============================================================================= 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 -3.008 -3.532 -5.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnnA16 CYS 1 HA 0.01 0.02 0.08 -0.75 4.58 3.94 1cnnA16 CYS 1 HB2 0.02 -0.10 -0.49 -0.04 2.97 2.35 1cnnA16 CYS 1 HB3 0.02 0.06 -0.13 -0.04 2.97 2.87 1cnnA16 LYS 2 H 0.02 0.59 0.20 -0.55 8.42 8.67 1cnnA16 LYS 2 HA 0.01 0.05 0.60 -0.75 4.32 4.22 1cnnA16 LYS 2 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 1cnnA16 LYS 2 HB3 0.01 -0.05 -0.24 -0.04 1.79 1.47 1cnnA16 LYS 2 HG2 0.00 0.22 -0.21 -0.04 1.46 1.43 1cnnA16 LYS 2 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 1cnnA16 LYS 2 HD2 0.01 0.11 0.05 -0.04 1.69 1.81 1cnnA16 LYS 2 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1cnnA16 LYS 2 HE2 0.01 0.05 -0.79 -0.04 2.99 2.22 1cnnA16 LYS 2 HE3 0.01 0.04 -0.17 -0.04 2.99 2.83 1cnnA16 GLY 3 H 0.01 0.17 0.17 -0.55 8.43 8.23 1cnnA16 GLY 3 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1cnnA16 GLY 3 HA3 0.01 0.11 0.33 -0.51 4.01 3.94 1cnnA16 LYS 4 H 0.01 0.15 0.16 -0.55 8.42 8.18 1cnnA16 LYS 4 HA 0.01 -0.12 0.53 -0.75 4.32 3.99 1cnnA16 LYS 4 HB2 0.01 -0.01 0.17 -0.04 1.87 2.00 1cnnA16 LYS 4 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 1cnnA16 LYS 4 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 1cnnA16 LYS 4 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 1cnnA16 LYS 4 HD2 0.01 0.13 -0.36 -0.04 1.69 1.42 1cnnA16 LYS 4 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1cnnA16 LYS 4 HE2 0.01 -0.03 -0.13 -0.04 2.99 2.79 1cnnA16 LYS 4 HE3 0.01 0.02 -0.12 -0.04 2.99 2.85 1cnnA16 GLY 5 H 0.01 -0.05 0.27 -0.55 8.43 8.12 1cnnA16 GLY 5 HA2 0.01 0.07 0.29 -0.51 4.01 3.86 1cnnA16 GLY 5 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 1cnnA16 ALA 6 H 0.01 0.31 -0.20 -0.55 8.40 7.97 1cnnA16 ALA 6 HA 0.00 0.21 0.66 -0.75 4.34 4.46 1cnnA16 ALA 6 HB3 0.01 0.03 -0.07 -0.04 1.41 1.33 1cnnA16 PRO 7 HA -0.00 0.35 0.40 -0.51 4.44 4.68 1cnnA16 PRO 7 HB2 -0.00 0.01 0.16 -0.04 2.28 2.40 1cnnA16 PRO 7 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 1cnnA16 PRO 7 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 1cnnA16 PRO 7 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 1cnnA16 PRO 7 HD2 0.00 0.05 0.15 -0.04 3.68 3.85 1cnnA16 PRO 7 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 1cnnA16 CYS 8 H -0.00 0.28 0.16 -0.55 8.50 8.39 1cnnA16 CYS 8 HA -0.01 0.18 0.60 -0.75 4.58 4.60 1cnnA16 CYS 8 HB2 0.00 -0.30 -0.12 -0.04 2.97 2.51 1cnnA16 CYS 8 HB3 0.01 0.09 -0.26 -0.04 2.97 2.77 1cnnA16 ARG 9 H -0.03 0.03 0.04 -0.55 8.46 7.94 1cnnA16 ARG 9 HA -0.07 0.19 0.72 -0.75 4.34 4.43 1cnnA16 ARG 9 HB2 -0.06 -0.04 0.09 -0.04 1.90 1.85 1cnnA16 ARG 9 HB3 -0.07 -0.01 0.03 -0.04 1.80 1.71 1cnnA16 ARG 9 HG2 -0.03 0.13 -0.10 -0.04 1.67 1.63 1cnnA16 ARG 9 HG3 -0.03 0.01 -0.46 -0.04 1.67 1.15 1cnnA16 ARG 9 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.10 1cnnA16 ARG 9 HD3 -0.02 0.07 -0.06 -0.04 3.22 3.17 1cnnA16 LYS 10 H -0.13 0.32 0.08 -0.55 8.42 8.13 1cnnA16 LYS 10 HA -0.62 0.04 0.44 -0.75 4.32 3.43 1cnnA16 LYS 10 HB2 -0.17 0.01 0.04 -0.04 1.87 1.70 1cnnA16 LYS 10 HB3 -0.31 0.08 0.03 -0.04 1.79 1.55 1cnnA16 LYS 10 HG2 -0.05 0.03 0.00 -0.04 1.46 1.40 1cnnA16 LYS 10 HG3 -0.06 0.13 0.03 -0.04 1.46 1.52 1cnnA16 LYS 10 HD2 -0.07 -0.16 -0.07 -0.04 1.69 1.34 1cnnA16 LYS 10 HD3 -0.07 0.00 0.04 -0.04 1.68 1.61 1cnnA16 LYS 10 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.80 1cnnA16 LYS 10 HE3 -0.01 0.17 -0.55 -0.04 2.99 2.56 1cnnA16 THR 11 H -0.18 0.02 -0.30 -0.55 8.28 7.27 1cnnA16 THR 11 HA -0.12 0.07 0.30 -0.75 4.39 3.89 1cnnA16 THR 11 HB -0.08 -0.04 -0.06 -0.04 4.32 4.09 1cnnA16 THR 11 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.10 1cnnA16 MET 12 H -0.19 0.09 -0.53 -0.55 8.47 7.29 1cnnA16 MET 12 HA 0.02 0.18 0.63 -0.75 4.52 4.60 1cnnA16 MET 12 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 1cnnA16 MET 12 HB3 -0.01 0.03 -0.19 -0.04 2.03 1.82 1cnnA16 MET 12 HG2 -0.05 -0.14 -0.15 -0.04 2.63 2.25 1cnnA16 MET 12 HG3 -0.01 0.01 -0.38 -0.04 2.56 2.15 1cnnA16 MET 12 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.95 1cnnA16 TYR 13 H -0.42 0.10 -0.06 -0.55 8.29 7.35 1cnnA16 TYR 13 HA 0.00 -0.15 0.32 -0.75 4.56 3.98 1cnnA16 TYR 13 HB2 0.00 0.20 0.02 -0.04 3.06 3.24 1cnnA16 TYR 13 HB3 0.00 -0.05 0.13 -0.04 2.98 3.02 1cnnA16 TYR 13 HD2 0.00 -0.14 -0.12 -0.04 7.15 6.86 1cnnA16 TYR 13 HE2 0.00 -0.05 0.04 -0.04 6.85 6.80 1cnnA16 ASP 14 H -0.01 0.14 0.04 -0.55 8.40 8.02 1cnnA16 ASP 14 HA 0.03 0.25 0.38 -0.75 4.63 4.54 1cnnA16 ASP 14 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 1cnnA16 ASP 14 HB3 -0.01 -0.40 0.16 -0.04 2.70 2.41 1cnnA16 CYS 15 H 0.08 0.08 -1.08 -0.55 8.50 7.03 1cnnA16 CYS 15 HA 0.03 0.33 0.80 -0.75 4.58 4.99 1cnnA16 CYS 15 HB2 0.07 -0.11 -0.20 -0.04 2.97 2.69 1cnnA16 CYS 15 HB3 0.04 -0.07 -0.03 -0.04 2.97 2.86 1cnnA16 CYS 16 H 0.02 0.69 0.08 -0.55 8.50 8.75 1cnnA16 CYS 16 HA 0.02 0.18 0.38 -0.75 4.58 4.41 1cnnA16 CYS 16 HB2 0.01 -0.12 -0.03 -0.04 2.97 2.79 1cnnA16 CYS 16 HB3 0.01 0.03 -0.04 -0.04 2.97 2.93 1cnnA16 SER 17 H 0.02 0.04 -0.15 -0.55 8.46 7.82 1cnnA16 SER 17 HA 0.00 0.17 0.44 -0.75 4.49 4.35 1cnnA16 SER 17 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 1cnnA16 SER 17 HB3 0.02 -0.09 0.02 -0.04 3.93 3.84 1cnnA16 GLY 18 H 0.03 -0.02 -0.82 -0.55 8.43 7.08 1cnnA16 GLY 18 HA2 0.06 0.16 0.22 -0.51 4.01 3.95 1cnnA16 GLY 18 HA3 -0.02 0.16 0.36 -0.51 4.01 4.00 1cnnA16 SER 19 H 0.04 -0.03 -0.72 -0.55 8.46 7.20 1cnnA16 SER 19 HA 0.07 0.20 0.79 -0.75 4.49 4.80 1cnnA16 SER 19 HB2 0.02 0.00 -0.04 -0.04 3.95 3.90 1cnnA16 SER 19 HB3 -0.01 0.13 -0.11 -0.04 3.93 3.90 1cnnA16 CYS 20 H 0.29 0.27 -0.03 -0.55 8.50 8.48 1cnnA16 CYS 20 HA 0.06 0.05 0.70 -0.75 4.58 4.63 1cnnA16 CYS 20 HB2 0.06 -0.11 -0.22 -0.04 2.97 2.67 1cnnA16 CYS 20 HB3 0.02 0.00 -0.03 -0.04 2.97 2.91 1cnnA16 GLY 21 H 0.03 0.41 0.35 -0.55 8.43 8.68 1cnnA16 GLY 21 HA2 0.03 0.04 0.43 -0.51 4.01 3.99 1cnnA16 GLY 21 HA3 0.02 0.07 0.35 -0.51 4.01 3.93 1cnnA16 ARG 22 H 0.01 0.18 0.18 -0.55 8.46 8.29 1cnnA16 ARG 22 HA 0.00 0.11 0.39 -0.75 4.34 4.09 1cnnA16 ARG 22 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1cnnA16 ARG 22 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 1cnnA16 ARG 22 HG2 0.01 0.04 0.08 -0.04 1.67 1.76 1cnnA16 ARG 22 HG3 0.02 -0.03 0.13 -0.04 1.67 1.75 1cnnA16 ARG 22 HD2 0.01 -0.00 0.04 -0.04 3.22 3.22 1cnnA16 ARG 22 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1cnnA16 ARG 23 H 0.01 0.03 -0.39 -0.55 8.46 7.55 1cnnA16 ARG 23 HA -0.00 0.16 0.47 -0.75 4.34 4.22 1cnnA16 ARG 23 HB2 0.00 0.06 0.11 -0.04 1.90 2.03 1cnnA16 ARG 23 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1cnnA16 ARG 23 HG2 0.00 0.02 -0.24 -0.04 1.67 1.41 1cnnA16 ARG 23 HG3 0.00 0.05 -0.05 -0.04 1.67 1.64 1cnnA16 ARG 23 HD2 0.01 -0.10 -0.25 -0.04 3.22 2.85 1cnnA16 ARG 23 HD3 0.01 0.11 -0.07 -0.04 3.22 3.23 1cnnA16 GLY 24 H -0.00 0.26 -0.78 -0.55 8.43 7.37 1cnnA16 GLY 24 HA2 -0.01 0.02 0.19 -0.51 4.01 3.70 1cnnA16 GLY 24 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 1cnnA16 LYS 25 H 0.00 0.00 -0.32 -0.55 8.42 7.55 1cnnA16 LYS 25 HA 0.00 0.26 0.52 -0.75 4.32 4.35 1cnnA16 LYS 25 HB2 0.01 -0.08 -0.13 -0.04 1.87 1.63 1cnnA16 LYS 25 HB3 0.01 0.01 -0.15 -0.04 1.79 1.61 1cnnA16 LYS 25 HG2 0.00 0.06 -0.47 -0.04 1.46 1.01 1cnnA16 LYS 25 HG3 0.00 -0.00 -0.12 -0.04 1.46 1.30 1cnnA16 LYS 25 HD2 0.00 0.26 -0.12 -0.04 1.69 1.79 1cnnA16 LYS 25 HD3 0.00 0.07 -0.37 -0.04 1.68 1.34 1cnnA16 LYS 25 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 1cnnA16 LYS 25 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1cnnA16 CYS 26 H 0.01 0.28 -0.03 -0.55 8.50 8.22 1cnnA16 CYS 26 HA 0.03 0.13 0.49 -0.75 4.58 4.47 1cnnA16 CYS 26 HB2 0.02 -0.10 0.36 -0.04 2.97 3.21 1cnnA16 CYS 26 HB3 0.02 -0.04 0.06 -0.04 2.97 2.98