============================================================================= 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 -4.172 -0.879 8.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omnA10 CYS 1 HA 0.01 0.17 0.11 -0.75 4.58 4.10 1omnA10 CYS 1 HB2 0.01 -0.05 -0.08 -0.04 2.97 2.81 1omnA10 CYS 1 HB3 0.02 0.05 0.03 -0.04 2.97 3.02 1omnA10 LYS 2 H 0.00 0.03 0.15 -0.55 8.42 8.05 1omnA10 LYS 2 HA -0.00 0.18 0.66 -0.75 4.32 4.40 1omnA10 LYS 2 HB2 -0.01 0.27 -0.18 -0.04 1.87 1.91 1omnA10 LYS 2 HB3 -0.01 -0.23 -0.14 -0.04 1.79 1.37 1omnA10 LYS 2 HG2 -0.02 -0.08 -0.10 -0.04 1.46 1.21 1omnA10 LYS 2 HG3 -0.01 -0.05 0.12 -0.04 1.46 1.48 1omnA10 LYS 2 HD2 -0.01 0.09 0.00 -0.04 1.69 1.73 1omnA10 LYS 2 HD3 -0.01 0.12 -0.13 -0.04 1.68 1.62 1omnA10 LYS 2 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1omnA10 LYS 2 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1omnA10 GLY 3 H -0.01 0.29 0.17 -0.55 8.43 8.34 1omnA10 GLY 3 HA2 -0.01 -0.05 -0.16 -0.51 4.01 3.28 1omnA10 GLY 3 HA3 -0.00 0.10 0.63 -0.51 4.01 4.22 1omnA10 LYS 4 H -0.01 0.14 0.12 -0.55 8.42 8.12 1omnA10 LYS 4 HA -0.01 -0.05 -0.02 -0.75 4.32 3.48 1omnA10 LYS 4 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 1omnA10 LYS 4 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 1omnA10 LYS 4 HG2 -0.00 0.01 0.12 -0.04 1.46 1.54 1omnA10 LYS 4 HG3 -0.00 0.07 0.04 -0.04 1.46 1.53 1omnA10 LYS 4 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1omnA10 LYS 4 HD3 -0.01 -0.14 -0.07 -0.04 1.68 1.41 1omnA10 LYS 4 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1omnA10 LYS 4 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1omnA10 GLY 5 H -0.01 0.06 0.02 -0.55 8.43 7.95 1omnA10 GLY 5 HA2 -0.02 -0.08 0.08 -0.51 4.01 3.48 1omnA10 GLY 5 HA3 -0.01 0.08 0.26 -0.51 4.01 3.82 1omnA10 ALA 6 H -0.01 0.17 -0.76 -0.55 8.40 7.25 1omnA10 ALA 6 HA -0.01 0.11 0.53 -0.75 4.34 4.21 1omnA10 ALA 6 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1omnA10 PRO 7 HA -0.01 0.05 0.57 -0.51 4.44 4.53 1omnA10 PRO 7 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1omnA10 PRO 7 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 1omnA10 PRO 7 HG2 -0.01 0.02 0.10 -0.04 2.03 2.11 1omnA10 PRO 7 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 1omnA10 PRO 7 HD2 -0.01 0.07 0.24 -0.04 3.68 3.95 1omnA10 PRO 7 HD3 -0.01 0.19 0.26 -0.04 3.65 4.05 1omnA10 CYS 8 H -0.02 0.21 0.14 -0.55 8.50 8.29 1omnA10 CYS 8 HA -0.02 0.18 0.61 -0.75 4.58 4.59 1omnA10 CYS 8 HB2 -0.05 -0.09 -0.13 -0.04 2.97 2.66 1omnA10 CYS 8 HB3 -0.03 0.15 -0.41 -0.04 2.97 2.63 1omnA10 ARG 9 H -0.03 0.19 -0.00 -0.55 8.46 8.06 1omnA10 ARG 9 HA -0.01 0.17 0.49 -0.75 4.34 4.23 1omnA10 ARG 9 HB2 -0.01 0.04 0.12 -0.04 1.90 2.01 1omnA10 ARG 9 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1omnA10 ARG 9 HG2 -0.01 0.07 -0.25 -0.04 1.67 1.43 1omnA10 ARG 9 HG3 -0.02 -0.06 -0.07 -0.04 1.67 1.48 1omnA10 ARG 9 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.15 1omnA10 ARG 9 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.16 1omnA10 LYS 10 H -0.02 0.23 0.12 -0.55 8.42 8.20 1omnA10 LYS 10 HA -0.06 0.06 0.01 -0.75 4.32 3.58 1omnA10 LYS 10 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 1omnA10 LYS 10 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 1omnA10 LYS 10 HG2 -0.04 0.14 0.00 -0.04 1.46 1.52 1omnA10 LYS 10 HG3 -0.03 -0.04 -0.09 -0.04 1.46 1.26 1omnA10 LYS 10 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1omnA10 LYS 10 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1omnA10 LYS 10 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1omnA10 LYS 10 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1omnA10 THR 11 H 0.00 0.11 0.12 -0.55 8.28 7.96 1omnA10 THR 11 HA 0.05 0.10 0.48 -0.75 4.39 4.27 1omnA10 THR 11 HB 0.04 0.04 0.06 -0.04 4.32 4.42 1omnA10 THR 11 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 1omnA10 MET 12 H 0.00 0.26 -0.64 -0.55 8.47 7.55 1omnA10 MET 12 HA 0.07 0.14 0.30 -0.75 4.52 4.27 1omnA10 MET 12 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1omnA10 MET 12 HB3 0.03 0.05 0.09 -0.04 2.03 2.15 1omnA10 MET 12 HG2 0.01 0.02 -0.04 -0.04 2.63 2.58 1omnA10 MET 12 HG3 0.02 0.02 -0.11 -0.04 2.56 2.45 1omnA10 MET 12 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 1omnA10 TYR 13 H 0.11 0.34 -0.59 -0.55 8.29 7.61 1omnA10 TYR 13 HA 0.00 -0.06 0.31 -0.75 4.56 4.06 1omnA10 TYR 13 HB2 0.00 0.00 -0.01 -0.04 3.06 3.02 1omnA10 TYR 13 HB3 0.00 0.06 0.21 -0.04 2.98 3.21 1omnA10 TYR 13 HD2 0.00 0.10 0.06 -0.04 7.15 7.27 1omnA10 TYR 13 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1omnA10 ASP 14 H -0.14 0.10 -0.17 -0.55 8.40 7.65 1omnA10 ASP 14 HA -0.02 0.19 0.30 -0.75 4.63 4.35 1omnA10 ASP 14 HB2 -0.04 0.01 0.08 -0.04 2.71 2.71 1omnA10 ASP 14 HB3 -0.08 -0.14 0.02 -0.04 2.70 2.46 1omnA10 CYS 15 H -0.13 0.00 -0.37 -0.55 8.50 7.45 1omnA10 CYS 15 HA -0.03 0.11 0.23 -0.75 4.58 4.14 1omnA10 CYS 15 HB2 -0.07 0.22 -0.58 -0.04 2.97 2.50 1omnA10 CYS 15 HB3 -0.04 -0.09 -0.29 -0.04 2.97 2.50 1omnA10 CYS 16 H -0.01 0.07 0.03 -0.55 8.50 8.05 1omnA10 CYS 16 HA 0.02 0.21 0.38 -0.75 4.58 4.43 1omnA10 CYS 16 HB2 0.00 0.07 0.14 -0.04 2.97 3.14 1omnA10 CYS 16 HB3 0.01 0.01 -0.04 -0.04 2.97 2.90 1omnA10 SER 17 H 0.00 -0.02 -0.24 -0.55 8.46 7.66 1omnA10 SER 17 HA 0.03 0.19 0.69 -0.75 4.49 4.64 1omnA10 SER 17 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1omnA10 SER 17 HB3 0.01 0.17 -0.29 -0.04 3.93 3.78 1omnA10 GLY 18 H 0.02 0.48 -0.04 -0.55 8.43 8.35 1omnA10 GLY 18 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 1omnA10 GLY 18 HA3 -0.01 0.07 0.48 -0.51 4.01 4.03 1omnA10 SER 19 H -0.06 0.26 0.11 -0.55 8.46 8.22 1omnA10 SER 19 HA -0.23 -0.04 0.26 -0.75 4.49 3.73 1omnA10 SER 19 HB2 -0.66 0.06 -0.04 -0.04 3.95 3.28 1omnA10 SER 19 HB3 -0.84 0.17 0.11 -0.04 3.93 3.33 1omnA10 CYS 20 H -0.20 -0.02 -0.01 -0.55 8.50 7.72 1omnA10 CYS 20 HA -0.07 0.04 0.05 -0.75 4.58 3.85 1omnA10 CYS 20 HB2 -0.10 -0.11 -0.10 -0.04 2.97 2.62 1omnA10 CYS 20 HB3 -0.11 0.11 0.04 -0.04 2.97 2.98 1omnA10 GLY 21 H -0.05 0.38 0.26 -0.55 8.43 8.48 1omnA10 GLY 21 HA2 -0.04 0.11 -0.01 -0.51 4.01 3.57 1omnA10 GLY 21 HA3 -0.03 0.01 0.41 -0.51 4.01 3.89 1omnA10 ARG 22 H -0.01 0.14 0.18 -0.55 8.46 8.22 1omnA10 ARG 22 HA -0.01 0.13 0.37 -0.75 4.34 4.07 1omnA10 ARG 22 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.96 1omnA10 ARG 22 HB3 -0.00 0.06 0.07 -0.04 1.80 1.88 1omnA10 ARG 22 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 1omnA10 ARG 22 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 1omnA10 ARG 22 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1omnA10 ARG 22 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 1omnA10 ARG 23 H -0.01 -0.01 -0.20 -0.55 8.46 7.68 1omnA10 ARG 23 HA -0.01 0.08 0.34 -0.75 4.34 4.00 1omnA10 ARG 23 HB2 -0.01 0.04 -0.01 -0.04 1.90 1.89 1omnA10 ARG 23 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 1omnA10 ARG 23 HG2 -0.02 -0.00 -0.09 -0.04 1.67 1.52 1omnA10 ARG 23 HG3 -0.02 -0.06 -0.17 -0.04 1.67 1.39 1omnA10 ARG 23 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 1omnA10 ARG 23 HD3 -0.01 -0.12 0.05 -0.04 3.22 3.10 1omnA10 GLY 24 H -0.02 0.45 -0.58 -0.55 8.43 7.74 1omnA10 GLY 24 HA2 -0.02 0.05 0.18 -0.51 4.01 3.71 1omnA10 GLY 24 HA3 -0.01 0.07 0.43 -0.51 4.01 3.99 1omnA10 LYS 25 H -0.02 0.31 -0.10 -0.55 8.42 8.05 1omnA10 LYS 25 HA -0.02 0.10 0.37 -0.75 4.32 4.02 1omnA10 LYS 25 HB2 -0.02 -0.15 -0.21 -0.04 1.87 1.45 1omnA10 LYS 25 HB3 -0.01 0.27 -0.19 -0.04 1.79 1.81 1omnA10 LYS 25 HG2 -0.01 0.21 -0.39 -0.04 1.46 1.23 1omnA10 LYS 25 HG3 -0.01 0.06 -0.71 -0.04 1.46 0.75 1omnA10 LYS 25 HD2 -0.01 -0.11 -0.09 -0.04 1.69 1.45 1omnA10 LYS 25 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.63 1omnA10 LYS 25 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1omnA10 LYS 25 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1omnA10 CYS 26 H -0.02 0.87 -0.18 -0.55 8.50 8.61 1omnA10 CYS 26 HA -0.04 0.02 -0.30 -0.75 4.58 3.50 1omnA10 CYS 26 HB2 -0.02 0.18 -0.14 -0.04 2.97 2.95 1omnA10 CYS 26 HB3 -0.03 -0.10 -0.19 -0.04 2.97 2.61