============================================================================= 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 -2.736 -3.518 -5.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnnA12 CYS 1 HA 0.01 0.08 0.03 -0.75 4.58 3.95 1cnnA12 CYS 1 HB2 0.02 -0.16 -0.50 -0.04 2.97 2.28 1cnnA12 CYS 1 HB3 0.02 0.07 -0.14 -0.04 2.97 2.87 1cnnA12 LYS 2 H 0.02 0.22 0.23 -0.55 8.42 8.33 1cnnA12 LYS 2 HA 0.01 0.16 0.88 -0.75 4.32 4.61 1cnnA12 LYS 2 HB2 0.01 -0.13 -0.05 -0.04 1.87 1.66 1cnnA12 LYS 2 HB3 0.01 -0.03 -0.22 -0.04 1.79 1.50 1cnnA12 LYS 2 HG2 0.01 0.14 -0.15 -0.04 1.46 1.41 1cnnA12 LYS 2 HG3 0.00 0.07 -0.24 -0.04 1.46 1.25 1cnnA12 LYS 2 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.51 1cnnA12 LYS 2 HD3 0.01 0.16 -0.16 -0.04 1.68 1.64 1cnnA12 LYS 2 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 1cnnA12 LYS 2 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1cnnA12 GLY 3 H 0.01 0.23 0.11 -0.55 8.43 8.24 1cnnA12 GLY 3 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 1cnnA12 GLY 3 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 1cnnA12 LYS 4 H 0.01 0.12 0.17 -0.55 8.42 8.17 1cnnA12 LYS 4 HA 0.01 -0.13 0.48 -0.75 4.32 3.92 1cnnA12 LYS 4 HB2 0.01 0.08 0.07 -0.04 1.87 1.98 1cnnA12 LYS 4 HB3 0.01 0.00 0.18 -0.04 1.79 1.94 1cnnA12 LYS 4 HG2 0.01 -0.06 0.14 -0.04 1.46 1.50 1cnnA12 LYS 4 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 1cnnA12 LYS 4 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1cnnA12 LYS 4 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 1cnnA12 LYS 4 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 1cnnA12 LYS 4 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1cnnA12 GLY 5 H 0.01 0.03 0.24 -0.55 8.43 8.17 1cnnA12 GLY 5 HA2 0.01 0.05 0.33 -0.51 4.01 3.88 1cnnA12 GLY 5 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 1cnnA12 ALA 6 H 0.01 0.28 -0.47 -0.55 8.40 7.68 1cnnA12 ALA 6 HA 0.00 0.16 0.53 -0.75 4.34 4.28 1cnnA12 ALA 6 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1cnnA12 PRO 7 HA -0.00 0.25 0.41 -0.51 4.44 4.59 1cnnA12 PRO 7 HB2 -0.00 0.02 0.17 -0.04 2.28 2.42 1cnnA12 PRO 7 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1cnnA12 PRO 7 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 1cnnA12 PRO 7 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 1cnnA12 PRO 7 HD2 0.00 0.06 0.14 -0.04 3.68 3.84 1cnnA12 PRO 7 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 1cnnA12 CYS 8 H -0.00 0.33 0.31 -0.55 8.50 8.59 1cnnA12 CYS 8 HA -0.00 0.18 0.59 -0.75 4.58 4.59 1cnnA12 CYS 8 HB2 0.00 -0.30 -0.22 -0.04 2.97 2.41 1cnnA12 CYS 8 HB3 0.01 0.08 -0.32 -0.04 2.97 2.71 1cnnA12 ARG 9 H -0.03 0.09 -0.04 -0.55 8.46 7.93 1cnnA12 ARG 9 HA -0.06 0.21 0.74 -0.75 4.34 4.48 1cnnA12 ARG 9 HB2 -0.03 0.17 -0.13 -0.04 1.90 1.86 1cnnA12 ARG 9 HB3 -0.05 -0.03 0.15 -0.04 1.80 1.84 1cnnA12 ARG 9 HG2 -0.08 -0.24 -0.04 -0.04 1.67 1.27 1cnnA12 ARG 9 HG3 -0.05 0.11 0.05 -0.04 1.67 1.74 1cnnA12 ARG 9 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.11 1cnnA12 ARG 9 HD3 -0.04 0.04 -0.01 -0.04 3.22 3.17 1cnnA12 LYS 10 H -0.11 0.35 0.00 -0.55 8.42 8.12 1cnnA12 LYS 10 HA -0.40 -0.03 0.40 -0.75 4.32 3.55 1cnnA12 LYS 10 HB2 -0.26 0.05 0.12 -0.04 1.87 1.74 1cnnA12 LYS 10 HB3 -0.09 0.19 0.05 -0.04 1.79 1.90 1cnnA12 LYS 10 HG2 -0.18 0.03 -0.24 -0.04 1.46 1.03 1cnnA12 LYS 10 HG3 -0.07 0.04 -0.06 -0.04 1.46 1.32 1cnnA12 LYS 10 HD2 -0.06 0.14 0.04 -0.04 1.69 1.77 1cnnA12 LYS 10 HD3 -0.11 -0.32 0.07 -0.04 1.68 1.29 1cnnA12 LYS 10 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.86 1cnnA12 LYS 10 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1cnnA12 THR 11 H -0.19 0.00 -0.60 -0.55 8.28 6.94 1cnnA12 THR 11 HA -0.17 0.08 0.32 -0.75 4.39 3.86 1cnnA12 THR 11 HB -0.09 -0.03 -0.00 -0.04 4.32 4.15 1cnnA12 THR 11 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 1cnnA12 MET 12 H -0.17 0.18 -0.26 -0.55 8.47 7.67 1cnnA12 MET 12 HA 0.00 0.21 0.73 -0.75 4.52 4.70 1cnnA12 MET 12 HB2 0.02 0.04 0.06 -0.04 2.15 2.22 1cnnA12 MET 12 HB3 -0.02 -0.01 -0.09 -0.04 2.03 1.86 1cnnA12 MET 12 HG2 -0.05 -0.09 -0.03 -0.04 2.63 2.42 1cnnA12 MET 12 HG3 -0.01 0.01 -0.38 -0.04 2.56 2.14 1cnnA12 MET 12 HE3 0.01 0.00 -0.08 -0.04 2.10 1.99 1cnnA12 TYR 13 H -0.42 0.02 -0.32 -0.55 8.29 7.03 1cnnA12 TYR 13 HA 0.00 -0.16 0.23 -0.75 4.56 3.88 1cnnA12 TYR 13 HB2 0.00 0.19 0.00 -0.04 3.06 3.21 1cnnA12 TYR 13 HB3 0.00 0.01 0.09 -0.04 2.98 3.03 1cnnA12 TYR 13 HD2 0.00 -0.13 -0.13 -0.04 7.15 6.86 1cnnA12 TYR 13 HE2 0.00 -0.07 0.04 -0.04 6.85 6.78 1cnnA12 ASP 14 H -0.01 0.16 -0.11 -0.55 8.40 7.89 1cnnA12 ASP 14 HA 0.03 0.25 0.35 -0.75 4.63 4.51 1cnnA12 ASP 14 HB2 -0.01 0.07 0.04 -0.04 2.71 2.77 1cnnA12 ASP 14 HB3 -0.01 -0.51 0.11 -0.04 2.70 2.26 1cnnA12 CYS 15 H 0.08 0.08 -1.06 -0.55 8.50 7.05 1cnnA12 CYS 15 HA 0.03 0.17 0.86 -0.75 4.58 4.89 1cnnA12 CYS 15 HB2 0.07 -0.10 -0.22 -0.04 2.97 2.68 1cnnA12 CYS 15 HB3 0.04 -0.06 0.04 -0.04 2.97 2.94 1cnnA12 CYS 16 H 0.02 0.56 -0.01 -0.55 8.50 8.53 1cnnA12 CYS 16 HA 0.02 0.21 0.39 -0.75 4.58 4.44 1cnnA12 CYS 16 HB2 0.01 -0.11 -0.07 -0.04 2.97 2.77 1cnnA12 CYS 16 HB3 0.01 0.06 -0.04 -0.04 2.97 2.96 1cnnA12 SER 17 H 0.02 0.06 -0.12 -0.55 8.46 7.87 1cnnA12 SER 17 HA 0.01 0.15 0.43 -0.75 4.49 4.33 1cnnA12 SER 17 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1cnnA12 SER 17 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1cnnA12 GLY 18 H 0.03 0.01 -0.85 -0.55 8.43 7.08 1cnnA12 GLY 18 HA2 0.05 0.19 0.22 -0.51 4.01 3.97 1cnnA12 GLY 18 HA3 -0.02 0.14 0.40 -0.51 4.01 4.02 1cnnA12 SER 19 H 0.04 -0.04 -0.73 -0.55 8.46 7.18 1cnnA12 SER 19 HA 0.10 0.20 0.81 -0.75 4.49 4.84 1cnnA12 SER 19 HB2 0.03 -0.00 -0.06 -0.04 3.95 3.87 1cnnA12 SER 19 HB3 -0.01 0.12 -0.11 -0.04 3.93 3.89 1cnnA12 CYS 20 H 0.26 0.31 0.08 -0.55 8.50 8.60 1cnnA12 CYS 20 HA 0.05 0.14 0.93 -0.75 4.58 4.94 1cnnA12 CYS 20 HB2 0.07 -0.07 -0.35 -0.04 2.97 2.58 1cnnA12 CYS 20 HB3 0.02 -0.06 -0.03 -0.04 2.97 2.87 1cnnA12 GLY 21 H 0.03 0.51 0.25 -0.55 8.43 8.67 1cnnA12 GLY 21 HA2 0.03 0.12 0.43 -0.51 4.01 4.09 1cnnA12 GLY 21 HA3 0.02 0.01 0.40 -0.51 4.01 3.92 1cnnA12 ARG 22 H 0.01 0.19 0.20 -0.55 8.46 8.31 1cnnA12 ARG 22 HA -0.01 0.15 0.52 -0.75 4.34 4.25 1cnnA12 ARG 22 HB2 0.00 0.00 0.08 -0.04 1.90 1.94 1cnnA12 ARG 22 HB3 -0.00 0.06 0.11 -0.04 1.80 1.93 1cnnA12 ARG 22 HG2 0.01 -0.06 0.10 -0.04 1.67 1.68 1cnnA12 ARG 22 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 1cnnA12 ARG 22 HD2 -0.00 0.03 0.04 -0.04 3.22 3.24 1cnnA12 ARG 22 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 1cnnA12 ARG 23 H 0.00 -0.03 -0.25 -0.55 8.46 7.63 1cnnA12 ARG 23 HA -0.00 0.17 0.49 -0.75 4.34 4.24 1cnnA12 ARG 23 HB2 0.00 -0.00 0.06 -0.04 1.90 1.91 1cnnA12 ARG 23 HB3 0.00 -0.08 -0.01 -0.04 1.80 1.67 1cnnA12 ARG 23 HG2 -0.00 0.05 -0.06 -0.04 1.67 1.62 1cnnA12 ARG 23 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 1cnnA12 ARG 23 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1cnnA12 ARG 23 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.12 1cnnA12 GLY 24 H -0.00 0.11 -0.63 -0.55 8.43 7.36 1cnnA12 GLY 24 HA2 -0.02 -0.01 0.16 -0.51 4.01 3.64 1cnnA12 GLY 24 HA3 -0.01 0.17 0.55 -0.51 4.01 4.21 1cnnA12 LYS 25 H 0.00 -0.11 -0.13 -0.55 8.42 7.62 1cnnA12 LYS 25 HA 0.00 0.34 0.59 -0.75 4.32 4.49 1cnnA12 LYS 25 HB2 0.01 -0.10 -0.08 -0.04 1.87 1.66 1cnnA12 LYS 25 HB3 0.01 0.05 -0.06 -0.04 1.79 1.75 1cnnA12 LYS 25 HG2 0.00 -0.08 -0.45 -0.04 1.46 0.89 1cnnA12 LYS 25 HG3 0.00 0.00 -0.11 -0.04 1.46 1.31 1cnnA12 LYS 25 HD2 0.00 0.23 -0.11 -0.04 1.69 1.77 1cnnA12 LYS 25 HD3 0.00 0.08 -0.38 -0.04 1.68 1.34 1cnnA12 LYS 25 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1cnnA12 LYS 25 HE3 -0.00 0.08 -0.15 -0.04 2.99 2.88 1cnnA12 CYS 26 H 0.01 0.28 -0.07 -0.55 8.50 8.18 1cnnA12 CYS 26 HA 0.03 0.20 0.55 -0.75 4.58 4.61 1cnnA12 CYS 26 HB2 0.01 -0.14 0.24 -0.04 2.97 3.05 1cnnA12 CYS 26 HB3 0.02 -0.04 0.03 -0.04 2.97 2.94