============================================================================= 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 -4.500 -0.652 6.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA1 CYS 1 HA 0.01 -0.04 0.15 -0.75 4.58 3.94 1omnA1 CYS 1 HB2 0.01 -0.13 -0.04 -0.04 2.97 2.77 1omnA1 CYS 1 HB3 0.02 0.05 0.02 -0.04 2.97 3.01 1omnA1 LYS 2 H 0.01 0.17 0.10 -0.55 8.42 8.14 1omnA1 LYS 2 HA 0.00 0.09 0.32 -0.75 4.32 3.98 1omnA1 LYS 2 HB2 0.00 0.24 0.13 -0.04 1.87 2.20 1omnA1 LYS 2 HB3 -0.00 -0.23 -0.09 -0.04 1.79 1.43 1omnA1 LYS 2 HG2 -0.00 -0.07 -0.08 -0.04 1.46 1.27 1omnA1 LYS 2 HG3 -0.00 0.16 0.12 -0.04 1.46 1.70 1omnA1 LYS 2 HD2 0.00 -0.00 0.06 -0.04 1.69 1.71 1omnA1 LYS 2 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1omnA1 LYS 2 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1omnA1 LYS 2 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 1omnA1 GLY 3 H -0.00 0.22 0.18 -0.55 8.43 8.29 1omnA1 GLY 3 HA2 -0.00 -0.05 -0.25 -0.51 4.01 3.19 1omnA1 GLY 3 HA3 -0.00 0.12 0.62 -0.51 4.01 4.24 1omnA1 LYS 4 H -0.00 0.12 0.11 -0.55 8.42 8.09 1omnA1 LYS 4 HA -0.01 0.04 -0.10 -0.75 4.32 3.50 1omnA1 LYS 4 HB2 -0.00 0.04 0.05 -0.04 1.87 1.92 1omnA1 LYS 4 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1omnA1 LYS 4 HG2 -0.00 0.02 0.10 -0.04 1.46 1.54 1omnA1 LYS 4 HG3 -0.01 0.04 0.03 -0.04 1.46 1.49 1omnA1 LYS 4 HD2 -0.01 -0.14 -0.04 -0.04 1.69 1.47 1omnA1 LYS 4 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 1omnA1 LYS 4 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1omnA1 LYS 4 HE3 -0.01 0.17 -0.01 -0.04 2.99 3.10 1omnA1 GLY 5 H -0.01 0.62 0.04 -0.55 8.43 8.53 1omnA1 GLY 5 HA2 -0.01 -0.04 0.12 -0.51 4.01 3.57 1omnA1 GLY 5 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 1omnA1 ALA 6 H -0.01 0.20 -0.66 -0.55 8.40 7.38 1omnA1 ALA 6 HA -0.00 0.11 0.58 -0.75 4.34 4.28 1omnA1 ALA 6 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1omnA1 PRO 7 HA -0.00 0.11 0.54 -0.51 4.44 4.58 1omnA1 PRO 7 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.31 1omnA1 PRO 7 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1omnA1 PRO 7 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1omnA1 PRO 7 HG3 -0.00 0.07 0.13 -0.04 2.03 2.19 1omnA1 PRO 7 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 1omnA1 PRO 7 HD3 -0.00 0.19 0.24 -0.04 3.65 4.04 1omnA1 CYS 8 H -0.01 0.33 0.19 -0.55 8.50 8.46 1omnA1 CYS 8 HA -0.00 0.15 0.65 -0.75 4.58 4.63 1omnA1 CYS 8 HB2 -0.01 -0.10 -0.15 -0.04 2.97 2.66 1omnA1 CYS 8 HB3 -0.01 0.12 -0.37 -0.04 2.97 2.67 1omnA1 ARG 9 H 0.00 0.19 -0.03 -0.55 8.46 8.07 1omnA1 ARG 9 HA 0.00 0.19 0.40 -0.75 4.34 4.18 1omnA1 ARG 9 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1omnA1 ARG 9 HB3 0.01 0.04 0.06 -0.04 1.80 1.86 1omnA1 ARG 9 HG2 0.01 0.06 -0.22 -0.04 1.67 1.48 1omnA1 ARG 9 HG3 0.01 -0.00 -0.07 -0.04 1.67 1.56 1omnA1 ARG 9 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1omnA1 ARG 9 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1omnA1 LYS 10 H -0.00 0.35 0.11 -0.55 8.42 8.33 1omnA1 LYS 10 HA -0.03 -0.00 0.23 -0.75 4.32 3.76 1omnA1 LYS 10 HB2 -0.00 0.01 0.17 -0.04 1.87 2.00 1omnA1 LYS 10 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1omnA1 LYS 10 HG2 -0.03 0.19 0.09 -0.04 1.46 1.67 1omnA1 LYS 10 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1omnA1 LYS 10 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1omnA1 LYS 10 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1omnA1 LYS 10 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 1omnA1 LYS 10 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1omnA1 THR 11 H 0.01 0.10 0.02 -0.55 8.28 7.86 1omnA1 THR 11 HA 0.05 0.07 0.38 -0.75 4.39 4.14 1omnA1 THR 11 HB 0.05 0.05 0.04 -0.04 4.32 4.41 1omnA1 THR 11 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 1omnA1 MET 12 H 0.04 0.49 -0.18 -0.55 8.47 8.28 1omnA1 MET 12 HA 0.10 0.14 0.39 -0.75 4.52 4.40 1omnA1 MET 12 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1omnA1 MET 12 HB3 0.05 0.03 0.14 -0.04 2.03 2.21 1omnA1 MET 12 HG2 0.02 0.01 0.01 -0.04 2.63 2.63 1omnA1 MET 12 HG3 0.03 0.01 -0.04 -0.04 2.56 2.52 1omnA1 MET 12 HE3 0.02 0.01 -0.03 -0.04 2.10 2.05 1omnA1 TYR 13 H 0.16 0.30 -0.59 -0.55 8.29 7.61 1omnA1 TYR 13 HA 0.00 -0.04 0.30 -0.75 4.56 4.07 1omnA1 TYR 13 HB2 0.00 0.03 -0.27 -0.04 3.06 2.78 1omnA1 TYR 13 HB3 0.00 0.04 0.20 -0.04 2.98 3.18 1omnA1 TYR 13 HD2 0.00 0.10 0.04 -0.04 7.15 7.25 1omnA1 TYR 13 HE2 0.00 -0.00 0.02 -0.04 6.85 6.82 1omnA1 ASP 14 H -0.02 0.08 -0.15 -0.55 8.40 7.77 1omnA1 ASP 14 HA 0.03 0.20 0.12 -0.75 4.63 4.23 1omnA1 ASP 14 HB2 0.01 0.09 -0.09 -0.04 2.71 2.68 1omnA1 ASP 14 HB3 -0.01 -0.11 -0.06 -0.04 2.70 2.48 1omnA1 CYS 15 H -0.03 0.00 -0.22 -0.55 8.50 7.70 1omnA1 CYS 15 HA -0.01 0.09 0.20 -0.75 4.58 4.10 1omnA1 CYS 15 HB2 -0.04 0.40 -0.32 -0.04 2.97 2.97 1omnA1 CYS 15 HB3 -0.02 -0.09 -0.30 -0.04 2.97 2.52 1omnA1 CYS 16 H -0.00 0.08 -0.01 -0.55 8.50 8.02 1omnA1 CYS 16 HA 0.01 0.17 0.31 -0.75 4.58 4.32 1omnA1 CYS 16 HB2 0.00 -0.01 -0.05 -0.04 2.97 2.87 1omnA1 CYS 16 HB3 0.00 -0.06 -0.14 -0.04 2.97 2.73 1omnA1 SER 17 H -0.01 -0.10 -0.32 -0.55 8.46 7.49 1omnA1 SER 17 HA 0.00 0.19 0.69 -0.75 4.49 4.61 1omnA1 SER 17 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 1omnA1 SER 17 HB3 -0.00 0.10 -0.10 -0.04 3.93 3.89 1omnA1 GLY 18 H -0.01 -0.01 0.03 -0.55 8.43 7.90 1omnA1 GLY 18 HA2 -0.02 0.15 0.51 -0.51 4.01 4.14 1omnA1 GLY 18 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.81 1omnA1 SER 19 H -0.04 0.19 0.14 -0.55 8.46 8.20 1omnA1 SER 19 HA -0.09 0.10 0.62 -0.75 4.49 4.37 1omnA1 SER 19 HB2 -0.16 0.04 -0.08 -0.04 3.95 3.71 1omnA1 SER 19 HB3 -0.17 0.21 -0.20 -0.04 3.93 3.73 1omnA1 CYS 20 H -0.09 0.15 0.00 -0.55 8.50 8.02 1omnA1 CYS 20 HA -0.03 0.06 0.29 -0.75 4.58 4.14 1omnA1 CYS 20 HB2 -0.04 -0.09 -0.07 -0.04 2.97 2.72 1omnA1 CYS 20 HB3 -0.05 0.09 0.12 -0.04 2.97 3.08 1omnA1 GLY 21 H -0.03 0.40 0.41 -0.55 8.43 8.66 1omnA1 GLY 21 HA2 -0.04 0.10 -0.03 -0.51 4.01 3.53 1omnA1 GLY 21 HA3 -0.03 0.04 0.32 -0.51 4.01 3.83 1omnA1 ARG 22 H -0.02 0.15 0.14 -0.55 8.46 8.18 1omnA1 ARG 22 HA -0.01 0.09 0.25 -0.75 4.34 3.92 1omnA1 ARG 22 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.95 1omnA1 ARG 22 HB3 -0.01 0.07 0.04 -0.04 1.80 1.86 1omnA1 ARG 22 HG2 -0.01 0.04 0.05 -0.04 1.67 1.71 1omnA1 ARG 22 HG3 -0.01 0.04 0.07 -0.04 1.67 1.73 1omnA1 ARG 22 HD2 -0.01 -0.03 0.11 -0.04 3.22 3.25 1omnA1 ARG 22 HD3 -0.01 0.05 0.05 -0.04 3.22 3.26 1omnA1 ARG 23 H -0.01 0.01 -0.25 -0.55 8.46 7.65 1omnA1 ARG 23 HA -0.01 0.09 0.29 -0.75 4.34 3.96 1omnA1 ARG 23 HB2 -0.01 0.05 0.08 -0.04 1.90 1.99 1omnA1 ARG 23 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 1omnA1 ARG 23 HG2 -0.01 0.02 -0.27 -0.04 1.67 1.37 1omnA1 ARG 23 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.58 1omnA1 ARG 23 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1omnA1 ARG 23 HD3 -0.02 -0.03 -0.14 -0.04 3.22 2.99 1omnA1 GLY 24 H -0.01 0.60 -0.47 -0.55 8.43 8.00 1omnA1 GLY 24 HA2 -0.01 0.01 0.20 -0.51 4.01 3.69 1omnA1 GLY 24 HA3 -0.01 0.05 0.37 -0.51 4.01 3.92 1omnA1 LYS 25 H -0.01 0.22 -0.15 -0.55 8.42 7.92 1omnA1 LYS 25 HA -0.01 0.14 0.41 -0.75 4.32 4.10 1omnA1 LYS 25 HB2 -0.01 -0.09 -0.11 -0.04 1.87 1.62 1omnA1 LYS 25 HB3 -0.01 0.23 -0.22 -0.04 1.79 1.75 1omnA1 LYS 25 HG2 -0.01 0.20 -0.40 -0.04 1.46 1.21 1omnA1 LYS 25 HG3 -0.01 0.02 -0.30 -0.04 1.46 1.13 1omnA1 LYS 25 HD2 -0.00 0.07 -0.04 -0.04 1.69 1.67 1omnA1 LYS 25 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 1omnA1 LYS 25 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1omnA1 LYS 25 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.85 1omnA1 CYS 26 H -0.01 0.85 -0.11 -0.55 8.50 8.68 1omnA1 CYS 26 HA -0.02 0.01 -0.41 -0.75 4.58 3.41 1omnA1 CYS 26 HB2 -0.01 0.21 -0.14 -0.04 2.97 2.99 1omnA1 CYS 26 HB3 -0.01 -0.12 -0.20 -0.04 2.97 2.60