============================================================================= 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 15.817 -1.812 -6.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA8 CYS 1 HA 0.01 -0.02 0.15 -0.75 4.58 3.96 1ttkA8 CYS 1 HB2 0.02 -0.21 -0.24 -0.04 2.97 2.51 1ttkA8 CYS 1 HB3 0.02 0.06 -0.09 -0.04 2.97 2.92 1ttkA8 LYS 2 H 0.02 0.13 0.27 -0.55 8.42 8.29 1ttkA8 LYS 2 HA 0.01 0.13 0.64 -0.75 4.32 4.35 1ttkA8 LYS 2 HB2 0.01 0.13 -0.02 -0.04 1.87 1.95 1ttkA8 LYS 2 HB3 0.01 -0.20 0.17 -0.04 1.79 1.73 1ttkA8 LYS 2 HG2 0.01 0.07 0.08 -0.04 1.46 1.58 1ttkA8 LYS 2 HG3 0.01 0.02 -0.59 -0.04 1.46 0.86 1ttkA8 LYS 2 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1ttkA8 LYS 2 HD3 0.00 0.07 -0.03 -0.04 1.68 1.69 1ttkA8 LYS 2 HE2 0.00 -0.06 0.05 -0.04 2.99 2.94 1ttkA8 LYS 2 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 1ttkA8 GLY 3 H 0.01 0.14 0.14 -0.55 8.43 8.17 1ttkA8 GLY 3 HA2 0.01 0.04 0.44 -0.51 4.01 3.99 1ttkA8 GLY 3 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1ttkA8 LYS 4 H 0.01 0.12 0.15 -0.55 8.42 8.14 1ttkA8 LYS 4 HA 0.01 -0.02 0.41 -0.75 4.32 3.96 1ttkA8 LYS 4 HB2 0.01 0.08 0.05 -0.04 1.87 1.96 1ttkA8 LYS 4 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 1ttkA8 LYS 4 HG2 0.01 -0.08 0.13 -0.04 1.46 1.48 1ttkA8 LYS 4 HG3 0.01 0.04 -0.06 -0.04 1.46 1.40 1ttkA8 LYS 4 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 1ttkA8 LYS 4 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1ttkA8 LYS 4 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1ttkA8 LYS 4 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1ttkA8 GLY 5 H 0.01 0.10 0.12 -0.55 8.43 8.11 1ttkA8 GLY 5 HA2 0.01 0.14 0.18 -0.51 4.01 3.83 1ttkA8 GLY 5 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1ttkA8 ALA 6 H 0.01 0.18 -0.75 -0.55 8.40 7.29 1ttkA8 ALA 6 HA 0.01 0.13 0.53 -0.75 4.34 4.25 1ttkA8 ALA 6 HB3 0.01 0.02 -0.03 -0.04 1.41 1.36 1ttkA8 LYS 7 H 0.00 0.07 0.12 -0.55 8.42 8.06 1ttkA8 LYS 7 HA 0.00 0.29 0.46 -0.75 4.32 4.33 1ttkA8 LYS 7 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 1ttkA8 LYS 7 HB3 0.00 0.01 0.16 -0.04 1.79 1.91 1ttkA8 LYS 7 HG2 0.00 -0.07 0.11 -0.04 1.46 1.46 1ttkA8 LYS 7 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1ttkA8 LYS 7 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1ttkA8 LYS 7 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1ttkA8 LYS 7 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 1ttkA8 LYS 7 HE3 0.00 -0.02 0.04 -0.04 2.99 2.98 1ttkA8 CYS 8 H 0.00 0.39 0.05 -0.55 8.50 8.39 1ttkA8 CYS 8 HA 0.01 0.22 0.59 -0.75 4.58 4.65 1ttkA8 CYS 8 HB2 0.04 -0.22 -0.15 -0.04 2.97 2.60 1ttkA8 CYS 8 HB3 0.02 0.25 -0.54 -0.04 2.97 2.66 1ttkA8 SER 9 H -0.01 0.07 0.09 -0.55 8.46 8.06 1ttkA8 SER 9 HA -0.07 0.26 0.83 -0.75 4.49 4.76 1ttkA8 SER 9 HB2 -0.14 -0.17 0.16 -0.04 3.95 3.77 1ttkA8 SER 9 HB3 -0.15 0.05 0.09 -0.04 3.93 3.88 1ttkA8 ARG 10 H -0.08 0.30 0.11 -0.55 8.46 8.23 1ttkA8 ARG 10 HA 0.03 0.10 0.44 -0.75 4.34 4.16 1ttkA8 ARG 10 HB2 -0.04 0.06 0.09 -0.04 1.90 1.97 1ttkA8 ARG 10 HB3 0.03 0.11 0.19 -0.04 1.80 2.09 1ttkA8 ARG 10 HG2 0.01 0.12 0.04 -0.04 1.67 1.80 1ttkA8 ARG 10 HG3 0.04 -0.04 -0.02 -0.04 1.67 1.61 1ttkA8 ARG 10 HD2 0.00 -0.08 -0.02 -0.04 3.22 3.08 1ttkA8 ARG 10 HD3 -0.01 -0.19 -0.10 -0.04 3.22 2.87 1ttkA8 LEU 11 H -0.49 -0.35 -0.91 -0.55 8.37 6.07 1ttkA8 LEU 11 HA -0.45 0.21 0.58 -0.75 4.35 3.93 1ttkA8 LEU 11 HB2 -0.11 0.07 0.06 -0.04 1.64 1.62 1ttkA8 LEU 11 HB3 -0.11 0.09 -0.18 -0.04 1.64 1.39 1ttkA8 LEU 11 HG -0.14 0.06 -0.25 -0.04 1.64 1.26 1ttkA8 LEU 11 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.79 1ttkA8 LEU 11 HD23 -0.13 -0.06 -0.10 -0.04 0.89 0.56 1ttkA8 MET 12 H -0.48 -0.32 0.03 -0.55 8.47 7.15 1ttkA8 MET 12 HA -0.12 0.29 0.80 -0.75 4.52 4.73 1ttkA8 MET 12 HB2 -0.11 0.02 -0.03 -0.04 2.15 1.99 1ttkA8 MET 12 HB3 -0.11 -0.12 -0.00 -0.04 2.03 1.75 1ttkA8 MET 12 HG2 -0.03 0.04 -0.12 -0.04 2.63 2.49 1ttkA8 MET 12 HG3 -0.03 0.07 0.05 -0.04 2.56 2.60 1ttkA8 MET 12 HE3 -0.02 0.00 -0.08 -0.04 2.10 1.96 1ttkA8 TYR 13 H -0.59 -0.03 0.18 -0.55 8.29 7.29 1ttkA8 TYR 13 HA 0.00 -0.11 0.46 -0.75 4.56 4.16 1ttkA8 TYR 13 HB2 0.00 0.24 -0.05 -0.04 3.06 3.21 1ttkA8 TYR 13 HB3 0.00 0.08 0.23 -0.04 2.98 3.25 1ttkA8 TYR 13 HD2 0.00 -0.14 -0.06 -0.04 7.15 6.91 1ttkA8 TYR 13 HE2 0.00 0.04 -0.07 -0.04 6.85 6.79 1ttkA8 ASP 14 H 0.00 -0.14 -0.02 -0.55 8.40 7.70 1ttkA8 ASP 14 HA 0.02 0.27 0.33 -0.75 4.63 4.50 1ttkA8 ASP 14 HB2 -0.01 -0.03 -0.05 -0.04 2.71 2.58 1ttkA8 ASP 14 HB3 0.00 -0.13 0.00 -0.04 2.70 2.53 1ttkA8 CYS 15 H 0.08 0.13 -1.49 -0.55 8.50 6.68 1ttkA8 CYS 15 HA 0.03 0.21 0.62 -0.75 4.58 4.69 1ttkA8 CYS 15 HB2 0.06 0.12 -0.55 -0.04 2.97 2.57 1ttkA8 CYS 15 HB3 0.03 -0.01 -0.43 -0.04 2.97 2.52 1ttkA8 CYS 16 H 0.02 0.23 0.21 -0.55 8.50 8.42 1ttkA8 CYS 16 HA 0.02 0.09 0.32 -0.75 4.58 4.25 1ttkA8 CYS 16 HB2 0.01 -0.02 -0.10 -0.04 2.97 2.82 1ttkA8 CYS 16 HB3 0.01 -0.00 -0.06 -0.04 2.97 2.87 1ttkA8 THR 17 H 0.01 0.19 -0.37 -0.55 8.28 7.56 1ttkA8 THR 17 HA 0.01 0.20 0.71 -0.75 4.39 4.55 1ttkA8 THR 17 HB 0.01 0.01 -0.01 -0.04 4.32 4.28 1ttkA8 THR 17 HG23 0.01 -0.02 0.02 -0.04 1.22 1.20 1ttkA8 GLY 18 H 0.01 0.51 -0.38 -0.55 8.43 8.03 1ttkA8 GLY 18 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 1ttkA8 GLY 18 HA3 0.00 0.05 0.83 -0.51 4.01 4.38 1ttkA8 SER 19 H 0.01 0.20 0.16 -0.55 8.46 8.27 1ttkA8 SER 19 HA 0.09 0.14 0.75 -0.75 4.49 4.71 1ttkA8 SER 19 HB2 -0.14 0.08 -0.09 -0.04 3.95 3.75 1ttkA8 SER 19 HB3 -0.04 0.03 -0.01 -0.04 3.93 3.87 1ttkA8 CYS 20 H 0.36 0.13 0.12 -0.55 8.50 8.56 1ttkA8 CYS 20 HA 0.07 0.09 0.26 -0.75 4.58 4.25 1ttkA8 CYS 20 HB2 0.10 -0.12 -0.06 -0.04 2.97 2.86 1ttkA8 CYS 20 HB3 0.15 0.08 -0.25 -0.04 2.97 2.92 1ttkA8 ARG 21 H 0.04 0.30 -0.17 -0.55 8.46 8.08 1ttkA8 ARG 21 HA 0.04 0.10 0.73 -0.75 4.34 4.45 1ttkA8 ARG 21 HB2 0.02 0.26 0.24 -0.04 1.90 2.37 1ttkA8 ARG 21 HB3 0.02 -0.02 0.11 -0.04 1.80 1.87 1ttkA8 ARG 21 HG2 0.02 0.05 -0.10 -0.04 1.67 1.59 1ttkA8 ARG 21 HG3 0.03 -0.07 -0.43 -0.04 1.67 1.16 1ttkA8 ARG 21 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1ttkA8 ARG 21 HD3 0.01 0.12 -0.01 -0.04 3.22 3.30 1ttkA8 SER 22 H 0.03 0.15 -0.07 -0.55 8.46 8.02 1ttkA8 SER 22 HA 0.01 0.01 0.29 -0.75 4.49 4.05 1ttkA8 SER 22 HB2 0.01 0.03 0.16 -0.04 3.95 4.10 1ttkA8 SER 22 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.88 1ttkA8 GLY 23 H 0.01 -0.07 -0.21 -0.55 8.43 7.62 1ttkA8 GLY 23 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 1ttkA8 GLY 23 HA3 0.00 0.19 0.49 -0.51 4.01 4.18 1ttkA8 LYS 24 H 0.01 0.20 -0.73 -0.55 8.42 7.36 1ttkA8 LYS 24 HA 0.01 0.35 0.47 -0.75 4.32 4.39 1ttkA8 LYS 24 HB2 0.01 0.11 0.04 -0.04 1.87 1.98 1ttkA8 LYS 24 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 1ttkA8 LYS 24 HG2 0.01 0.07 -0.19 -0.04 1.46 1.30 1ttkA8 LYS 24 HG3 0.01 -0.03 -0.43 -0.04 1.46 0.97 1ttkA8 LYS 24 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1ttkA8 LYS 24 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1ttkA8 LYS 24 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1ttkA8 LYS 24 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1ttkA8 CYS 25 H 0.02 0.56 -0.20 -0.55 8.50 8.32 1ttkA8 CYS 25 HA 0.03 0.05 0.15 -0.75 4.58 4.06 1ttkA8 CYS 25 HB2 0.02 -0.18 0.16 -0.04 2.97 2.93 1ttkA8 CYS 25 HB3 0.02 0.08 -0.11 -0.04 2.97 2.92