============================================================================= 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 -4.080 -1.165 8.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA11 CYS 1 HA 0.01 -0.08 0.23 -0.75 4.58 3.98 1omnA11 CYS 1 HB2 0.02 -0.02 0.21 -0.04 2.97 3.14 1omnA11 CYS 1 HB3 0.02 -0.03 0.13 -0.04 2.97 3.05 1omnA11 LYS 2 H 0.00 0.36 0.23 -0.55 8.42 8.46 1omnA11 LYS 2 HA -0.00 0.11 0.55 -0.75 4.32 4.23 1omnA11 LYS 2 HB2 -0.01 0.02 0.00 -0.04 1.87 1.84 1omnA11 LYS 2 HB3 -0.01 -0.14 -0.36 -0.04 1.79 1.23 1omnA11 LYS 2 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 1omnA11 LYS 2 HG3 -0.01 -0.12 0.06 -0.04 1.46 1.35 1omnA11 LYS 2 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1omnA11 LYS 2 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 1omnA11 LYS 2 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 1omnA11 LYS 2 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1omnA11 GLY 3 H -0.01 0.17 0.02 -0.55 8.43 8.07 1omnA11 GLY 3 HA2 -0.01 -0.03 -0.13 -0.51 4.01 3.33 1omnA11 GLY 3 HA3 -0.00 0.18 0.63 -0.51 4.01 4.31 1omnA11 LYS 4 H -0.01 0.17 0.13 -0.55 8.42 8.16 1omnA11 LYS 4 HA -0.01 0.00 0.07 -0.75 4.32 3.62 1omnA11 LYS 4 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 1omnA11 LYS 4 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 1omnA11 LYS 4 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 1omnA11 LYS 4 HG3 -0.01 0.05 -0.08 -0.04 1.46 1.38 1omnA11 LYS 4 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 1omnA11 LYS 4 HD3 -0.01 0.03 0.04 -0.04 1.68 1.71 1omnA11 LYS 4 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1omnA11 LYS 4 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1omnA11 GLY 5 H -0.01 0.12 0.10 -0.55 8.43 8.09 1omnA11 GLY 5 HA2 -0.01 0.07 0.14 -0.51 4.01 3.69 1omnA11 GLY 5 HA3 -0.01 0.02 0.36 -0.51 4.01 3.88 1omnA11 ALA 6 H -0.01 0.41 -0.53 -0.55 8.40 7.73 1omnA11 ALA 6 HA -0.01 0.16 0.57 -0.75 4.34 4.31 1omnA11 ALA 6 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1omnA11 PRO 7 HA -0.01 0.23 0.57 -0.51 4.44 4.72 1omnA11 PRO 7 HB2 -0.01 -0.03 0.13 -0.04 2.28 2.33 1omnA11 PRO 7 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1omnA11 PRO 7 HG2 -0.01 0.00 0.13 -0.04 2.03 2.11 1omnA11 PRO 7 HG3 -0.01 0.09 0.15 -0.04 2.03 2.22 1omnA11 PRO 7 HD2 -0.01 0.06 0.26 -0.04 3.68 3.94 1omnA11 PRO 7 HD3 -0.01 0.30 0.33 -0.04 3.65 4.23 1omnA11 CYS 8 H -0.02 0.24 0.01 -0.55 8.50 8.18 1omnA11 CYS 8 HA -0.02 0.15 0.65 -0.75 4.58 4.61 1omnA11 CYS 8 HB2 -0.04 -0.16 -0.17 -0.04 2.97 2.55 1omnA11 CYS 8 HB3 -0.03 0.25 -0.44 -0.04 2.97 2.70 1omnA11 ARG 9 H -0.03 0.18 0.03 -0.55 8.46 8.09 1omnA11 ARG 9 HA -0.02 0.22 0.58 -0.75 4.34 4.37 1omnA11 ARG 9 HB2 -0.01 -0.01 0.16 -0.04 1.90 2.00 1omnA11 ARG 9 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 1omnA11 ARG 9 HG2 -0.01 0.11 -0.32 -0.04 1.67 1.42 1omnA11 ARG 9 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.55 1omnA11 ARG 9 HD2 -0.00 0.07 -0.06 -0.04 3.22 3.18 1omnA11 ARG 9 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1omnA11 LYS 10 H -0.03 0.32 0.10 -0.55 8.42 8.26 1omnA11 LYS 10 HA -0.10 -0.11 0.18 -0.75 4.32 3.55 1omnA11 LYS 10 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 1omnA11 LYS 10 HB3 -0.06 0.07 0.09 -0.04 1.79 1.85 1omnA11 LYS 10 HG2 -0.03 0.14 0.05 -0.04 1.46 1.59 1omnA11 LYS 10 HG3 -0.04 -0.08 0.02 -0.04 1.46 1.32 1omnA11 LYS 10 HD2 -0.02 -0.10 0.08 -0.04 1.69 1.61 1omnA11 LYS 10 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1omnA11 LYS 10 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1omnA11 LYS 10 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 1omnA11 THR 11 H -0.01 0.16 -0.78 -0.55 8.28 7.11 1omnA11 THR 11 HA 0.05 0.21 0.77 -0.75 4.39 4.66 1omnA11 THR 11 HB 0.03 0.07 0.08 -0.04 4.32 4.46 1omnA11 THR 11 HG23 0.01 0.01 -0.09 -0.04 1.22 1.12 1omnA11 MET 12 H 0.04 0.12 0.08 -0.55 8.47 8.17 1omnA11 MET 12 HA 0.13 0.16 0.22 -0.75 4.52 4.28 1omnA11 MET 12 HB2 0.04 -0.00 0.13 -0.04 2.15 2.28 1omnA11 MET 12 HB3 0.06 0.08 0.16 -0.04 2.03 2.28 1omnA11 MET 12 HG2 0.03 0.05 0.04 -0.04 2.63 2.70 1omnA11 MET 12 HG3 0.04 0.03 0.00 -0.04 2.56 2.59 1omnA11 MET 12 HE3 0.02 0.02 0.00 -0.04 2.10 2.10 1omnA11 TYR 13 H 0.11 0.48 -0.57 -0.55 8.29 7.76 1omnA11 TYR 13 HA 0.00 -0.05 0.20 -0.75 4.56 3.96 1omnA11 TYR 13 HB2 0.00 0.05 -0.37 -0.04 3.06 2.69 1omnA11 TYR 13 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 1omnA11 TYR 13 HD2 0.00 0.07 0.04 -0.04 7.15 7.22 1omnA11 TYR 13 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.79 1omnA11 ASP 14 H -0.06 0.12 -0.17 -0.55 8.40 7.74 1omnA11 ASP 14 HA 0.01 0.16 0.30 -0.75 4.63 4.34 1omnA11 ASP 14 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 1omnA11 ASP 14 HB3 -0.05 -0.11 0.02 -0.04 2.70 2.52 1omnA11 CYS 15 H -0.08 0.02 -0.62 -0.55 8.50 7.26 1omnA11 CYS 15 HA -0.03 0.04 -0.21 -0.75 4.58 3.63 1omnA11 CYS 15 HB2 -0.10 0.12 -0.55 -0.04 2.97 2.40 1omnA11 CYS 15 HB3 -0.05 0.16 -0.46 -0.04 2.97 2.58 1omnA11 CYS 16 H 0.01 0.37 -0.45 -0.55 8.50 7.89 1omnA11 CYS 16 HA 0.03 0.03 0.35 -0.75 4.58 4.24 1omnA11 CYS 16 HB2 0.01 0.26 0.14 -0.04 2.97 3.34 1omnA11 CYS 16 HB3 0.02 -0.07 0.08 -0.04 2.97 2.96 1omnA11 SER 17 H 0.03 0.75 -0.80 -0.55 8.46 7.90 1omnA11 SER 17 HA 0.16 0.08 0.10 -0.75 4.49 4.08 1omnA11 SER 17 HB2 0.07 -0.06 0.07 -0.04 3.95 4.00 1omnA11 SER 17 HB3 0.08 0.09 0.26 -0.04 3.93 4.32 1omnA11 GLY 18 H 0.11 0.24 0.15 -0.55 8.43 8.39 1omnA11 GLY 18 HA2 0.03 0.04 0.31 -0.51 4.01 3.87 1omnA11 GLY 18 HA3 -0.00 0.13 0.64 -0.51 4.01 4.27 1omnA11 SER 19 H -0.07 0.25 0.11 -0.55 8.46 8.21 1omnA11 SER 19 HA -0.34 0.04 0.42 -0.75 4.49 3.86 1omnA11 SER 19 HB2 -0.31 0.06 -0.09 -0.04 3.95 3.56 1omnA11 SER 19 HB3 -0.73 0.18 -0.11 -0.04 3.93 3.23 1omnA11 CYS 20 H -0.21 0.16 -0.09 -0.55 8.50 7.81 1omnA11 CYS 20 HA -0.07 0.06 0.31 -0.75 4.58 4.12 1omnA11 CYS 20 HB2 -0.09 -0.05 -0.24 -0.04 2.97 2.54 1omnA11 CYS 20 HB3 -0.08 0.03 -0.05 -0.04 2.97 2.82 1omnA11 GLY 21 H -0.06 0.55 0.17 -0.55 8.43 8.55 1omnA11 GLY 21 HA2 -0.04 0.12 -0.03 -0.51 4.01 3.54 1omnA11 GLY 21 HA3 -0.04 0.06 0.16 -0.51 4.01 3.68 1omnA11 ARG 22 H -0.03 -0.01 0.01 -0.55 8.46 7.88 1omnA11 ARG 22 HA -0.01 0.24 0.85 -0.75 4.34 4.67 1omnA11 ARG 22 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1omnA11 ARG 22 HB3 -0.01 0.06 0.02 -0.04 1.80 1.83 1omnA11 ARG 22 HG2 -0.01 0.08 -0.21 -0.04 1.67 1.50 1omnA11 ARG 22 HG3 -0.02 -0.11 -0.02 -0.04 1.67 1.48 1omnA11 ARG 22 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 1omnA11 ARG 22 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1omnA11 ARG 23 H -0.02 0.09 0.10 -0.55 8.46 8.08 1omnA11 ARG 23 HA -0.01 0.23 0.58 -0.75 4.34 4.38 1omnA11 ARG 23 HB2 -0.01 0.05 0.13 -0.04 1.90 2.02 1omnA11 ARG 23 HB3 -0.01 0.03 -0.09 -0.04 1.80 1.70 1omnA11 ARG 23 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 1omnA11 ARG 23 HG3 -0.01 -0.10 0.03 -0.04 1.67 1.55 1omnA11 ARG 23 HD2 -0.02 -0.04 -0.19 -0.04 3.22 2.93 1omnA11 ARG 23 HD3 -0.01 0.03 -0.12 -0.04 3.22 3.07 1omnA11 GLY 24 H -0.02 0.11 -0.17 -0.55 8.43 7.80 1omnA11 GLY 24 HA2 -0.02 0.03 0.28 -0.51 4.01 3.78 1omnA11 GLY 24 HA3 -0.01 0.11 0.37 -0.51 4.01 3.97 1omnA11 LYS 25 H -0.02 0.17 -0.13 -0.55 8.42 7.89 1omnA11 LYS 25 HA -0.02 0.16 0.22 -0.75 4.32 3.93 1omnA11 LYS 25 HB2 -0.01 -0.03 -0.26 -0.04 1.87 1.53 1omnA11 LYS 25 HB3 -0.01 0.20 -0.50 -0.04 1.79 1.44 1omnA11 LYS 25 HG2 -0.01 0.14 -0.25 -0.04 1.46 1.30 1omnA11 LYS 25 HG3 -0.01 0.06 -0.62 -0.04 1.46 0.85 1omnA11 LYS 25 HD2 -0.01 -0.08 -0.08 -0.04 1.69 1.47 1omnA11 LYS 25 HD3 -0.01 0.08 -0.03 -0.04 1.68 1.68 1omnA11 LYS 25 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1omnA11 LYS 25 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1omnA11 CYS 26 H -0.02 0.70 -0.13 -0.55 8.50 8.50 1omnA11 CYS 26 HA -0.05 -0.04 -0.13 -0.75 4.58 3.61 1omnA11 CYS 26 HB2 -0.02 0.28 -0.23 -0.04 2.97 2.96 1omnA11 CYS 26 HB3 -0.02 -0.08 -0.08 -0.04 2.97 2.75