============================================================================= 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 15.114 -1.304 -5.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA11 CYS 1 HA 0.01 0.12 0.25 -0.75 4.58 4.20 1ttkA11 CYS 1 HB2 0.02 -0.15 -0.07 -0.04 2.97 2.72 1ttkA11 CYS 1 HB3 0.01 0.04 -0.02 -0.04 2.97 2.97 1ttkA11 LYS 2 H 0.01 0.27 0.24 -0.55 8.42 8.39 1ttkA11 LYS 2 HA 0.00 0.20 0.87 -0.75 4.32 4.63 1ttkA11 LYS 2 HB2 0.00 -0.07 -0.01 -0.04 1.87 1.75 1ttkA11 LYS 2 HB3 0.00 0.03 -0.09 -0.04 1.79 1.70 1ttkA11 LYS 2 HG2 -0.00 0.11 -0.05 -0.04 1.46 1.48 1ttkA11 LYS 2 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 1ttkA11 LYS 2 HD2 -0.00 -0.00 -0.12 -0.04 1.69 1.52 1ttkA11 LYS 2 HD3 0.00 0.12 -0.66 -0.04 1.68 1.10 1ttkA11 LYS 2 HE2 0.00 0.06 -0.10 -0.04 2.99 2.91 1ttkA11 LYS 2 HE3 0.00 0.01 -0.20 -0.04 2.99 2.76 1ttkA11 GLY 3 H 0.00 0.18 0.16 -0.55 8.43 8.23 1ttkA11 GLY 3 HA2 0.01 0.06 0.52 -0.51 4.01 4.08 1ttkA11 GLY 3 HA3 0.01 0.12 0.31 -0.51 4.01 3.93 1ttkA11 LYS 4 H 0.01 0.14 0.16 -0.55 8.42 8.17 1ttkA11 LYS 4 HA 0.01 -0.14 0.40 -0.75 4.32 3.84 1ttkA11 LYS 4 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 1ttkA11 LYS 4 HB3 0.01 0.01 0.17 -0.04 1.79 1.93 1ttkA11 LYS 4 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 1ttkA11 LYS 4 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1ttkA11 LYS 4 HD2 0.01 -0.06 -0.17 -0.04 1.69 1.43 1ttkA11 LYS 4 HD3 0.01 0.14 -0.56 -0.04 1.68 1.23 1ttkA11 LYS 4 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1ttkA11 LYS 4 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1ttkA11 GLY 5 H 0.01 0.15 0.17 -0.55 8.43 8.20 1ttkA11 GLY 5 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 1ttkA11 GLY 5 HA3 0.00 0.17 0.72 -0.51 4.01 4.39 1ttkA11 ALA 6 H 0.00 0.38 -0.01 -0.55 8.40 8.22 1ttkA11 ALA 6 HA -0.00 0.18 0.69 -0.75 4.34 4.46 1ttkA11 ALA 6 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1ttkA11 LYS 7 H -0.01 0.10 0.15 -0.55 8.42 8.11 1ttkA11 LYS 7 HA -0.01 0.27 0.46 -0.75 4.32 4.29 1ttkA11 LYS 7 HB2 -0.02 0.04 0.04 -0.04 1.87 1.90 1ttkA11 LYS 7 HB3 -0.01 0.03 0.17 -0.04 1.79 1.93 1ttkA11 LYS 7 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.44 1ttkA11 LYS 7 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.36 1ttkA11 LYS 7 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1ttkA11 LYS 7 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1ttkA11 LYS 7 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1ttkA11 LYS 7 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1ttkA11 CYS 8 H -0.03 0.34 0.04 -0.55 8.50 8.31 1ttkA11 CYS 8 HA -0.03 0.16 0.69 -0.75 4.58 4.64 1ttkA11 CYS 8 HB2 -0.05 -0.19 -0.07 -0.04 2.97 2.62 1ttkA11 CYS 8 HB3 -0.02 0.16 -0.48 -0.04 2.97 2.59 1ttkA11 SER 9 H -0.14 0.10 0.09 -0.55 8.46 7.97 1ttkA11 SER 9 HA -0.14 0.26 0.72 -0.75 4.49 4.57 1ttkA11 SER 9 HB2 -0.08 0.27 -0.12 -0.04 3.95 3.97 1ttkA11 SER 9 HB3 -0.13 -0.26 0.18 -0.04 3.93 3.67 1ttkA11 ARG 10 H -0.21 0.32 0.06 -0.55 8.46 8.07 1ttkA11 ARG 10 HA -0.98 0.13 0.61 -0.75 4.34 3.35 1ttkA11 ARG 10 HB2 -0.05 0.12 0.18 -0.04 1.90 2.12 1ttkA11 ARG 10 HB3 -0.13 -0.06 0.03 -0.04 1.80 1.60 1ttkA11 ARG 10 HG2 -0.10 -0.08 0.02 -0.04 1.67 1.47 1ttkA11 ARG 10 HG3 -0.07 0.08 -0.17 -0.04 1.67 1.47 1ttkA11 ARG 10 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1ttkA11 ARG 10 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.18 1ttkA11 LEU 11 H -0.32 -0.21 -0.63 -0.55 8.37 6.66 1ttkA11 LEU 11 HA 0.06 0.26 0.67 -0.75 4.35 4.59 1ttkA11 LEU 11 HB2 -0.05 -0.05 -0.06 -0.04 1.64 1.44 1ttkA11 LEU 11 HB3 -0.00 0.08 0.09 -0.04 1.64 1.77 1ttkA11 LEU 11 HG -0.06 -0.17 -0.40 -0.04 1.64 0.97 1ttkA11 LEU 11 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1ttkA11 LEU 11 HD23 0.02 0.07 0.02 -0.04 0.89 0.96 1ttkA11 MET 12 H -0.29 -0.24 -0.10 -0.55 8.47 7.29 1ttkA11 MET 12 HA 0.09 0.27 0.68 -0.75 4.52 4.81 1ttkA11 MET 12 HB2 -0.04 -0.19 -0.01 -0.04 2.15 1.86 1ttkA11 MET 12 HB3 0.01 0.10 -0.06 -0.04 2.03 2.04 1ttkA11 MET 12 HG2 0.01 0.16 -0.07 -0.04 2.63 2.68 1ttkA11 MET 12 HG3 -0.03 -0.15 -0.51 -0.04 2.56 1.83 1ttkA11 MET 12 HE3 0.00 0.01 -0.05 -0.04 2.10 2.03 1ttkA11 TYR 13 H -0.31 -0.03 0.23 -0.55 8.29 7.63 1ttkA11 TYR 13 HA 0.00 -0.14 0.47 -0.75 4.56 4.13 1ttkA11 TYR 13 HB2 0.00 0.30 -0.03 -0.04 3.06 3.29 1ttkA11 TYR 13 HB3 0.00 -0.05 0.08 -0.04 2.98 2.98 1ttkA11 TYR 13 HD2 0.00 -0.09 -0.38 -0.04 7.15 6.64 1ttkA11 TYR 13 HE2 0.00 0.09 -0.14 -0.04 6.85 6.76 1ttkA11 ASP 14 H -0.03 -0.05 0.03 -0.55 8.40 7.81 1ttkA11 ASP 14 HA 0.03 0.23 0.30 -0.75 4.63 4.44 1ttkA11 ASP 14 HB2 -0.01 -0.04 -0.01 -0.04 2.71 2.61 1ttkA11 ASP 14 HB3 -0.01 -0.06 -0.05 -0.04 2.70 2.54 1ttkA11 CYS 15 H 0.05 -0.20 -0.70 -0.55 8.50 7.10 1ttkA11 CYS 15 HA 0.02 0.02 0.56 -0.75 4.58 4.43 1ttkA11 CYS 15 HB2 0.07 -0.14 -0.06 -0.04 2.97 2.80 1ttkA11 CYS 15 HB3 0.04 0.02 -0.10 -0.04 2.97 2.89 1ttkA11 CYS 16 H 0.02 0.60 0.29 -0.55 8.50 8.86 1ttkA11 CYS 16 HA 0.02 0.16 0.40 -0.75 4.58 4.41 1ttkA11 CYS 16 HB2 0.01 -0.07 0.03 -0.04 2.97 2.91 1ttkA11 CYS 16 HB3 0.01 0.03 -0.02 -0.04 2.97 2.94 1ttkA11 THR 17 H 0.02 0.12 -0.14 -0.55 8.28 7.74 1ttkA11 THR 17 HA 0.02 0.21 0.49 -0.75 4.39 4.35 1ttkA11 THR 17 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 1ttkA11 THR 17 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.08 1ttkA11 GLY 18 H 0.04 0.17 -1.29 -0.55 8.43 6.81 1ttkA11 GLY 18 HA2 0.12 0.05 0.25 -0.51 4.01 3.92 1ttkA11 GLY 18 HA3 0.04 0.10 0.29 -0.51 4.01 3.93 1ttkA11 SER 19 H 0.13 -0.08 -0.33 -0.55 8.46 7.63 1ttkA11 SER 19 HA 0.24 0.13 0.54 -0.75 4.49 4.65 1ttkA11 SER 19 HB2 0.06 -0.00 0.04 -0.04 3.95 4.01 1ttkA11 SER 19 HB3 0.04 0.25 -0.13 -0.04 3.93 4.05 1ttkA11 CYS 20 H 0.31 0.18 0.01 -0.55 8.50 8.45 1ttkA11 CYS 20 HA 0.00 0.05 0.30 -0.75 4.58 4.17 1ttkA11 CYS 20 HB2 -0.23 -0.11 -0.17 -0.04 2.97 2.41 1ttkA11 CYS 20 HB3 -0.29 0.09 -0.24 -0.04 2.97 2.49 1ttkA11 ARG 21 H 0.00 0.49 0.15 -0.55 8.46 8.54 1ttkA11 ARG 21 HA 0.02 0.20 0.82 -0.75 4.34 4.62 1ttkA11 ARG 21 HB2 0.01 0.09 0.32 -0.04 1.90 2.28 1ttkA11 ARG 21 HB3 0.01 0.00 0.15 -0.04 1.80 1.92 1ttkA11 ARG 21 HG2 0.03 0.01 -0.10 -0.04 1.67 1.56 1ttkA11 ARG 21 HG3 0.03 0.15 -0.06 -0.04 1.67 1.75 1ttkA11 ARG 21 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1ttkA11 ARG 21 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1ttkA11 SER 22 H -0.01 0.28 -0.17 -0.55 8.46 8.01 1ttkA11 SER 22 HA -0.02 0.03 0.27 -0.75 4.49 4.02 1ttkA11 SER 22 HB2 -0.00 0.20 -0.07 -0.04 3.95 4.03 1ttkA11 SER 22 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1ttkA11 GLY 23 H -0.02 -0.17 -0.93 -0.55 8.43 6.76 1ttkA11 GLY 23 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.64 1ttkA11 GLY 23 HA3 -0.02 0.24 0.62 -0.51 4.01 4.35 1ttkA11 LYS 24 H -0.01 0.18 -0.09 -0.55 8.42 7.94 1ttkA11 LYS 24 HA -0.01 0.39 0.63 -0.75 4.32 4.58 1ttkA11 LYS 24 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 1ttkA11 LYS 24 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.71 1ttkA11 LYS 24 HG2 -0.00 0.13 -0.21 -0.04 1.46 1.34 1ttkA11 LYS 24 HG3 -0.01 -0.09 -0.37 -0.04 1.46 0.95 1ttkA11 LYS 24 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1ttkA11 LYS 24 HD3 -0.00 0.05 0.00 -0.04 1.68 1.69 1ttkA11 LYS 24 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1ttkA11 LYS 24 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.85 1ttkA11 CYS 25 H 0.00 0.62 -0.00 -0.55 8.50 8.57 1ttkA11 CYS 25 HA 0.02 0.01 0.04 -0.75 4.58 3.90 1ttkA11 CYS 25 HB2 0.01 -0.02 0.10 -0.04 2.97 3.02 1ttkA11 CYS 25 HB3 0.02 -0.03 -0.18 -0.04 2.97 2.73