============================================================================= 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 15.350 -2.648 -5.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA16 CYS 1 HA 0.02 -0.10 0.05 -0.75 4.58 3.79 1ttkA16 CYS 1 HB2 0.02 -0.23 -0.19 -0.04 2.97 2.53 1ttkA16 CYS 1 HB3 0.02 0.09 -0.05 -0.04 2.97 3.00 1ttkA16 LYS 2 H 0.02 -0.09 -0.01 -0.55 8.42 7.79 1ttkA16 LYS 2 HA 0.01 0.14 0.70 -0.75 4.32 4.41 1ttkA16 LYS 2 HB2 0.01 0.20 0.05 -0.04 1.87 2.09 1ttkA16 LYS 2 HB3 0.01 -0.22 0.16 -0.04 1.79 1.70 1ttkA16 LYS 2 HG2 0.01 0.01 -0.56 -0.04 1.46 0.87 1ttkA16 LYS 2 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 1ttkA16 LYS 2 HD2 0.01 -0.14 0.09 -0.04 1.69 1.61 1ttkA16 LYS 2 HD3 0.01 0.15 0.25 -0.04 1.68 2.05 1ttkA16 LYS 2 HE2 0.00 0.09 -0.01 -0.04 2.99 3.03 1ttkA16 LYS 2 HE3 0.00 -0.08 -0.00 -0.04 2.99 2.87 1ttkA16 GLY 3 H 0.01 0.14 0.15 -0.55 8.43 8.17 1ttkA16 GLY 3 HA2 0.01 0.07 0.52 -0.51 4.01 4.10 1ttkA16 GLY 3 HA3 0.01 0.09 0.34 -0.51 4.01 3.93 1ttkA16 LYS 4 H 0.01 0.12 0.15 -0.55 8.42 8.14 1ttkA16 LYS 4 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 1ttkA16 LYS 4 HB2 0.01 0.07 0.06 -0.04 1.87 1.96 1ttkA16 LYS 4 HB3 0.01 0.07 0.15 -0.04 1.79 1.98 1ttkA16 LYS 4 HG2 0.00 -0.08 0.14 -0.04 1.46 1.49 1ttkA16 LYS 4 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 1ttkA16 LYS 4 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1ttkA16 LYS 4 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1ttkA16 LYS 4 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1ttkA16 LYS 4 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1ttkA16 GLY 5 H 0.01 0.15 0.12 -0.55 8.43 8.16 1ttkA16 GLY 5 HA2 0.01 0.12 0.19 -0.51 4.01 3.82 1ttkA16 GLY 5 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1ttkA16 ALA 6 H 0.01 0.19 -0.71 -0.55 8.40 7.34 1ttkA16 ALA 6 HA 0.01 0.14 0.59 -0.75 4.34 4.31 1ttkA16 ALA 6 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 1ttkA16 LYS 7 H 0.00 0.07 0.13 -0.55 8.42 8.07 1ttkA16 LYS 7 HA 0.00 0.22 0.46 -0.75 4.32 4.25 1ttkA16 LYS 7 HB2 -0.00 0.03 0.05 -0.04 1.87 1.91 1ttkA16 LYS 7 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 1ttkA16 LYS 7 HG2 0.00 -0.08 0.12 -0.04 1.46 1.46 1ttkA16 LYS 7 HG3 0.00 0.04 -0.04 -0.04 1.46 1.42 1ttkA16 LYS 7 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1ttkA16 LYS 7 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1ttkA16 LYS 7 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 1ttkA16 LYS 7 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 1ttkA16 CYS 8 H 0.00 0.38 0.11 -0.55 8.50 8.45 1ttkA16 CYS 8 HA 0.01 0.24 0.57 -0.75 4.58 4.65 1ttkA16 CYS 8 HB2 0.04 -0.20 -0.21 -0.04 2.97 2.55 1ttkA16 CYS 8 HB3 0.02 0.22 -0.49 -0.04 2.97 2.68 1ttkA16 SER 9 H -0.00 0.09 0.02 -0.55 8.46 8.02 1ttkA16 SER 9 HA -0.06 0.23 0.74 -0.75 4.49 4.64 1ttkA16 SER 9 HB2 -0.08 -0.12 0.02 -0.04 3.95 3.72 1ttkA16 SER 9 HB3 -0.11 0.02 -0.01 -0.04 3.93 3.79 1ttkA16 ARG 10 H -0.09 0.30 0.09 -0.55 8.46 8.21 1ttkA16 ARG 10 HA -0.10 0.08 0.56 -0.75 4.34 4.13 1ttkA16 ARG 10 HB2 -0.00 0.11 0.12 -0.04 1.90 2.09 1ttkA16 ARG 10 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.74 1ttkA16 ARG 10 HG2 -0.06 -0.06 0.06 -0.04 1.67 1.56 1ttkA16 ARG 10 HG3 -0.08 0.08 -0.21 -0.04 1.67 1.43 1ttkA16 ARG 10 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.18 1ttkA16 ARG 10 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 1ttkA16 LEU 11 H -0.26 -0.05 -0.35 -0.55 8.37 7.17 1ttkA16 LEU 11 HA -0.32 0.27 0.77 -0.75 4.35 4.31 1ttkA16 LEU 11 HB2 -0.10 0.08 0.12 -0.04 1.64 1.69 1ttkA16 LEU 11 HB3 -0.11 0.04 -0.05 -0.04 1.64 1.47 1ttkA16 LEU 11 HG -0.11 -0.17 -0.01 -0.04 1.64 1.31 1ttkA16 LEU 11 HD13 -0.09 0.02 -0.25 -0.04 0.93 0.57 1ttkA16 LEU 11 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 1ttkA16 MET 12 H -0.47 -0.17 -0.21 -0.55 8.47 7.08 1ttkA16 MET 12 HA -0.10 0.23 0.58 -0.75 4.52 4.49 1ttkA16 MET 12 HB2 -0.08 0.07 -0.21 -0.04 2.15 1.89 1ttkA16 MET 12 HB3 -0.09 -0.13 -0.10 -0.04 2.03 1.68 1ttkA16 MET 12 HG2 -0.01 0.03 -0.12 -0.04 2.63 2.49 1ttkA16 MET 12 HG3 -0.02 0.06 0.05 -0.04 2.56 2.61 1ttkA16 MET 12 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 1ttkA16 TYR 13 H -0.54 -0.12 0.08 -0.55 8.29 7.16 1ttkA16 TYR 13 HA 0.00 -0.03 0.46 -0.75 4.56 4.23 1ttkA16 TYR 13 HB2 0.00 0.17 -0.08 -0.04 3.06 3.11 1ttkA16 TYR 13 HB3 0.00 0.14 0.22 -0.04 2.98 3.30 1ttkA16 TYR 13 HD2 0.00 -0.09 -0.01 -0.04 7.15 7.01 1ttkA16 TYR 13 HE2 0.00 -0.02 0.04 -0.04 6.85 6.83 1ttkA16 ASP 14 H 0.02 -0.09 -0.05 -0.55 8.40 7.74 1ttkA16 ASP 14 HA 0.03 0.28 0.38 -0.75 4.63 4.57 1ttkA16 ASP 14 HB2 -0.01 0.00 -0.09 -0.04 2.71 2.57 1ttkA16 ASP 14 HB3 0.01 -0.21 -0.03 -0.04 2.70 2.43 1ttkA16 CYS 15 H 0.09 0.26 -1.48 -0.55 8.50 6.82 1ttkA16 CYS 15 HA 0.03 0.20 0.70 -0.75 4.58 4.75 1ttkA16 CYS 15 HB2 0.07 0.15 -0.47 -0.04 2.97 2.68 1ttkA16 CYS 15 HB3 0.03 -0.02 -0.44 -0.04 2.97 2.50 1ttkA16 CYS 16 H 0.02 0.20 0.18 -0.55 8.50 8.35 1ttkA16 CYS 16 HA 0.02 0.08 0.35 -0.75 4.58 4.27 1ttkA16 CYS 16 HB2 0.01 -0.01 -0.04 -0.04 2.97 2.89 1ttkA16 CYS 16 HB3 0.01 -0.01 -0.03 -0.04 2.97 2.90 1ttkA16 THR 17 H 0.01 0.21 -0.33 -0.55 8.28 7.62 1ttkA16 THR 17 HA 0.00 0.20 0.73 -0.75 4.39 4.57 1ttkA16 THR 17 HB 0.00 0.02 -0.00 -0.04 4.32 4.30 1ttkA16 THR 17 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1ttkA16 GLY 18 H 0.00 0.51 -0.31 -0.55 8.43 8.09 1ttkA16 GLY 18 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 1ttkA16 GLY 18 HA3 0.00 0.06 0.83 -0.51 4.01 4.39 1ttkA16 SER 19 H 0.01 0.16 0.15 -0.55 8.46 8.24 1ttkA16 SER 19 HA 0.11 0.16 0.78 -0.75 4.49 4.79 1ttkA16 SER 19 HB2 -0.12 0.06 -0.04 -0.04 3.95 3.81 1ttkA16 SER 19 HB3 0.00 0.03 0.01 -0.04 3.93 3.94 1ttkA16 CYS 20 H 0.28 0.15 0.10 -0.55 8.50 8.48 1ttkA16 CYS 20 HA 0.06 0.13 0.34 -0.75 4.58 4.35 1ttkA16 CYS 20 HB2 0.07 -0.04 -0.31 -0.04 2.97 2.64 1ttkA16 CYS 20 HB3 0.07 0.03 -0.26 -0.04 2.97 2.77 1ttkA16 ARG 21 H 0.03 0.34 -0.10 -0.55 8.46 8.18 1ttkA16 ARG 21 HA 0.03 0.13 0.81 -0.75 4.34 4.56 1ttkA16 ARG 21 HB2 0.02 -0.02 -0.07 -0.04 1.90 1.79 1ttkA16 ARG 21 HB3 0.02 0.26 0.27 -0.04 1.80 2.30 1ttkA16 ARG 21 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 1ttkA16 ARG 21 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.58 1ttkA16 ARG 21 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1ttkA16 ARG 21 HD3 0.02 -0.04 0.05 -0.04 3.22 3.21 1ttkA16 SER 22 H 0.02 0.20 -0.05 -0.55 8.46 8.08 1ttkA16 SER 22 HA 0.01 0.03 0.29 -0.75 4.49 4.07 1ttkA16 SER 22 HB2 0.01 0.23 -0.01 -0.04 3.95 4.13 1ttkA16 SER 22 HB3 0.01 0.02 0.16 -0.04 3.93 4.07 1ttkA16 GLY 23 H 0.01 -0.11 -0.68 -0.55 8.43 7.10 1ttkA16 GLY 23 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.67 1ttkA16 GLY 23 HA3 0.00 0.25 0.74 -0.51 4.01 4.49 1ttkA16 LYS 24 H 0.01 0.29 -0.17 -0.55 8.42 8.00 1ttkA16 LYS 24 HA 0.01 0.38 0.54 -0.75 4.32 4.50 1ttkA16 LYS 24 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1ttkA16 LYS 24 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 1ttkA16 LYS 24 HG2 0.01 0.09 -0.22 -0.04 1.46 1.30 1ttkA16 LYS 24 HG3 0.01 -0.12 -0.44 -0.04 1.46 0.86 1ttkA16 LYS 24 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.55 1ttkA16 LYS 24 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.57 1ttkA16 LYS 24 HE2 0.00 0.12 0.04 -0.04 2.99 3.11 1ttkA16 LYS 24 HE3 0.00 -0.07 0.00 -0.04 2.99 2.88 1ttkA16 CYS 25 H 0.02 0.61 -0.12 -0.55 8.50 8.45 1ttkA16 CYS 25 HA 0.03 0.11 0.19 -0.75 4.58 4.16 1ttkA16 CYS 25 HB2 0.02 -0.21 0.20 -0.04 2.97 2.94 1ttkA16 CYS 25 HB3 0.02 0.07 -0.10 -0.04 2.97 2.92