============================================================================= 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 -3.731 -3.407 -5.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnnA17 CYS 1 HA 0.02 0.10 0.11 -0.75 4.58 4.05 1cnnA17 CYS 1 HB2 0.02 -0.21 -0.32 -0.04 2.97 2.41 1cnnA17 CYS 1 HB3 0.02 0.08 -0.12 -0.04 2.97 2.90 1cnnA17 LYS 2 H 0.02 0.23 0.31 -0.55 8.42 8.42 1cnnA17 LYS 2 HA 0.01 0.16 0.85 -0.75 4.32 4.58 1cnnA17 LYS 2 HB2 0.01 0.11 -0.13 -0.04 1.87 1.81 1cnnA17 LYS 2 HB3 0.01 -0.22 -0.10 -0.04 1.79 1.44 1cnnA17 LYS 2 HG2 0.00 -0.03 -0.72 -0.04 1.46 0.67 1cnnA17 LYS 2 HG3 0.00 0.06 -0.39 -0.04 1.46 1.10 1cnnA17 LYS 2 HD2 0.00 0.16 -0.23 -0.04 1.69 1.58 1cnnA17 LYS 2 HD3 0.00 -0.09 -0.42 -0.04 1.68 1.13 1cnnA17 LYS 2 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1cnnA17 LYS 2 HE3 0.00 -0.14 0.05 -0.04 2.99 2.86 1cnnA17 GLY 3 H 0.01 0.23 0.09 -0.55 8.43 8.20 1cnnA17 GLY 3 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1cnnA17 GLY 3 HA3 0.01 0.12 0.32 -0.51 4.01 3.95 1cnnA17 LYS 4 H 0.01 0.13 0.16 -0.55 8.42 8.16 1cnnA17 LYS 4 HA 0.01 -0.13 0.47 -0.75 4.32 3.91 1cnnA17 LYS 4 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1cnnA17 LYS 4 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 1cnnA17 LYS 4 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 1cnnA17 LYS 4 HG3 0.01 -0.05 0.12 -0.04 1.46 1.50 1cnnA17 LYS 4 HD2 0.01 0.03 0.04 -0.04 1.69 1.72 1cnnA17 LYS 4 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1cnnA17 LYS 4 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1cnnA17 LYS 4 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1cnnA17 GLY 5 H 0.01 0.01 0.23 -0.55 8.43 8.12 1cnnA17 GLY 5 HA2 0.00 0.11 0.30 -0.51 4.01 3.92 1cnnA17 GLY 5 HA3 0.00 0.08 0.39 -0.51 4.01 3.97 1cnnA17 ALA 6 H 0.00 0.22 -0.54 -0.55 8.40 7.53 1cnnA17 ALA 6 HA 0.00 0.20 0.67 -0.75 4.34 4.46 1cnnA17 ALA 6 HB3 0.00 0.04 -0.09 -0.04 1.41 1.32 1cnnA17 PRO 7 HA -0.01 0.28 0.37 -0.51 4.44 4.58 1cnnA17 PRO 7 HB2 -0.00 0.01 0.18 -0.04 2.28 2.42 1cnnA17 PRO 7 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 1cnnA17 PRO 7 HG2 -0.00 0.02 0.12 -0.04 2.03 2.12 1cnnA17 PRO 7 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 1cnnA17 PRO 7 HD2 -0.00 0.06 0.14 -0.04 3.68 3.84 1cnnA17 PRO 7 HD3 -0.00 0.16 0.23 -0.04 3.65 4.00 1cnnA17 CYS 8 H -0.01 0.25 0.28 -0.55 8.50 8.48 1cnnA17 CYS 8 HA -0.01 0.17 0.60 -0.75 4.58 4.59 1cnnA17 CYS 8 HB2 -0.01 -0.24 -0.20 -0.04 2.97 2.47 1cnnA17 CYS 8 HB3 0.00 0.06 -0.22 -0.04 2.97 2.77 1cnnA17 ARG 9 H -0.02 0.14 -0.03 -0.55 8.46 8.00 1cnnA17 ARG 9 HA -0.04 0.21 0.77 -0.75 4.34 4.52 1cnnA17 ARG 9 HB2 -0.02 0.01 0.15 -0.04 1.90 1.99 1cnnA17 ARG 9 HB3 -0.03 0.00 0.06 -0.04 1.80 1.79 1cnnA17 ARG 9 HG2 -0.02 0.09 -0.11 -0.04 1.67 1.59 1cnnA17 ARG 9 HG3 -0.01 0.02 -0.28 -0.04 1.67 1.35 1cnnA17 ARG 9 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1cnnA17 ARG 9 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.18 1cnnA17 LYS 10 H -0.07 0.38 -0.05 -0.55 8.42 8.12 1cnnA17 LYS 10 HA -0.21 -0.09 0.43 -0.75 4.32 3.70 1cnnA17 LYS 10 HB2 -0.20 0.08 0.07 -0.04 1.87 1.79 1cnnA17 LYS 10 HB3 -0.09 0.14 -0.04 -0.04 1.79 1.76 1cnnA17 LYS 10 HG2 -0.13 0.03 -0.26 -0.04 1.46 1.05 1cnnA17 LYS 10 HG3 -0.08 0.05 -0.10 -0.04 1.46 1.29 1cnnA17 LYS 10 HD2 -0.06 0.12 0.02 -0.04 1.69 1.73 1cnnA17 LYS 10 HD3 -0.08 -0.35 0.08 -0.04 1.68 1.29 1cnnA17 LYS 10 HE2 -0.04 0.04 0.01 -0.04 2.99 2.95 1cnnA17 LYS 10 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 1cnnA17 THR 11 H -0.12 0.03 -0.52 -0.55 8.28 7.12 1cnnA17 THR 11 HA -0.13 0.09 0.31 -0.75 4.39 3.90 1cnnA17 THR 11 HB -0.06 -0.02 -0.05 -0.04 4.32 4.15 1cnnA17 THR 11 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1cnnA17 MET 12 H -0.12 0.22 -0.52 -0.55 8.47 7.50 1cnnA17 MET 12 HA 0.05 0.19 0.65 -0.75 4.52 4.65 1cnnA17 MET 12 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 1cnnA17 MET 12 HB3 0.01 0.02 -0.13 -0.04 2.03 1.88 1cnnA17 MET 12 HG2 0.00 0.02 -0.24 -0.04 2.63 2.36 1cnnA17 MET 12 HG3 0.00 0.01 -0.07 -0.04 2.56 2.47 1cnnA17 MET 12 HE3 -0.01 0.02 -0.08 -0.04 2.10 1.99 1cnnA17 TYR 13 H -0.38 0.30 -0.16 -0.55 8.29 7.50 1cnnA17 TYR 13 HA 0.00 -0.15 0.37 -0.75 4.56 4.02 1cnnA17 TYR 13 HB2 0.00 0.19 -0.03 -0.04 3.06 3.18 1cnnA17 TYR 13 HB3 0.00 -0.03 0.19 -0.04 2.98 3.09 1cnnA17 TYR 13 HD2 0.00 -0.00 -0.12 -0.04 7.15 6.98 1cnnA17 TYR 13 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1cnnA17 ASP 14 H -0.01 0.18 -0.10 -0.55 8.40 7.92 1cnnA17 ASP 14 HA 0.03 0.26 0.40 -0.75 4.63 4.57 1cnnA17 ASP 14 HB2 -0.00 0.12 0.05 -0.04 2.71 2.84 1cnnA17 ASP 14 HB3 -0.01 -0.45 0.06 -0.04 2.70 2.26 1cnnA17 CYS 15 H 0.06 -0.02 -0.47 -0.55 8.50 7.52 1cnnA17 CYS 15 HA 0.02 0.23 0.82 -0.75 4.58 4.90 1cnnA17 CYS 15 HB2 0.05 -0.19 -0.00 -0.04 2.97 2.79 1cnnA17 CYS 15 HB3 0.03 -0.03 0.05 -0.04 2.97 2.98 1cnnA17 CYS 16 H 0.02 0.59 0.11 -0.55 8.50 8.67 1cnnA17 CYS 16 HA 0.02 0.20 0.37 -0.75 4.58 4.41 1cnnA17 CYS 16 HB2 0.01 -0.10 -0.03 -0.04 2.97 2.81 1cnnA17 CYS 16 HB3 0.01 0.07 -0.02 -0.04 2.97 2.99 1cnnA17 SER 17 H 0.02 -0.01 -0.20 -0.55 8.46 7.73 1cnnA17 SER 17 HA 0.01 0.20 0.48 -0.75 4.49 4.43 1cnnA17 SER 17 HB2 0.01 0.00 0.04 -0.04 3.95 3.97 1cnnA17 SER 17 HB3 0.02 -0.17 -0.02 -0.04 3.93 3.72 1cnnA17 GLY 18 H 0.05 -0.08 -0.61 -0.55 8.43 7.24 1cnnA17 GLY 18 HA2 0.13 0.01 0.23 -0.51 4.01 3.86 1cnnA17 GLY 18 HA3 0.05 0.19 0.35 -0.51 4.01 4.10 1cnnA17 SER 19 H 0.06 -0.08 -0.45 -0.55 8.46 7.44 1cnnA17 SER 19 HA 0.10 0.27 0.70 -0.75 4.49 4.79 1cnnA17 SER 19 HB2 0.03 0.01 0.08 -0.04 3.95 4.04 1cnnA17 SER 19 HB3 0.04 0.17 -0.16 -0.04 3.93 3.94 1cnnA17 CYS 20 H 0.07 0.18 -0.23 -0.55 8.50 7.97 1cnnA17 CYS 20 HA 0.01 0.03 0.58 -0.75 4.58 4.44 1cnnA17 CYS 20 HB2 -0.00 -0.14 -0.10 -0.04 2.97 2.69 1cnnA17 CYS 20 HB3 -0.07 -0.02 0.08 -0.04 2.97 2.93 1cnnA17 GLY 21 H -0.00 0.41 0.42 -0.55 8.43 8.71 1cnnA17 GLY 21 HA2 -0.00 0.10 0.42 -0.51 4.01 4.02 1cnnA17 GLY 21 HA3 -0.00 0.01 0.39 -0.51 4.01 3.91 1cnnA17 ARG 22 H -0.01 0.19 0.18 -0.55 8.46 8.27 1cnnA17 ARG 22 HA -0.02 0.14 0.47 -0.75 4.34 4.17 1cnnA17 ARG 22 HB2 -0.01 0.05 0.11 -0.04 1.90 2.01 1cnnA17 ARG 22 HB3 -0.01 0.04 0.13 -0.04 1.80 1.91 1cnnA17 ARG 22 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.51 1cnnA17 ARG 22 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 1cnnA17 ARG 22 HD2 -0.00 -0.19 0.16 -0.04 3.22 3.14 1cnnA17 ARG 22 HD3 -0.00 0.06 0.04 -0.04 3.22 3.28 1cnnA17 ARG 23 H -0.01 0.03 -0.28 -0.55 8.46 7.65 1cnnA17 ARG 23 HA -0.01 0.17 0.50 -0.75 4.34 4.24 1cnnA17 ARG 23 HB2 -0.01 0.07 0.09 -0.04 1.90 2.02 1cnnA17 ARG 23 HB3 -0.00 0.01 0.06 -0.04 1.80 1.82 1cnnA17 ARG 23 HG2 -0.01 -0.09 -0.30 -0.04 1.67 1.23 1cnnA17 ARG 23 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.63 1cnnA17 ARG 23 HD2 -0.01 -0.22 -0.02 -0.04 3.22 2.94 1cnnA17 ARG 23 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.23 1cnnA17 GLY 24 H -0.02 0.16 -0.74 -0.55 8.43 7.29 1cnnA17 GLY 24 HA2 -0.02 0.02 0.21 -0.51 4.01 3.71 1cnnA17 GLY 24 HA3 -0.01 0.13 0.51 -0.51 4.01 4.13 1cnnA17 LYS 25 H -0.01 -0.04 -0.21 -0.55 8.42 7.61 1cnnA17 LYS 25 HA -0.00 0.26 0.59 -0.75 4.32 4.41 1cnnA17 LYS 25 HB2 -0.00 -0.08 -0.12 -0.04 1.87 1.63 1cnnA17 LYS 25 HB3 -0.00 0.02 -0.17 -0.04 1.79 1.60 1cnnA17 LYS 25 HG2 -0.00 0.02 -0.50 -0.04 1.46 0.93 1cnnA17 LYS 25 HG3 -0.00 0.01 -0.14 -0.04 1.46 1.29 1cnnA17 LYS 25 HD2 -0.00 0.27 -0.21 -0.04 1.69 1.71 1cnnA17 LYS 25 HD3 -0.00 0.05 -0.39 -0.04 1.68 1.29 1cnnA17 LYS 25 HE2 -0.00 0.05 -0.13 -0.04 2.99 2.87 1cnnA17 LYS 25 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1cnnA17 CYS 26 H 0.00 0.32 -0.05 -0.55 8.50 8.23 1cnnA17 CYS 26 HA 0.01 0.09 0.36 -0.75 4.58 4.29 1cnnA17 CYS 26 HB2 0.01 -0.10 0.29 -0.04 2.97 3.12 1cnnA17 CYS 26 HB3 0.01 -0.08 -0.01 -0.04 2.97 2.85