============================================================================= 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 15.981 -1.720 -6.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA10 CYS 1 HA 0.02 -0.03 0.04 -0.75 4.58 3.85 1ttkA10 CYS 1 HB2 0.02 -0.20 -0.26 -0.04 2.97 2.49 1ttkA10 CYS 1 HB3 0.02 0.06 -0.10 -0.04 2.97 2.91 1ttkA10 LYS 2 H 0.02 -0.08 0.18 -0.55 8.42 7.98 1ttkA10 LYS 2 HA 0.01 0.16 0.76 -0.75 4.32 4.49 1ttkA10 LYS 2 HB2 0.01 0.11 -0.00 -0.04 1.87 1.95 1ttkA10 LYS 2 HB3 0.01 -0.15 0.11 -0.04 1.79 1.72 1ttkA10 LYS 2 HG2 0.01 0.03 -0.56 -0.04 1.46 0.89 1ttkA10 LYS 2 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 1ttkA10 LYS 2 HD2 0.01 -0.13 0.08 -0.04 1.69 1.61 1ttkA10 LYS 2 HD3 0.01 0.14 0.25 -0.04 1.68 2.04 1ttkA10 LYS 2 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 1ttkA10 LYS 2 HE3 0.00 -0.06 0.04 -0.04 2.99 2.93 1ttkA10 GLY 3 H 0.01 0.15 0.14 -0.55 8.43 8.19 1ttkA10 GLY 3 HA2 0.01 0.04 0.43 -0.51 4.01 3.97 1ttkA10 GLY 3 HA3 0.01 0.10 0.34 -0.51 4.01 3.94 1ttkA10 LYS 4 H 0.01 0.11 0.16 -0.55 8.42 8.15 1ttkA10 LYS 4 HA 0.01 -0.00 0.42 -0.75 4.32 3.99 1ttkA10 LYS 4 HB2 0.00 0.08 0.06 -0.04 1.87 1.97 1ttkA10 LYS 4 HB3 0.00 0.08 0.17 -0.04 1.79 2.01 1ttkA10 LYS 4 HG2 0.00 -0.09 0.15 -0.04 1.46 1.48 1ttkA10 LYS 4 HG3 0.00 0.04 -0.05 -0.04 1.46 1.41 1ttkA10 LYS 4 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1ttkA10 LYS 4 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1ttkA10 LYS 4 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1ttkA10 LYS 4 HE3 0.00 -0.02 0.03 -0.04 2.99 2.95 1ttkA10 GLY 5 H 0.01 0.15 0.11 -0.55 8.43 8.16 1ttkA10 GLY 5 HA2 0.01 0.13 0.18 -0.51 4.01 3.82 1ttkA10 GLY 5 HA3 0.01 0.06 0.36 -0.51 4.01 3.92 1ttkA10 ALA 6 H 0.01 0.19 -0.76 -0.55 8.40 7.30 1ttkA10 ALA 6 HA 0.01 0.13 0.53 -0.75 4.34 4.25 1ttkA10 ALA 6 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 1ttkA10 LYS 7 H 0.01 0.07 0.12 -0.55 8.42 8.06 1ttkA10 LYS 7 HA 0.01 0.23 0.46 -0.75 4.32 4.27 1ttkA10 LYS 7 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1ttkA10 LYS 7 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 1ttkA10 LYS 7 HG2 0.00 -0.08 0.12 -0.04 1.46 1.47 1ttkA10 LYS 7 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1ttkA10 LYS 7 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.66 1ttkA10 LYS 7 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 1ttkA10 LYS 7 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1ttkA10 LYS 7 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1ttkA10 CYS 8 H 0.01 0.35 0.04 -0.55 8.50 8.35 1ttkA10 CYS 8 HA 0.02 0.25 0.58 -0.75 4.58 4.67 1ttkA10 CYS 8 HB2 0.06 -0.21 -0.18 -0.04 2.97 2.60 1ttkA10 CYS 8 HB3 0.04 0.18 -0.45 -0.04 2.97 2.69 1ttkA10 SER 9 H 0.02 0.08 -0.01 -0.55 8.46 7.99 1ttkA10 SER 9 HA -0.05 0.24 0.75 -0.75 4.49 4.67 1ttkA10 SER 9 HB2 -0.11 0.09 -0.06 -0.04 3.95 3.83 1ttkA10 SER 9 HB3 -0.05 0.23 -0.21 -0.04 3.93 3.87 1ttkA10 ARG 10 H -0.06 0.29 0.05 -0.55 8.46 8.18 1ttkA10 ARG 10 HA -0.04 0.03 0.63 -0.75 4.34 4.21 1ttkA10 ARG 10 HB2 -0.02 0.08 0.21 -0.04 1.90 2.13 1ttkA10 ARG 10 HB3 0.03 0.11 0.08 -0.04 1.80 1.97 1ttkA10 ARG 10 HG2 0.07 -0.01 -0.07 -0.04 1.67 1.62 1ttkA10 ARG 10 HG3 0.01 -0.07 -0.02 -0.04 1.67 1.55 1ttkA10 ARG 10 HD2 0.03 0.11 0.02 -0.04 3.22 3.34 1ttkA10 ARG 10 HD3 0.03 -0.18 0.04 -0.04 3.22 3.07 1ttkA10 LEU 11 H -1.28 0.19 0.31 -0.55 8.37 7.05 1ttkA10 LEU 11 HA -0.39 0.06 0.31 -0.75 4.35 3.58 1ttkA10 LEU 11 HB2 -0.16 0.06 0.17 -0.04 1.64 1.66 1ttkA10 LEU 11 HB3 -0.12 0.02 0.09 -0.04 1.64 1.59 1ttkA10 LEU 11 HG -0.06 0.00 -0.21 -0.04 1.64 1.34 1ttkA10 LEU 11 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1ttkA10 LEU 11 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1ttkA10 MET 12 H -0.57 0.04 -0.14 -0.55 8.47 7.25 1ttkA10 MET 12 HA -0.14 0.27 0.81 -0.75 4.52 4.70 1ttkA10 MET 12 HB2 -0.12 0.03 -0.11 -0.04 2.15 1.91 1ttkA10 MET 12 HB3 -0.13 -0.12 -0.04 -0.04 2.03 1.70 1ttkA10 MET 12 HG2 -0.05 0.05 0.02 -0.04 2.63 2.61 1ttkA10 MET 12 HG3 -0.04 0.01 -0.07 -0.04 2.56 2.42 1ttkA10 MET 12 HE3 -0.01 0.02 -0.07 -0.04 2.10 1.99 1ttkA10 TYR 13 H -0.55 0.14 0.25 -0.55 8.29 7.58 1ttkA10 TYR 13 HA 0.00 -0.13 0.42 -0.75 4.56 4.10 1ttkA10 TYR 13 HB2 0.00 0.27 0.01 -0.04 3.06 3.29 1ttkA10 TYR 13 HB3 0.00 0.07 0.25 -0.04 2.98 3.26 1ttkA10 TYR 13 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.06 1ttkA10 TYR 13 HE2 0.00 0.08 0.05 -0.04 6.85 6.94 1ttkA10 ASP 14 H 0.02 -0.07 -0.05 -0.55 8.40 7.75 1ttkA10 ASP 14 HA 0.03 0.26 0.38 -0.75 4.63 4.55 1ttkA10 ASP 14 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.58 1ttkA10 ASP 14 HB3 0.00 -0.09 -0.06 -0.04 2.70 2.51 1ttkA10 CYS 15 H 0.08 0.29 -1.41 -0.55 8.50 6.91 1ttkA10 CYS 15 HA 0.03 0.15 0.74 -0.75 4.58 4.75 1ttkA10 CYS 15 HB2 0.07 0.08 -0.50 -0.04 2.97 2.58 1ttkA10 CYS 15 HB3 0.03 -0.02 -0.44 -0.04 2.97 2.51 1ttkA10 CYS 16 H 0.02 0.06 0.22 -0.55 8.50 8.25 1ttkA10 CYS 16 HA 0.02 0.09 0.35 -0.75 4.58 4.28 1ttkA10 CYS 16 HB2 0.01 -0.03 -0.14 -0.04 2.97 2.76 1ttkA10 CYS 16 HB3 0.01 0.00 -0.06 -0.04 2.97 2.88 1ttkA10 THR 17 H 0.01 0.35 -0.24 -0.55 8.28 7.85 1ttkA10 THR 17 HA 0.00 0.17 0.61 -0.75 4.39 4.42 1ttkA10 THR 17 HB 0.01 -0.09 0.06 -0.04 4.32 4.26 1ttkA10 THR 17 HG23 0.00 0.01 0.11 -0.04 1.22 1.30 1ttkA10 GLY 18 H 0.01 0.52 -0.59 -0.55 8.43 7.82 1ttkA10 GLY 18 HA2 -0.01 0.01 0.25 -0.51 4.01 3.74 1ttkA10 GLY 18 HA3 -0.01 0.04 0.88 -0.51 4.01 4.42 1ttkA10 SER 19 H -0.01 0.14 0.12 -0.55 8.46 8.16 1ttkA10 SER 19 HA 0.05 0.17 0.76 -0.75 4.49 4.72 1ttkA10 SER 19 HB2 -0.35 -0.10 0.18 -0.04 3.95 3.64 1ttkA10 SER 19 HB3 -0.21 0.08 -0.04 -0.04 3.93 3.71 1ttkA10 CYS 20 H 0.33 0.13 0.15 -0.55 8.50 8.55 1ttkA10 CYS 20 HA 0.09 0.16 0.45 -0.75 4.58 4.52 1ttkA10 CYS 20 HB2 0.19 -0.08 -0.13 -0.04 2.97 2.91 1ttkA10 CYS 20 HB3 0.25 0.03 -0.11 -0.04 2.97 3.10 1ttkA10 ARG 21 H 0.05 0.32 -0.16 -0.55 8.46 8.11 1ttkA10 ARG 21 HA 0.04 0.07 0.70 -0.75 4.34 4.39 1ttkA10 ARG 21 HB2 0.02 -0.03 -0.17 -0.04 1.90 1.68 1ttkA10 ARG 21 HB3 0.02 0.27 0.19 -0.04 1.80 2.24 1ttkA10 ARG 21 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 1ttkA10 ARG 21 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1ttkA10 ARG 21 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1ttkA10 ARG 21 HD3 0.01 0.06 0.00 -0.04 3.22 3.24 1ttkA10 SER 22 H 0.04 0.13 -0.02 -0.55 8.46 8.06 1ttkA10 SER 22 HA 0.02 0.02 0.31 -0.75 4.49 4.09 1ttkA10 SER 22 HB2 0.01 0.23 0.03 -0.04 3.95 4.18 1ttkA10 SER 22 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 1ttkA10 GLY 23 H 0.02 -0.04 -0.14 -0.55 8.43 7.73 1ttkA10 GLY 23 HA2 0.01 -0.05 0.19 -0.51 4.01 3.66 1ttkA10 GLY 23 HA3 0.01 0.18 0.42 -0.51 4.01 4.10 1ttkA10 LYS 24 H 0.02 0.18 -0.90 -0.55 8.42 7.17 1ttkA10 LYS 24 HA 0.01 0.37 0.54 -0.75 4.32 4.49 1ttkA10 LYS 24 HB2 0.01 0.11 0.04 -0.04 1.87 1.99 1ttkA10 LYS 24 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1ttkA10 LYS 24 HG2 0.01 0.07 -0.19 -0.04 1.46 1.31 1ttkA10 LYS 24 HG3 0.01 0.01 -0.34 -0.04 1.46 1.09 1ttkA10 LYS 24 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1ttkA10 LYS 24 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1ttkA10 LYS 24 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 1ttkA10 LYS 24 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1ttkA10 CYS 25 H 0.02 0.57 -0.18 -0.55 8.50 8.37 1ttkA10 CYS 25 HA 0.04 0.12 0.22 -0.75 4.58 4.20 1ttkA10 CYS 25 HB2 0.02 -0.22 0.18 -0.04 2.97 2.91 1ttkA10 CYS 25 HB3 0.02 0.08 -0.11 -0.04 2.97 2.92