============================================================================= 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 -3.624 -1.229 9.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA14 CYS 1 HA 0.01 -0.06 0.24 -0.75 4.58 4.01 1omnA14 CYS 1 HB2 0.01 -0.02 0.16 -0.04 2.97 3.08 1omnA14 CYS 1 HB3 0.01 -0.03 0.12 -0.04 2.97 3.04 1omnA14 LYS 2 H 0.00 0.21 0.18 -0.55 8.42 8.26 1omnA14 LYS 2 HA -0.00 0.12 0.37 -0.75 4.32 4.05 1omnA14 LYS 2 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 1omnA14 LYS 2 HB3 -0.02 -0.13 -0.26 -0.04 1.79 1.34 1omnA14 LYS 2 HG2 -0.01 0.12 -0.06 -0.04 1.46 1.47 1omnA14 LYS 2 HG3 -0.01 -0.16 0.05 -0.04 1.46 1.29 1omnA14 LYS 2 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1omnA14 LYS 2 HD3 -0.00 0.05 -0.11 -0.04 1.68 1.57 1omnA14 LYS 2 HE2 -0.01 0.08 -0.00 -0.04 2.99 3.02 1omnA14 LYS 2 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1omnA14 GLY 3 H -0.01 0.16 0.02 -0.55 8.43 8.05 1omnA14 GLY 3 HA2 -0.02 -0.04 -0.06 -0.51 4.01 3.38 1omnA14 GLY 3 HA3 -0.01 0.20 0.68 -0.51 4.01 4.37 1omnA14 LYS 4 H -0.01 0.18 0.13 -0.55 8.42 8.16 1omnA14 LYS 4 HA -0.02 -0.05 0.07 -0.75 4.32 3.56 1omnA14 LYS 4 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1omnA14 LYS 4 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 1omnA14 LYS 4 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 1omnA14 LYS 4 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1omnA14 LYS 4 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1omnA14 LYS 4 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1omnA14 LYS 4 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1omnA14 LYS 4 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1omnA14 GLY 5 H -0.02 0.47 0.07 -0.55 8.43 8.41 1omnA14 GLY 5 HA2 -0.02 0.06 -0.18 -0.51 4.01 3.36 1omnA14 GLY 5 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.77 1omnA14 ALA 6 H -0.02 0.47 -0.38 -0.55 8.40 7.93 1omnA14 ALA 6 HA -0.01 0.14 0.60 -0.75 4.34 4.31 1omnA14 ALA 6 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1omnA14 PRO 7 HA -0.01 0.15 0.62 -0.51 4.44 4.69 1omnA14 PRO 7 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 1omnA14 PRO 7 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1omnA14 PRO 7 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1omnA14 PRO 7 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1omnA14 PRO 7 HD2 -0.01 0.06 0.21 -0.04 3.68 3.91 1omnA14 PRO 7 HD3 -0.01 0.20 0.23 -0.04 3.65 4.04 1omnA14 CYS 8 H -0.02 0.35 0.13 -0.55 8.50 8.41 1omnA14 CYS 8 HA -0.02 0.16 0.61 -0.75 4.58 4.58 1omnA14 CYS 8 HB2 -0.06 -0.12 -0.13 -0.04 2.97 2.62 1omnA14 CYS 8 HB3 -0.04 0.15 -0.32 -0.04 2.97 2.72 1omnA14 ARG 9 H -0.02 0.17 -0.04 -0.55 8.46 8.01 1omnA14 ARG 9 HA -0.01 0.16 0.41 -0.75 4.34 4.15 1omnA14 ARG 9 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 1omnA14 ARG 9 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 1omnA14 ARG 9 HG2 -0.00 0.06 -0.20 -0.04 1.67 1.49 1omnA14 ARG 9 HG3 -0.01 -0.03 -0.06 -0.04 1.67 1.53 1omnA14 ARG 9 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1omnA14 ARG 9 HD3 0.00 0.05 -0.05 -0.04 3.22 3.18 1omnA14 LYS 10 H -0.01 0.25 0.14 -0.55 8.42 8.25 1omnA14 LYS 10 HA -0.04 -0.02 0.06 -0.75 4.32 3.57 1omnA14 LYS 10 HB2 -0.00 0.03 0.18 -0.04 1.87 2.03 1omnA14 LYS 10 HB3 -0.00 0.05 0.08 -0.04 1.79 1.87 1omnA14 LYS 10 HG2 -0.03 0.19 0.05 -0.04 1.46 1.64 1omnA14 LYS 10 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.42 1omnA14 LYS 10 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1omnA14 LYS 10 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1omnA14 LYS 10 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 1omnA14 LYS 10 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1omnA14 THR 11 H 0.01 0.12 0.12 -0.55 8.28 7.99 1omnA14 THR 11 HA 0.07 0.08 0.45 -0.75 4.39 4.24 1omnA14 THR 11 HB 0.05 0.05 0.05 -0.04 4.32 4.42 1omnA14 THR 11 HG23 0.03 0.01 0.06 -0.04 1.22 1.27 1omnA14 MET 12 H 0.03 0.37 -0.39 -0.55 8.47 7.93 1omnA14 MET 12 HA 0.08 0.14 0.35 -0.75 4.52 4.34 1omnA14 MET 12 HB2 0.03 -0.01 0.10 -0.04 2.15 2.23 1omnA14 MET 12 HB3 0.04 0.04 0.11 -0.04 2.03 2.17 1omnA14 MET 12 HG2 0.02 0.02 -0.02 -0.04 2.63 2.61 1omnA14 MET 12 HG3 0.03 0.01 -0.08 -0.04 2.56 2.48 1omnA14 MET 12 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 1omnA14 TYR 13 H 0.19 0.36 -0.58 -0.55 8.29 7.71 1omnA14 TYR 13 HA 0.00 -0.07 0.26 -0.75 4.56 3.99 1omnA14 TYR 13 HB2 0.00 0.04 -0.01 -0.04 3.06 3.05 1omnA14 TYR 13 HB3 0.00 0.04 0.11 -0.04 2.98 3.09 1omnA14 TYR 13 HD2 0.00 0.10 0.02 -0.04 7.15 7.23 1omnA14 TYR 13 HE2 0.00 -0.03 -0.00 -0.04 6.85 6.78 1omnA14 ASP 14 H -0.05 0.07 -0.16 -0.55 8.40 7.71 1omnA14 ASP 14 HA 0.02 0.23 0.49 -0.75 4.63 4.61 1omnA14 ASP 14 HB2 -0.01 -0.09 0.06 -0.04 2.71 2.63 1omnA14 ASP 14 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.56 1omnA14 CYS 15 H -0.09 0.07 -0.46 -0.55 8.50 7.47 1omnA14 CYS 15 HA -0.04 0.06 -0.38 -0.75 4.58 3.46 1omnA14 CYS 15 HB2 -0.13 0.16 -0.37 -0.04 2.97 2.59 1omnA14 CYS 15 HB3 -0.09 0.00 -0.51 -0.04 2.97 2.33 1omnA14 CYS 16 H 0.01 0.38 -0.10 -0.55 8.50 8.24 1omnA14 CYS 16 HA 0.03 0.01 0.31 -0.75 4.58 4.17 1omnA14 CYS 16 HB2 0.01 0.29 0.17 -0.04 2.97 3.40 1omnA14 CYS 16 HB3 0.02 -0.05 0.08 -0.04 2.97 2.97 1omnA14 SER 17 H 0.01 0.82 -0.74 -0.55 8.46 8.01 1omnA14 SER 17 HA 0.13 0.04 0.26 -0.75 4.49 4.18 1omnA14 SER 17 HB2 0.06 -0.04 -0.02 -0.04 3.95 3.90 1omnA14 SER 17 HB3 0.08 0.07 0.18 -0.04 3.93 4.22 1omnA14 GLY 18 H 0.08 0.22 0.14 -0.55 8.43 8.32 1omnA14 GLY 18 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 1omnA14 GLY 18 HA3 -0.02 0.18 0.59 -0.51 4.01 4.24 1omnA14 SER 19 H -0.08 0.21 0.10 -0.55 8.46 8.14 1omnA14 SER 19 HA -0.41 0.14 0.79 -0.75 4.49 4.25 1omnA14 SER 19 HB2 -0.20 0.05 -0.15 -0.04 3.95 3.61 1omnA14 SER 19 HB3 -0.36 0.16 -0.31 -0.04 3.93 3.38 1omnA14 CYS 20 H -0.25 0.27 -0.02 -0.55 8.50 7.94 1omnA14 CYS 20 HA -0.08 -0.02 0.21 -0.75 4.58 3.93 1omnA14 CYS 20 HB2 -0.12 -0.03 -0.08 -0.04 2.97 2.69 1omnA14 CYS 20 HB3 -0.09 0.14 0.08 -0.04 2.97 3.06 1omnA14 GLY 21 H -0.06 0.55 0.13 -0.55 8.43 8.51 1omnA14 GLY 21 HA2 -0.02 0.13 0.15 -0.51 4.01 3.76 1omnA14 GLY 21 HA3 -0.03 0.05 0.18 -0.51 4.01 3.70 1omnA14 ARG 22 H -0.03 -0.04 -0.32 -0.55 8.46 7.52 1omnA14 ARG 22 HA -0.01 0.20 0.65 -0.75 4.34 4.43 1omnA14 ARG 22 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 1omnA14 ARG 22 HB3 -0.01 0.17 -0.03 -0.04 1.80 1.89 1omnA14 ARG 22 HG2 -0.02 -0.08 -0.12 -0.04 1.67 1.41 1omnA14 ARG 22 HG3 -0.01 -0.08 0.11 -0.04 1.67 1.65 1omnA14 ARG 22 HD2 -0.01 0.04 0.02 -0.04 3.22 3.22 1omnA14 ARG 22 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1omnA14 ARG 23 H -0.01 0.19 0.11 -0.55 8.46 8.19 1omnA14 ARG 23 HA -0.01 0.09 0.18 -0.75 4.34 3.84 1omnA14 ARG 23 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 1omnA14 ARG 23 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.88 1omnA14 ARG 23 HG2 -0.02 -0.13 0.08 -0.04 1.67 1.57 1omnA14 ARG 23 HG3 -0.01 0.03 -0.15 -0.04 1.67 1.49 1omnA14 ARG 23 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1omnA14 ARG 23 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.16 1omnA14 GLY 24 H -0.02 0.20 -0.62 -0.55 8.43 7.45 1omnA14 GLY 24 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.72 1omnA14 GLY 24 HA3 -0.01 0.09 0.51 -0.51 4.01 4.09 1omnA14 LYS 25 H -0.02 -0.00 -0.32 -0.55 8.42 7.52 1omnA14 LYS 25 HA -0.02 0.14 0.22 -0.75 4.32 3.90 1omnA14 LYS 25 HB2 -0.02 -0.06 -0.24 -0.04 1.87 1.51 1omnA14 LYS 25 HB3 -0.02 0.19 -0.48 -0.04 1.79 1.44 1omnA14 LYS 25 HG2 -0.01 0.05 -0.52 -0.04 1.46 0.94 1omnA14 LYS 25 HG3 -0.01 -0.02 -0.11 -0.04 1.46 1.28 1omnA14 LYS 25 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.58 1omnA14 LYS 25 HD3 -0.01 0.04 0.09 -0.04 1.68 1.76 1omnA14 LYS 25 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1omnA14 LYS 25 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 1omnA14 CYS 26 H -0.03 0.77 -0.11 -0.55 8.50 8.58 1omnA14 CYS 26 HA -0.06 -0.06 -0.41 -0.75 4.58 3.30 1omnA14 CYS 26 HB2 -0.04 0.28 -0.24 -0.04 2.97 2.93 1omnA14 CYS 26 HB3 -0.04 -0.03 -0.13 -0.04 2.97 2.72