00 0.03 -0.04 6.85 6.83 1omnA12 ASP 14 H -0.04 0.06 0.00 -0.55 8.40 7.88 1omnA12 ASP 14 HA 0.02 0.27 0.86 -0.75 4.63 5.02 1omnA12 ASP 14 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.60 1omnA12 ASP 14 HB3 -0.01 -0.13 -0.00 -0.04 2.70 2.51 1omnA12 CYS 15 H -0.07 -0.01 0.03 -0.55 8.50 7.89 1omnA12 CYS 15 HA -0.02 0.12 -0.04 -0.75 4.58 3.88 1omnA12 CYS 15 HB2 -0.05 0.06 -0.53 -0.04 2.97 2.40 1omnA12 CYS 15 HB3 -0.03 0.09 -0.14 -0.04 2.97 2.85 1omnA12 CYS 16 H -0.01 0.78 0.10 -0.55 8.50 8.82 1omnA12 CYS 16 HA -0.01 0.13 0.30 -0.75 4.58 4.25 1omnA12 CYS 16 HB2 -0.01 0.26 -0.14 -0.04 2.97 3.05 1omnA12 CYS 16 HB3 -0.01 -0.10 -0.10 -0.04 2.97 2.72 1omnA12 SER 17 H -0.02 0.04 -0.17 -0.55 8.46 7.76 1omnA12 SER 17 HA -0.02 0.17 0.62 -0.75 4.49 4.50 1omnA12 SER 17 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 1omnA12 SER 17 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 1omnA12 GLY 18 H -0.02 0.08 0.10 -0.55 8.43 8.04 1omnA12 GLY 18 HA2 -0.03 0.10 0.38 -0.51 4.01 3.95 1omnA12 GLY 18 HA3 -0.02 0.04 0.31 -0.51 4.01 3.82 1omnA12 SER 19 H -0.04 0.12 0.16 -0.55 8.46 8.15 1omnA12 SER 19 HA -0.06 0.03 0.18 -0.75 4.49 3.88 1omnA12 SER 19 HB2 -0.08 0.02 -0.04 -0.04 3.95 3.80 1omnA12 SER 19 HB3 -0.11 0.14 0.02 -0.04 3.93 3.94 1omnA12 CYS 20 H -0.05 0.15 0.06 -0.55 8.50 8.11 1omnA12 CYS 20 HA -0.02 0.14 0.48 -0.75 4.58 4.42 1omnA12 CYS 20 HB2 -0.02 0.00 -0.03 -0.04 2.97 2.88 1omnA12 CYS 20 HB3 -0.02 -0.07 0.09 -0.04 2.97 2.93 1omnA12 GLY 21 H -0.02 0.48 0.28 -0.55 8.43 8.63 1omnA12 GLY 21 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 1omnA12 GLY 21 HA3 -0.01 0.08 0.42 -0.51 4.01 3.98 1omnA12 ARG 22 H -0.01 0.61 0.03 -0.55 8.46 8.54 1omnA12 ARG 22 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 1omnA12 ARG 22 HB2 -0.00 -0.02 -0.11 -0.04 1.90 1.72 1omnA12 ARG 22 HB3 -0.00 0.16 -0.16 -0.04 1.80 1.76 1omnA12 ARG 22 HG2 -0.00 0.04 -0.08 -0.04 1.67 1.59 1omnA12 ARG 22 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1omnA12 ARG 22 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1omnA12 ARG 22 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1omnA12 ARG 23 H -0.01 0.63 -0.26 -0.55 8.46 8.28 1omnA12 ARG 23 HA -0.00 0.08 0.29 -0.75 4.34 3.96 1omnA12 ARG 23 HB2 -0.00 0.02 0.06 -0.04 1.90 1.94 1omnA12 ARG 23 HB3 -0.00 0.05 0.11 -0.04 1.80 1.92 1omnA12 ARG 23 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 1omnA12 ARG 23 HG3 -0.01 -0.21 -0.12 -0.04 1.67 1.29 1omnA12 ARG 23 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 1omnA12 ARG 23 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1omnA12 GLY 24 H -0.00 -0.04 -0.68 -0.55 8.43 7.15 1omnA12 GLY 24 HA2 -0.00 -0.09 0.12 -0.51 4.01 3.53 1omnA12 GLY 24 HA3 -0.00 0.17 0.39 -0.51 4.01 4.06 1omnA12 LYS 25 H -0.01 0.17 -0.19 -0.55 8.42 7.85 1omnA12 LYS 25 HA -0.00 0.20 0.35 -0.75 4.32 4.12 1omnA12 LYS 25 HB2 -0.00 -0.03 -0.08 -0.04 1.87 1.72 1omnA12 LYS 25 HB3 -0.00 0.27 -0.05 -0.04 1.79 1.96 1omnA12 LYS 25 HG2 -0.00 0.15 -0.37 -0.04 1.46 1.20 1omnA12 LYS 25 HG3 -0.00 -0.03 -0.28 -0.04 1.46 1.11 1omnA12 LYS 25 HD2 -0.00 0.11 -0.01 -0.04 1.69 1.75 1omnA12 LYS 25 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 1omnA12 LYS 25 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1omnA12 LYS 25 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1omnA12 CYS 26 H -0.01 0.78 -0.15 -0.55 8.50 8.57 1omnA12 CYS 26 HA -0.01 -0.04 -0.39 -0.75 4.58 3.37 1omnA12 CYS 26 HB2 -0.01 0.19 -0.14 -0.04 2.97 2.97 1omnA12 CYS 26 HB3 -0.01 0.00 -0.16 -0.04 2.97 2.75