============================================================================= 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 -2.500 -0.445 4.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA7 CYS 1 HA 0.01 0.01 0.10 -0.75 4.58 3.95 1omnA7 CYS 1 HB2 0.00 -0.07 0.09 -0.04 2.97 2.95 1omnA7 CYS 1 HB3 0.01 0.06 0.08 -0.04 2.97 3.08 1omnA7 LYS 2 H 0.00 0.03 0.13 -0.55 8.42 8.03 1omnA7 LYS 2 HA 0.00 0.21 0.60 -0.75 4.32 4.38 1omnA7 LYS 2 HB2 0.00 0.08 -0.03 -0.04 1.87 1.88 1omnA7 LYS 2 HB3 -0.00 -0.23 -0.07 -0.04 1.79 1.45 1omnA7 LYS 2 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 1omnA7 LYS 2 HG3 0.00 -0.01 0.13 -0.04 1.46 1.54 1omnA7 LYS 2 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1omnA7 LYS 2 HD3 0.01 0.06 -0.06 -0.04 1.68 1.64 1omnA7 LYS 2 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1omnA7 LYS 2 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1omnA7 GLY 3 H -0.00 0.29 0.18 -0.55 8.43 8.35 1omnA7 GLY 3 HA2 -0.00 -0.07 0.03 -0.51 4.01 3.46 1omnA7 GLY 3 HA3 -0.00 0.13 0.75 -0.51 4.01 4.38 1omnA7 LYS 4 H -0.00 0.10 0.14 -0.55 8.42 8.11 1omnA7 LYS 4 HA -0.00 0.08 0.04 -0.75 4.32 3.68 1omnA7 LYS 4 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1omnA7 LYS 4 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 1omnA7 LYS 4 HG2 -0.00 -0.03 0.13 -0.04 1.46 1.51 1omnA7 LYS 4 HG3 -0.00 0.03 0.05 -0.04 1.46 1.49 1omnA7 LYS 4 HD2 -0.01 0.07 0.03 -0.04 1.69 1.75 1omnA7 LYS 4 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.60 1omnA7 LYS 4 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.97 1omnA7 LYS 4 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1omnA7 GLY 5 H -0.00 0.61 -0.03 -0.55 8.43 8.46 1omnA7 GLY 5 HA2 -0.00 -0.01 -0.11 -0.51 4.01 3.37 1omnA7 GLY 5 HA3 -0.00 -0.00 0.19 -0.51 4.01 3.69 1omnA7 ALA 6 H -0.00 0.24 -0.72 -0.55 8.40 7.38 1omnA7 ALA 6 HA 0.00 0.09 0.55 -0.75 4.34 4.23 1omnA7 ALA 6 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1omnA7 PRO 7 HA 0.00 0.09 0.57 -0.51 4.44 4.59 1omnA7 PRO 7 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1omnA7 PRO 7 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1omnA7 PRO 7 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1omnA7 PRO 7 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1omnA7 PRO 7 HD2 0.00 0.07 0.25 -0.04 3.68 3.96 1omnA7 PRO 7 HD3 0.00 0.17 0.25 -0.04 3.65 4.03 1omnA7 CYS 8 H 0.00 0.39 0.24 -0.55 8.50 8.58 1omnA7 CYS 8 HA 0.01 0.13 0.55 -0.75 4.58 4.51 1omnA7 CYS 8 HB2 0.00 -0.10 -0.13 -0.04 2.97 2.70 1omnA7 CYS 8 HB3 0.00 0.14 -0.37 -0.04 2.97 2.71 1omnA7 ARG 9 H 0.02 0.24 -0.04 -0.55 8.46 8.12 1omnA7 ARG 9 HA 0.01 0.21 0.53 -0.75 4.34 4.34 1omnA7 ARG 9 HB2 0.02 0.03 0.13 -0.04 1.90 2.05 1omnA7 ARG 9 HB3 0.02 0.02 0.03 -0.04 1.80 1.83 1omnA7 ARG 9 HG2 0.01 0.06 -0.15 -0.04 1.67 1.55 1omnA7 ARG 9 HG3 0.01 -0.09 -0.42 -0.04 1.67 1.13 1omnA7 ARG 9 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1omnA7 ARG 9 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1omnA7 LYS 10 H 0.01 0.27 0.16 -0.55 8.42 8.30 1omnA7 LYS 10 HA 0.01 -0.03 0.05 -0.75 4.32 3.59 1omnA7 LYS 10 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 1omnA7 LYS 10 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 1omnA7 LYS 10 HG2 -0.00 0.10 0.09 -0.04 1.46 1.61 1omnA7 LYS 10 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1omnA7 LYS 10 HD2 0.01 -0.12 0.15 -0.04 1.69 1.69 1omnA7 LYS 10 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1omnA7 LYS 10 HE2 0.00 -0.02 0.10 -0.04 2.99 3.03 1omnA7 LYS 10 HE3 0.00 0.00 0.14 -0.04 2.99 3.09 1omnA7 THR 11 H 0.03 0.10 -0.07 -0.55 8.28 7.79 1omnA7 THR 11 HA 0.07 0.09 0.51 -0.75 4.39 4.31 1omnA7 THR 11 HB 0.05 0.04 0.11 -0.04 4.32 4.48 1omnA7 THR 11 HG23 0.03 0.00 0.02 -0.04 1.22 1.23 1omnA7 MET 12 H 0.06 0.61 -0.36 -0.55 8.47 8.24 1omnA7 MET 12 HA 0.14 0.21 0.78 -0.75 4.52 4.89 1omnA7 MET 12 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 1omnA7 MET 12 HB3 0.05 0.04 0.12 -0.04 2.03 2.20 1omnA7 MET 12 HG2 0.03 0.06 -0.10 -0.04 2.63 2.58 1omnA7 MET 12 HG3 0.04 -0.11 -0.25 -0.04 2.56 2.20 1omnA7 MET 12 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 1omnA7 TYR 13 H 0.19 0.18 -0.21 -0.55 8.29 7.90 1omnA7 TYR 13 HA 0.00 0.01 0.26 -0.75 4.56 4.08 1omnA7 TYR 13 HB2 0.00 0.00 -0.33 -0.04 3.06 2.69 1omnA7 TYR 13 HB3 0.00 0.06 0.09 -0.04 2.98 3.09 1omnA7 TYR 13 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 1omnA7 TYR 13 HE2 0.00 0.00 0.00 -0.04 6.85 6.82 1omnA7 ASP 14 H 0.01 -0.03 -0.08 -0.55 8.40 7.75 1omnA7 ASP 14 HA 0.04 0.23 0.28 -0.75 4.63 4.42 1omnA7 ASP 14 HB2 0.03 0.06 -0.11 -0.04 2.71 2.65 1omnA7 ASP 14 HB3 0.00 -0.15 -0.05 -0.04 2.70 2.46 1omnA7 CYS 15 H -0.03 0.03 -0.03 -0.55 8.50 7.92 1omnA7 CYS 15 HA -0.00 0.16 0.56 -0.75 4.58 4.53 1omnA7 CYS 15 HB2 -0.03 0.10 0.07 -0.04 2.97 3.06 1omnA7 CYS 15 HB3 -0.02 0.02 -0.04 -0.04 2.97 2.90 1omnA7 CYS 16 H -0.01 0.09 0.07 -0.55 8.50 8.10 1omnA7 CYS 16 HA -0.00 0.12 0.29 -0.75 4.58 4.24 1omnA7 CYS 16 HB2 -0.01 -0.05 0.11 -0.04 2.97 2.98 1omnA7 CYS 16 HB3 -0.01 -0.01 -0.17 -0.04 2.97 2.74 1omnA7 SER 17 H -0.03 0.12 -0.64 -0.55 8.46 7.36 1omnA7 SER 17 HA -0.03 0.13 0.61 -0.75 4.49 4.44 1omnA7 SER 17 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.91 1omnA7 SER 17 HB3 -0.01 0.17 -0.30 -0.04 3.93 3.75 1omnA7 GLY 18 H -0.02 0.07 0.09 -0.55 8.43 8.02 1omnA7 GLY 18 HA2 -0.03 0.10 0.58 -0.51 4.01 4.16 1omnA7 GLY 18 HA3 -0.02 0.04 0.31 -0.51 4.01 3.82 1omnA7 SER 19 H -0.04 0.10 0.09 -0.55 8.46 8.07 1omnA7 SER 19 HA -0.05 0.12 0.50 -0.75 4.49 4.31 1omnA7 SER 19 HB2 -0.11 0.06 -0.02 -0.04 3.95 3.84 1omnA7 SER 19 HB3 -0.08 0.12 -0.11 -0.04 3.93 3.82 1omnA7 CYS 20 H -0.04 0.21 -0.02 -0.55 8.50 8.11 1omnA7 CYS 20 HA -0.01 0.07 0.20 -0.75 4.58 4.08 1omnA7 CYS 20 HB2 -0.01 -0.04 -0.16 -0.04 2.97 2.72 1omnA7 CYS 20 HB3 -0.01 0.01 0.02 -0.04 2.97 2.95 1omnA7 GLY 21 H -0.02 0.55 -0.18 -0.55 8.43 8.24 1omnA7 GLY 21 HA2 -0.01 0.18 0.50 -0.51 4.01 4.17 1omnA7 GLY 21 HA3 -0.01 0.01 0.22 -0.51 4.01 3.71 1omnA7 ARG 22 H -0.01 0.14 0.11 -0.55 8.46 8.15 1omnA7 ARG 22 HA -0.01 0.05 0.41 -0.75 4.34 4.04 1omnA7 ARG 22 HB2 -0.01 0.10 -0.25 -0.04 1.90 1.70 1omnA7 ARG 22 HB3 -0.01 0.05 0.12 -0.04 1.80 1.93 1omnA7 ARG 22 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 1omnA7 ARG 22 HG3 -0.01 -0.08 0.05 -0.04 1.67 1.59 1omnA7 ARG 22 HD2 -0.01 0.05 -0.00 -0.04 3.22 3.22 1omnA7 ARG 22 HD3 -0.01 0.01 0.00 -0.04 3.22 3.19 1omnA7 ARG 23 H -0.00 0.20 0.27 -0.55 8.46 8.38 1omnA7 ARG 23 HA -0.00 0.11 0.58 -0.75 4.34 4.27 1omnA7 ARG 23 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 1omnA7 ARG 23 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 1omnA7 ARG 23 HG2 -0.00 0.08 0.00 -0.04 1.67 1.71 1omnA7 ARG 23 HG3 -0.00 0.00 -0.03 -0.04 1.67 1.60 1omnA7 ARG 23 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1omnA7 ARG 23 HD3 -0.00 -0.12 0.09 -0.04 3.22 3.15 1omnA7 GLY 24 H -0.00 0.40 -0.60 -0.55 8.43 7.68 1omnA7 GLY 24 HA2 -0.00 0.12 0.16 -0.51 4.01 3.78 1omnA7 GLY 24 HA3 -0.00 0.04 0.52 -0.51 4.01 4.06 1omnA7 LYS 25 H -0.00 0.33 -0.13 -0.55 8.42 8.05 1omnA7 LYS 25 HA -0.00 0.09 0.45 -0.75 4.32 4.11 1omnA7 LYS 25 HB2 -0.00 -0.10 -0.12 -0.04 1.87 1.60 1omnA7 LYS 25 HB3 -0.00 0.23 -0.19 -0.04 1.79 1.78 1omnA7 LYS 25 HG2 -0.00 0.09 -0.57 -0.04 1.46 0.94 1omnA7 LYS 25 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 1omnA7 LYS 25 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1omnA7 LYS 25 HD3 0.00 0.08 0.18 -0.04 1.68 1.89 1omnA7 LYS 25 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 1omnA7 LYS 25 HE3 0.00 -0.09 0.05 -0.04 2.99 2.91 1omnA7 CYS 26 H -0.00 0.86 -0.12 -0.55 8.50 8.68 1omnA7 CYS 26 HA -0.01 0.01 -0.36 -0.75 4.58 3.47 1omnA7 CYS 26 HB2 -0.01 -0.11 -0.23 -0.04 2.97 2.59 1omnA7 CYS 26 HB3 -0.00 0.09 -0.22 -0.04 2.97 2.80