============================================================================= 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 -2.564 -3.519 -4.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnnA13 CYS 1 HA 0.02 0.11 0.09 -0.75 4.58 4.04 1cnnA13 CYS 1 HB2 0.02 -0.15 -0.54 -0.04 2.97 2.25 1cnnA13 CYS 1 HB3 0.02 0.07 -0.14 -0.04 2.97 2.88 1cnnA13 LYS 2 H 0.02 0.40 0.31 -0.55 8.42 8.59 1cnnA13 LYS 2 HA 0.01 0.16 0.90 -0.75 4.32 4.63 1cnnA13 LYS 2 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.80 1cnnA13 LYS 2 HB3 0.01 0.00 -0.02 -0.04 1.79 1.75 1cnnA13 LYS 2 HG2 0.01 0.11 -0.21 -0.04 1.46 1.32 1cnnA13 LYS 2 HG3 0.01 0.07 -0.18 -0.04 1.46 1.32 1cnnA13 LYS 2 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1cnnA13 LYS 2 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1cnnA13 LYS 2 HE2 0.00 0.02 -0.21 -0.04 2.99 2.76 1cnnA13 LYS 2 HE3 0.01 -0.15 -0.51 -0.04 2.99 2.30 1cnnA13 GLY 3 H 0.01 0.22 0.15 -0.55 8.43 8.27 1cnnA13 GLY 3 HA2 0.01 -0.04 0.41 -0.51 4.01 3.87 1cnnA13 GLY 3 HA3 0.01 0.13 0.35 -0.51 4.01 3.98 1cnnA13 LYS 4 H 0.01 0.11 0.16 -0.55 8.42 8.15 1cnnA13 LYS 4 HA 0.01 -0.19 0.42 -0.75 4.32 3.81 1cnnA13 LYS 4 HB2 0.01 0.10 0.06 -0.04 1.87 1.99 1cnnA13 LYS 4 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1cnnA13 LYS 4 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 1cnnA13 LYS 4 HG3 0.01 0.05 0.02 -0.04 1.46 1.49 1cnnA13 LYS 4 HD2 0.01 0.00 0.10 -0.04 1.69 1.76 1cnnA13 LYS 4 HD3 0.01 -0.14 0.05 -0.04 1.68 1.56 1cnnA13 LYS 4 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 1cnnA13 LYS 4 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 1cnnA13 GLY 5 H 0.01 0.18 0.19 -0.55 8.43 8.27 1cnnA13 GLY 5 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1cnnA13 GLY 5 HA3 0.01 0.12 0.43 -0.51 4.01 4.05 1cnnA13 ALA 6 H 0.01 0.21 -0.40 -0.55 8.40 7.67 1cnnA13 ALA 6 HA 0.00 0.17 0.52 -0.75 4.34 4.28 1cnnA13 ALA 6 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 1cnnA13 PRO 7 HA -0.00 0.25 0.43 -0.51 4.44 4.61 1cnnA13 PRO 7 HB2 -0.00 0.01 0.21 -0.04 2.28 2.46 1cnnA13 PRO 7 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 1cnnA13 PRO 7 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 1cnnA13 PRO 7 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 1cnnA13 PRO 7 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1cnnA13 PRO 7 HD3 0.00 0.17 0.25 -0.04 3.65 4.03 1cnnA13 CYS 8 H 0.00 0.30 0.36 -0.55 8.50 8.61 1cnnA13 CYS 8 HA -0.00 0.16 0.48 -0.75 4.58 4.45 1cnnA13 CYS 8 HB2 0.00 -0.35 -0.14 -0.04 2.97 2.44 1cnnA13 CYS 8 HB3 0.01 0.08 -0.27 -0.04 2.97 2.75 1cnnA13 ARG 9 H -0.03 0.04 -0.03 -0.55 8.46 7.89 1cnnA13 ARG 9 HA -0.06 0.21 0.74 -0.75 4.34 4.48 1cnnA13 ARG 9 HB2 -0.05 -0.03 0.15 -0.04 1.90 1.92 1cnnA13 ARG 9 HB3 -0.06 -0.00 0.07 -0.04 1.80 1.77 1cnnA13 ARG 9 HG2 -0.03 0.13 -0.09 -0.04 1.67 1.63 1cnnA13 ARG 9 HG3 -0.02 0.01 -0.44 -0.04 1.67 1.18 1cnnA13 ARG 9 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 1cnnA13 ARG 9 HD3 -0.02 0.07 -0.05 -0.04 3.22 3.18 1cnnA13 LYS 10 H -0.11 0.36 0.00 -0.55 8.42 8.12 1cnnA13 LYS 10 HA -0.43 -0.04 0.45 -0.75 4.32 3.56 1cnnA13 LYS 10 HB2 -0.23 0.08 0.06 -0.04 1.87 1.74 1cnnA13 LYS 10 HB3 -0.08 0.22 -0.07 -0.04 1.79 1.82 1cnnA13 LYS 10 HG2 -0.17 0.03 -0.23 -0.04 1.46 1.04 1cnnA13 LYS 10 HG3 -0.06 0.02 -0.08 -0.04 1.46 1.29 1cnnA13 LYS 10 HD2 -0.06 0.11 0.04 -0.04 1.69 1.74 1cnnA13 LYS 10 HD3 -0.11 -0.32 0.09 -0.04 1.68 1.30 1cnnA13 LYS 10 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 1cnnA13 LYS 10 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 1cnnA13 THR 11 H -0.20 -0.01 -0.60 -0.55 8.28 6.92 1cnnA13 THR 11 HA -0.17 0.08 0.31 -0.75 4.39 3.85 1cnnA13 THR 11 HB -0.10 -0.04 -0.02 -0.04 4.32 4.12 1cnnA13 THR 11 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 1cnnA13 MET 12 H -0.19 0.18 -0.32 -0.55 8.47 7.59 1cnnA13 MET 12 HA -0.01 0.20 0.69 -0.75 4.52 4.65 1cnnA13 MET 12 HB2 0.01 0.04 0.08 -0.04 2.15 2.23 1cnnA13 MET 12 HB3 -0.02 -0.00 -0.12 -0.04 2.03 1.85 1cnnA13 MET 12 HG2 -0.06 -0.11 -0.05 -0.04 2.63 2.38 1cnnA13 MET 12 HG3 -0.02 0.01 -0.34 -0.04 2.56 2.17 1cnnA13 MET 12 HE3 0.01 0.01 -0.07 -0.04 2.10 2.00 1cnnA13 TYR 13 H -0.45 0.03 -0.26 -0.55 8.29 7.05 1cnnA13 TYR 13 HA 0.00 -0.17 0.33 -0.75 4.56 3.96 1cnnA13 TYR 13 HB2 0.00 0.19 0.01 -0.04 3.06 3.23 1cnnA13 TYR 13 HB3 0.00 -0.10 0.19 -0.04 2.98 3.03 1cnnA13 TYR 13 HD2 0.00 -0.23 -0.10 -0.04 7.15 6.78 1cnnA13 TYR 13 HE2 0.00 -0.03 0.01 -0.04 6.85 6.79 1cnnA13 ASP 14 H -0.00 0.14 -0.04 -0.55 8.40 7.95 1cnnA13 ASP 14 HA 0.03 0.26 0.40 -0.75 4.63 4.57 1cnnA13 ASP 14 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 1cnnA13 ASP 14 HB3 -0.01 -0.47 0.13 -0.04 2.70 2.32 1cnnA13 CYS 15 H 0.08 0.06 -0.90 -0.55 8.50 7.19 1cnnA13 CYS 15 HA 0.03 0.19 0.91 -0.75 4.58 4.95 1cnnA13 CYS 15 HB2 0.07 -0.15 -0.10 -0.04 2.97 2.75 1cnnA13 CYS 15 HB3 0.04 -0.01 0.02 -0.04 2.97 2.98 1cnnA13 CYS 16 H 0.02 0.41 -0.10 -0.55 8.50 8.29 1cnnA13 CYS 16 HA 0.02 0.21 0.35 -0.75 4.58 4.40 1cnnA13 CYS 16 HB2 0.01 -0.11 -0.11 -0.04 2.97 2.72 1cnnA13 CYS 16 HB3 0.01 0.07 -0.05 -0.04 2.97 2.95 1cnnA13 SER 17 H 0.02 0.02 -0.22 -0.55 8.46 7.73 1cnnA13 SER 17 HA 0.00 0.18 0.42 -0.75 4.49 4.33 1cnnA13 SER 17 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1cnnA13 SER 17 HB3 0.02 -0.13 -0.05 -0.04 3.93 3.73 1cnnA13 GLY 18 H 0.03 -0.02 -0.69 -0.55 8.43 7.21 1cnnA13 GLY 18 HA2 0.06 0.14 0.27 -0.51 4.01 3.98 1cnnA13 GLY 18 HA3 -0.04 0.19 0.38 -0.51 4.01 4.03 1cnnA13 SER 19 H 0.02 -0.06 -0.86 -0.55 8.46 7.02 1cnnA13 SER 19 HA -0.01 0.27 0.68 -0.75 4.49 4.68 1cnnA13 SER 19 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1cnnA13 SER 19 HB3 -0.02 0.12 -0.06 -0.04 3.93 3.93 1cnnA13 CYS 20 H 0.31 0.24 -0.45 -0.55 8.50 8.06 1cnnA13 CYS 20 HA 0.07 -0.11 0.48 -0.75 4.58 4.27 1cnnA13 CYS 20 HB2 0.09 -0.12 -0.13 -0.04 2.97 2.77 1cnnA13 CYS 20 HB3 0.11 0.01 0.02 -0.04 2.97 3.06 1cnnA13 GLY 21 H 0.04 0.26 0.40 -0.55 8.43 8.59 1cnnA13 GLY 21 HA2 0.04 0.10 0.40 -0.51 4.01 4.04 1cnnA13 GLY 21 HA3 0.02 0.00 0.39 -0.51 4.01 3.92 1cnnA13 ARG 22 H 0.02 0.19 0.19 -0.55 8.46 8.31 1cnnA13 ARG 22 HA -0.00 0.14 0.48 -0.75 4.34 4.20 1cnnA13 ARG 22 HB2 0.00 0.05 0.11 -0.04 1.90 2.02 1cnnA13 ARG 22 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 1cnnA13 ARG 22 HG2 0.01 -0.08 0.12 -0.04 1.67 1.68 1cnnA13 ARG 22 HG3 0.01 0.05 -0.17 -0.04 1.67 1.52 1cnnA13 ARG 22 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1cnnA13 ARG 22 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1cnnA13 ARG 23 H 0.01 0.01 -0.28 -0.55 8.46 7.64 1cnnA13 ARG 23 HA -0.00 0.17 0.47 -0.75 4.34 4.22 1cnnA13 ARG 23 HB2 0.00 -0.00 0.06 -0.04 1.90 1.92 1cnnA13 ARG 23 HB3 0.00 -0.06 -0.02 -0.04 1.80 1.69 1cnnA13 ARG 23 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 1cnnA13 ARG 23 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1cnnA13 ARG 23 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 1cnnA13 ARG 23 HD3 0.00 0.03 -0.01 -0.04 3.22 3.21 1cnnA13 GLY 24 H -0.00 0.18 -0.74 -0.55 8.43 7.32 1cnnA13 GLY 24 HA2 -0.02 -0.04 0.15 -0.51 4.01 3.59 1cnnA13 GLY 24 HA3 -0.01 0.15 0.48 -0.51 4.01 4.12 1cnnA13 LYS 25 H 0.00 -0.08 -0.30 -0.55 8.42 7.48 1cnnA13 LYS 25 HA 0.00 0.32 0.54 -0.75 4.32 4.43 1cnnA13 LYS 25 HB2 0.01 -0.08 -0.11 -0.04 1.87 1.64 1cnnA13 LYS 25 HB3 0.01 0.01 -0.10 -0.04 1.79 1.67 1cnnA13 LYS 25 HG2 0.00 0.00 -0.45 -0.04 1.46 0.97 1cnnA13 LYS 25 HG3 0.00 -0.00 -0.12 -0.04 1.46 1.30 1cnnA13 LYS 25 HD2 0.00 0.21 -0.14 -0.04 1.69 1.72 1cnnA13 LYS 25 HD3 0.00 0.07 -0.39 -0.04 1.68 1.32 1cnnA13 LYS 25 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.84 1cnnA13 LYS 25 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1cnnA13 CYS 26 H 0.01 0.26 -0.09 -0.55 8.50 8.14 1cnnA13 CYS 26 HA 0.03 0.08 0.33 -0.75 4.58 4.27 1cnnA13 CYS 26 HB2 0.02 -0.16 0.14 -0.04 2.97 2.93 1cnnA13 CYS 26 HB3 0.02 -0.06 -0.13 -0.04 2.97 2.76