============================================================================= 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 -3.761 -1.207 8.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA15 CYS 1 HA 0.01 -0.07 0.26 -0.75 4.58 4.02 1omnA15 CYS 1 HB2 0.02 -0.00 0.18 -0.04 2.97 3.13 1omnA15 CYS 1 HB3 0.02 -0.02 0.13 -0.04 2.97 3.06 1omnA15 LYS 2 H 0.00 0.43 0.28 -0.55 8.42 8.57 1omnA15 LYS 2 HA -0.00 0.11 0.43 -0.75 4.32 4.11 1omnA15 LYS 2 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 1omnA15 LYS 2 HB3 -0.02 -0.16 -0.42 -0.04 1.79 1.15 1omnA15 LYS 2 HG2 -0.02 -0.04 -0.16 -0.04 1.46 1.20 1omnA15 LYS 2 HG3 -0.01 -0.11 0.04 -0.04 1.46 1.35 1omnA15 LYS 2 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1omnA15 LYS 2 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1omnA15 LYS 2 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1omnA15 LYS 2 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1omnA15 GLY 3 H -0.01 0.18 0.01 -0.55 8.43 8.07 1omnA15 GLY 3 HA2 -0.02 -0.07 -0.13 -0.51 4.01 3.28 1omnA15 GLY 3 HA3 -0.01 0.16 0.63 -0.51 4.01 4.29 1omnA15 LYS 4 H -0.01 0.17 0.11 -0.55 8.42 8.14 1omnA15 LYS 4 HA -0.01 -0.06 0.08 -0.75 4.32 3.57 1omnA15 LYS 4 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 1omnA15 LYS 4 HB3 -0.00 0.04 0.12 -0.04 1.79 1.91 1omnA15 LYS 4 HG2 -0.01 0.05 -0.24 -0.04 1.46 1.22 1omnA15 LYS 4 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1omnA15 LYS 4 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1omnA15 LYS 4 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1omnA15 LYS 4 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.94 1omnA15 LYS 4 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1omnA15 GLY 5 H -0.01 0.12 0.07 -0.55 8.43 8.06 1omnA15 GLY 5 HA2 -0.01 0.05 0.16 -0.51 4.01 3.69 1omnA15 GLY 5 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1omnA15 ALA 6 H -0.01 0.43 -0.43 -0.55 8.40 7.84 1omnA15 ALA 6 HA -0.01 0.15 0.52 -0.75 4.34 4.25 1omnA15 ALA 6 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1omnA15 PRO 7 HA -0.01 0.18 0.60 -0.51 4.44 4.70 1omnA15 PRO 7 HB2 -0.01 0.00 0.06 -0.04 2.28 2.30 1omnA15 PRO 7 HB3 -0.01 0.07 0.17 -0.04 2.02 2.21 1omnA15 PRO 7 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.12 1omnA15 PRO 7 HG3 -0.01 0.04 0.12 -0.04 2.03 2.15 1omnA15 PRO 7 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1omnA15 PRO 7 HD3 -0.01 0.22 0.26 -0.04 3.65 4.08 1omnA15 CYS 8 H -0.02 0.28 0.08 -0.55 8.50 8.28 1omnA15 CYS 8 HA -0.02 0.15 0.68 -0.75 4.58 4.63 1omnA15 CYS 8 HB2 -0.05 -0.15 -0.18 -0.04 2.97 2.55 1omnA15 CYS 8 HB3 -0.03 0.17 -0.45 -0.04 2.97 2.62 1omnA15 ARG 9 H -0.03 0.18 0.05 -0.55 8.46 8.10 1omnA15 ARG 9 HA -0.02 0.23 0.59 -0.75 4.34 4.38 1omnA15 ARG 9 HB2 -0.01 -0.02 0.17 -0.04 1.90 2.00 1omnA15 ARG 9 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 1omnA15 ARG 9 HG2 -0.01 0.09 -0.44 -0.04 1.67 1.27 1omnA15 ARG 9 HG3 -0.01 0.05 -0.06 -0.04 1.67 1.61 1omnA15 ARG 9 HD2 -0.01 0.07 -0.07 -0.04 3.22 3.17 1omnA15 ARG 9 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1omnA15 LYS 10 H -0.03 0.30 0.12 -0.55 8.42 8.26 1omnA15 LYS 10 HA -0.10 -0.10 0.04 -0.75 4.32 3.40 1omnA15 LYS 10 HB2 -0.03 0.05 0.14 -0.04 1.87 1.99 1omnA15 LYS 10 HB3 -0.07 -0.00 0.09 -0.04 1.79 1.77 1omnA15 LYS 10 HG2 -0.03 0.17 0.10 -0.04 1.46 1.66 1omnA15 LYS 10 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 1omnA15 LYS 10 HD2 -0.02 -0.10 0.10 -0.04 1.69 1.62 1omnA15 LYS 10 HD3 -0.02 0.03 0.05 -0.04 1.68 1.71 1omnA15 LYS 10 HE2 -0.01 -0.00 0.06 -0.04 2.99 2.99 1omnA15 LYS 10 HE3 -0.02 0.00 0.07 -0.04 2.99 3.01 1omnA15 THR 11 H -0.02 0.37 -0.42 -0.55 8.28 7.66 1omnA15 THR 11 HA 0.05 0.24 0.81 -0.75 4.39 4.72 1omnA15 THR 11 HB 0.03 0.08 0.06 -0.04 4.32 4.44 1omnA15 THR 11 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1omnA15 MET 12 H 0.04 0.13 0.09 -0.55 8.47 8.18 1omnA15 MET 12 HA 0.12 0.17 0.40 -0.75 4.52 4.45 1omnA15 MET 12 HB2 0.04 -0.00 0.12 -0.04 2.15 2.26 1omnA15 MET 12 HB3 0.05 0.08 0.16 -0.04 2.03 2.28 1omnA15 MET 12 HG2 0.03 0.04 0.04 -0.04 2.63 2.70 1omnA15 MET 12 HG3 0.03 0.04 0.01 -0.04 2.56 2.60 1omnA15 MET 12 HE3 0.02 0.02 -0.00 -0.04 2.10 2.09 1omnA15 TYR 13 H 0.13 0.45 -0.85 -0.55 8.29 7.47 1omnA15 TYR 13 HA 0.00 -0.06 0.13 -0.75 4.56 3.88 1omnA15 TYR 13 HB2 0.00 0.04 -0.36 -0.04 3.06 2.69 1omnA15 TYR 13 HB3 0.00 0.04 -0.00 -0.04 2.98 2.98 1omnA15 TYR 13 HD2 0.00 0.15 -0.06 -0.04 7.15 7.20 1omnA15 TYR 13 HE2 0.00 0.07 -0.05 -0.04 6.85 6.83 1omnA15 ASP 14 H -0.07 0.12 -0.19 -0.55 8.40 7.71 1omnA15 ASP 14 HA -0.00 0.15 0.36 -0.75 4.63 4.38 1omnA15 ASP 14 HB2 -0.03 0.13 0.14 -0.04 2.71 2.91 1omnA15 ASP 14 HB3 -0.07 -0.07 0.01 -0.04 2.70 2.53 1omnA15 CYS 15 H -0.12 0.03 -0.57 -0.55 8.50 7.30 1omnA15 CYS 15 HA -0.03 0.04 -0.25 -0.75 4.58 3.58 1omnA15 CYS 15 HB2 -0.15 0.22 -0.19 -0.04 2.97 2.80 1omnA15 CYS 15 HB3 -0.06 -0.05 -0.35 -0.04 2.97 2.47 1omnA15 CYS 16 H 0.01 0.42 -0.48 -0.55 8.50 7.90 1omnA15 CYS 16 HA 0.05 0.08 0.35 -0.75 4.58 4.31 1omnA15 CYS 16 HB2 0.02 0.21 -0.27 -0.04 2.97 2.89 1omnA15 CYS 16 HB3 0.03 -0.09 -0.06 -0.04 2.97 2.80 1omnA15 SER 17 H 0.05 0.33 -1.01 -0.55 8.46 7.29 1omnA15 SER 17 HA 0.10 0.10 0.66 -0.75 4.49 4.60 1omnA15 SER 17 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1omnA15 SER 17 HB3 0.04 0.08 -0.20 -0.04 3.93 3.81 1omnA15 GLY 18 H 0.04 0.12 0.12 -0.55 8.43 8.16 1omnA15 GLY 18 HA2 0.06 0.10 0.55 -0.51 4.01 4.21 1omnA15 GLY 18 HA3 0.01 0.00 0.34 -0.51 4.01 3.86 1omnA15 SER 19 H -0.04 0.15 0.13 -0.55 8.46 8.15 1omnA15 SER 19 HA -0.37 0.15 0.69 -0.75 4.49 4.20 1omnA15 SER 19 HB2 -0.18 0.04 -0.11 -0.04 3.95 3.66 1omnA15 SER 19 HB3 -0.32 0.17 -0.23 -0.04 3.93 3.51 1omnA15 CYS 20 H -0.23 0.19 -0.05 -0.55 8.50 7.87 1omnA15 CYS 20 HA -0.07 0.04 0.33 -0.75 4.58 4.12 1omnA15 CYS 20 HB2 -0.11 -0.06 -0.20 -0.04 2.97 2.56 1omnA15 CYS 20 HB3 -0.09 0.03 -0.02 -0.04 2.97 2.84 1omnA15 GLY 21 H -0.05 0.55 -0.07 -0.55 8.43 8.31 1omnA15 GLY 21 HA2 -0.03 0.18 0.50 -0.51 4.01 4.15 1omnA15 GLY 21 HA3 -0.03 0.05 0.16 -0.51 4.01 3.68 1omnA15 ARG 22 H -0.03 0.03 0.16 -0.55 8.46 8.07 1omnA15 ARG 22 HA -0.01 0.11 0.26 -0.75 4.34 3.94 1omnA15 ARG 22 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.93 1omnA15 ARG 22 HB3 -0.02 0.07 0.15 -0.04 1.80 1.96 1omnA15 ARG 22 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.53 1omnA15 ARG 22 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.65 1omnA15 ARG 22 HD2 -0.01 0.06 -0.05 -0.04 3.22 3.18 1omnA15 ARG 22 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.16 1omnA15 ARG 23 H -0.02 0.14 0.02 -0.55 8.46 8.05 1omnA15 ARG 23 HA -0.01 0.20 0.73 -0.75 4.34 4.50 1omnA15 ARG 23 HB2 -0.01 0.03 0.07 -0.04 1.90 1.94 1omnA15 ARG 23 HB3 -0.01 0.05 -0.30 -0.04 1.80 1.50 1omnA15 ARG 23 HG2 -0.01 -0.08 -0.08 -0.04 1.67 1.46 1omnA15 ARG 23 HG3 -0.01 -0.02 -0.18 -0.04 1.67 1.41 1omnA15 ARG 23 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 1omnA15 ARG 23 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1omnA15 GLY 24 H -0.02 0.16 -0.06 -0.55 8.43 7.97 1omnA15 GLY 24 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1omnA15 GLY 24 HA3 -0.01 0.10 0.57 -0.51 4.01 4.16 1omnA15 LYS 25 H -0.02 0.13 -0.20 -0.55 8.42 7.78 1omnA15 LYS 25 HA -0.02 0.17 0.40 -0.75 4.32 4.11 1omnA15 LYS 25 HB2 -0.01 -0.03 -0.22 -0.04 1.87 1.56 1omnA15 LYS 25 HB3 -0.01 0.20 -0.39 -0.04 1.79 1.55 1omnA15 LYS 25 HG2 -0.01 0.16 -0.42 -0.04 1.46 1.15 1omnA15 LYS 25 HG3 -0.01 0.08 -0.27 -0.04 1.46 1.21 1omnA15 LYS 25 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1omnA15 LYS 25 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 1omnA15 LYS 25 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1omnA15 LYS 25 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1omnA15 CYS 26 H -0.03 0.65 -0.10 -0.55 8.50 8.47 1omnA15 CYS 26 HA -0.05 -0.01 -0.13 -0.75 4.58 3.64 1omnA15 CYS 26 HB2 -0.03 0.21 -0.27 -0.04 2.97 2.85 1omnA15 CYS 26 HB3 -0.02 -0.04 -0.09 -0.04 2.97 2.78