============================================================================= 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 15.249 -1.202 -5.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA9 CYS 1 HA 0.01 0.08 0.23 -0.75 4.58 4.15 1ttkA9 CYS 1 HB2 0.02 -0.13 -0.05 -0.04 2.97 2.76 1ttkA9 CYS 1 HB3 0.02 0.03 -0.01 -0.04 2.97 2.97 1ttkA9 LYS 2 H 0.01 0.29 0.24 -0.55 8.42 8.41 1ttkA9 LYS 2 HA 0.00 0.20 0.79 -0.75 4.32 4.56 1ttkA9 LYS 2 HB2 0.00 -0.10 -0.02 -0.04 1.87 1.72 1ttkA9 LYS 2 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1ttkA9 LYS 2 HG2 -0.00 0.09 -0.05 -0.04 1.46 1.46 1ttkA9 LYS 2 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 1ttkA9 LYS 2 HD2 0.00 -0.02 -0.46 -0.04 1.69 1.17 1ttkA9 LYS 2 HD3 0.00 -0.00 -0.16 -0.04 1.68 1.47 1ttkA9 LYS 2 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.87 1ttkA9 LYS 2 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 1ttkA9 GLY 3 H 0.00 0.14 0.17 -0.55 8.43 8.20 1ttkA9 GLY 3 HA2 0.01 0.11 0.64 -0.51 4.01 4.26 1ttkA9 GLY 3 HA3 0.01 0.11 0.35 -0.51 4.01 3.96 1ttkA9 LYS 4 H 0.01 0.15 0.16 -0.55 8.42 8.18 1ttkA9 LYS 4 HA 0.01 -0.11 0.42 -0.75 4.32 3.89 1ttkA9 LYS 4 HB2 0.01 0.13 0.05 -0.04 1.87 2.03 1ttkA9 LYS 4 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1ttkA9 LYS 4 HG2 0.01 -0.06 0.13 -0.04 1.46 1.49 1ttkA9 LYS 4 HG3 0.01 0.04 -0.09 -0.04 1.46 1.37 1ttkA9 LYS 4 HD2 0.01 0.00 0.03 -0.04 1.69 1.68 1ttkA9 LYS 4 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1ttkA9 LYS 4 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 1ttkA9 LYS 4 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1ttkA9 GLY 5 H 0.01 0.43 0.11 -0.55 8.43 8.43 1ttkA9 GLY 5 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 1ttkA9 GLY 5 HA3 0.00 0.09 0.41 -0.51 4.01 4.00 1ttkA9 ALA 6 H 0.00 0.16 -0.80 -0.55 8.40 7.22 1ttkA9 ALA 6 HA -0.00 0.14 0.55 -0.75 4.34 4.28 1ttkA9 ALA 6 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1ttkA9 LYS 7 H -0.01 0.08 0.14 -0.55 8.42 8.08 1ttkA9 LYS 7 HA -0.01 0.31 0.48 -0.75 4.32 4.34 1ttkA9 LYS 7 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 1ttkA9 LYS 7 HB3 -0.01 0.02 0.16 -0.04 1.79 1.92 1ttkA9 LYS 7 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.44 1ttkA9 LYS 7 HG3 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1ttkA9 LYS 7 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 1ttkA9 LYS 7 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 1ttkA9 LYS 7 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ttkA9 LYS 7 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.80 1ttkA9 CYS 8 H -0.03 0.39 0.06 -0.55 8.50 8.37 1ttkA9 CYS 8 HA -0.03 0.15 0.61 -0.75 4.58 4.55 1ttkA9 CYS 8 HB2 -0.05 -0.20 -0.10 -0.04 2.97 2.57 1ttkA9 CYS 8 HB3 -0.02 0.15 -0.59 -0.04 2.97 2.47 1ttkA9 SER 9 H -0.15 0.12 0.04 -0.55 8.46 7.93 1ttkA9 SER 9 HA -0.14 0.23 0.63 -0.75 4.49 4.46 1ttkA9 SER 9 HB2 -0.12 -0.26 0.11 -0.04 3.95 3.63 1ttkA9 SER 9 HB3 -0.12 0.11 -0.03 -0.04 3.93 3.85 1ttkA9 ARG 10 H -0.22 0.31 0.00 -0.55 8.46 8.01 1ttkA9 ARG 10 HA -1.22 0.13 0.70 -0.75 4.34 3.20 1ttkA9 ARG 10 HB2 -0.06 0.13 0.19 -0.04 1.90 2.12 1ttkA9 ARG 10 HB3 -0.15 -0.09 -0.01 -0.04 1.80 1.51 1ttkA9 ARG 10 HG2 -0.07 0.08 -0.07 -0.04 1.67 1.57 1ttkA9 ARG 10 HG3 -0.04 0.06 0.02 -0.04 1.67 1.67 1ttkA9 ARG 10 HD2 -0.08 -0.07 -0.11 -0.04 3.22 2.92 1ttkA9 ARG 10 HD3 -0.11 -0.10 -0.01 -0.04 3.22 2.96 1ttkA9 LEU 11 H -0.37 -0.13 -0.71 -0.55 8.37 6.62 1ttkA9 LEU 11 HA 0.10 0.19 0.45 -0.75 4.35 4.34 1ttkA9 LEU 11 HB2 -0.04 0.02 -0.34 -0.04 1.64 1.24 1ttkA9 LEU 11 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1ttkA9 LEU 11 HG 0.03 0.06 0.09 -0.04 1.64 1.78 1ttkA9 LEU 11 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1ttkA9 LEU 11 HD23 0.03 0.01 0.09 -0.04 0.89 0.97 1ttkA9 MET 12 H -0.26 -0.08 -0.01 -0.55 8.47 7.58 1ttkA9 MET 12 HA 0.09 0.19 0.45 -0.75 4.52 4.50 1ttkA9 MET 12 HB2 -0.01 0.18 -0.21 -0.04 2.15 2.06 1ttkA9 MET 12 HB3 -0.05 -0.21 -0.08 -0.04 2.03 1.65 1ttkA9 MET 12 HG2 -0.00 -0.00 -0.07 -0.04 2.63 2.51 1ttkA9 MET 12 HG3 0.02 -0.00 -0.25 -0.04 2.56 2.29 1ttkA9 MET 12 HE3 0.05 0.01 0.01 -0.04 2.10 2.12 1ttkA9 TYR 13 H -0.32 0.03 0.23 -0.55 8.29 7.67 1ttkA9 TYR 13 HA 0.00 -0.10 0.48 -0.75 4.56 4.19 1ttkA9 TYR 13 HB2 0.00 0.26 -0.07 -0.04 3.06 3.20 1ttkA9 TYR 13 HB3 0.00 -0.02 0.11 -0.04 2.98 3.02 1ttkA9 TYR 13 HD2 0.00 -0.09 -0.32 -0.04 7.15 6.70 1ttkA9 TYR 13 HE2 0.00 0.09 -0.13 -0.04 6.85 6.77 1ttkA9 ASP 14 H -0.03 -0.03 0.01 -0.55 8.40 7.81 1ttkA9 ASP 14 HA 0.03 0.23 0.31 -0.75 4.63 4.44 1ttkA9 ASP 14 HB2 -0.01 -0.02 -0.03 -0.04 2.71 2.61 1ttkA9 ASP 14 HB3 -0.02 -0.08 -0.07 -0.04 2.70 2.49 1ttkA9 CYS 15 H 0.04 -0.19 -0.64 -0.55 8.50 7.17 1ttkA9 CYS 15 HA 0.02 0.07 0.46 -0.75 4.58 4.38 1ttkA9 CYS 15 HB2 0.07 -0.11 -0.10 -0.04 2.97 2.80 1ttkA9 CYS 15 HB3 0.04 -0.03 -0.15 -0.04 2.97 2.79 1ttkA9 CYS 16 H 0.02 0.68 0.29 -0.55 8.50 8.94 1ttkA9 CYS 16 HA 0.02 0.16 0.44 -0.75 4.58 4.44 1ttkA9 CYS 16 HB2 0.01 -0.09 0.14 -0.04 2.97 2.99 1ttkA9 CYS 16 HB3 0.01 0.00 0.01 -0.04 2.97 2.96 1ttkA9 THR 17 H 0.02 0.08 -0.16 -0.55 8.28 7.67 1ttkA9 THR 17 HA 0.02 0.21 0.47 -0.75 4.39 4.34 1ttkA9 THR 17 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1ttkA9 THR 17 HG23 0.03 -0.04 -0.14 -0.04 1.22 1.02 1ttkA9 GLY 18 H 0.05 0.17 -1.32 -0.55 8.43 6.77 1ttkA9 GLY 18 HA2 0.13 0.06 0.22 -0.51 4.01 3.91 1ttkA9 GLY 18 HA3 0.04 0.11 0.28 -0.51 4.01 3.92 1ttkA9 SER 19 H 0.12 -0.08 -0.43 -0.55 8.46 7.52 1ttkA9 SER 19 HA 0.23 0.15 0.64 -0.75 4.49 4.76 1ttkA9 SER 19 HB2 0.06 0.00 0.04 -0.04 3.95 4.01 1ttkA9 SER 19 HB3 0.04 0.22 -0.15 -0.04 3.93 4.00 1ttkA9 CYS 20 H 0.33 0.17 -0.02 -0.55 8.50 8.43 1ttkA9 CYS 20 HA 0.00 0.06 0.31 -0.75 4.58 4.19 1ttkA9 CYS 20 HB2 -0.24 -0.09 -0.21 -0.04 2.97 2.39 1ttkA9 CYS 20 HB3 -0.31 0.08 -0.18 -0.04 2.97 2.52 1ttkA9 ARG 21 H -0.00 0.54 0.17 -0.55 8.46 8.62 1ttkA9 ARG 21 HA 0.02 0.19 0.85 -0.75 4.34 4.65 1ttkA9 ARG 21 HB2 0.02 0.07 0.03 -0.04 1.90 1.98 1ttkA9 ARG 21 HB3 0.01 0.12 0.30 -0.04 1.80 2.18 1ttkA9 ARG 21 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 1ttkA9 ARG 21 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 1ttkA9 ARG 21 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1ttkA9 ARG 21 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1ttkA9 SER 22 H -0.01 0.26 -0.12 -0.55 8.46 8.04 1ttkA9 SER 22 HA -0.02 0.04 0.28 -0.75 4.49 4.03 1ttkA9 SER 22 HB2 -0.01 0.20 -0.06 -0.04 3.95 4.04 1ttkA9 SER 22 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1ttkA9 GLY 23 H -0.03 -0.15 -0.87 -0.55 8.43 6.84 1ttkA9 GLY 23 HA2 -0.04 -0.02 0.16 -0.51 4.01 3.60 1ttkA9 GLY 23 HA3 -0.02 0.25 0.67 -0.51 4.01 4.40 1ttkA9 LYS 24 H -0.01 0.17 -0.10 -0.55 8.42 7.93 1ttkA9 LYS 24 HA -0.01 0.44 0.67 -0.75 4.32 4.67 1ttkA9 LYS 24 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 1ttkA9 LYS 24 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 1ttkA9 LYS 24 HG2 -0.00 0.15 -0.15 -0.04 1.46 1.41 1ttkA9 LYS 24 HG3 -0.01 -0.11 -0.37 -0.04 1.46 0.93 1ttkA9 LYS 24 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1ttkA9 LYS 24 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1ttkA9 LYS 24 HE2 -0.00 0.13 0.05 -0.04 2.99 3.13 1ttkA9 LYS 24 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1ttkA9 CYS 25 H -0.00 0.64 -0.11 -0.55 8.50 8.49 1ttkA9 CYS 25 HA 0.02 -0.01 0.02 -0.75 4.58 3.86 1ttkA9 CYS 25 HB2 0.01 -0.06 0.16 -0.04 2.97 3.04 1ttkA9 CYS 25 HB3 0.02 -0.07 -0.14 -0.04 2.97 2.73