============================================================================= 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 15.539 -1.011 -6.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA12 CYS 1 HA 0.02 0.09 0.20 -0.75 4.58 4.13 1ttkA12 CYS 1 HB2 0.02 -0.21 0.04 -0.04 2.97 2.77 1ttkA12 CYS 1 HB3 0.01 0.02 0.01 -0.04 2.97 2.97 1ttkA12 LYS 2 H 0.02 -0.10 0.43 -0.55 8.42 8.21 1ttkA12 LYS 2 HA 0.01 0.18 0.80 -0.75 4.32 4.56 1ttkA12 LYS 2 HB2 0.02 -0.12 -0.10 -0.04 1.87 1.63 1ttkA12 LYS 2 HB3 0.01 -0.08 0.04 -0.04 1.79 1.73 1ttkA12 LYS 2 HG2 0.01 0.03 -0.54 -0.04 1.46 0.92 1ttkA12 LYS 2 HG3 0.01 0.16 -0.09 -0.04 1.46 1.50 1ttkA12 LYS 2 HD2 0.01 -0.12 0.03 -0.04 1.69 1.57 1ttkA12 LYS 2 HD3 0.01 0.17 0.21 -0.04 1.68 2.02 1ttkA12 LYS 2 HE2 0.01 -0.09 -0.07 -0.04 2.99 2.79 1ttkA12 LYS 2 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1ttkA12 GLY 3 H 0.01 0.18 0.14 -0.55 8.43 8.21 1ttkA12 GLY 3 HA2 0.01 0.08 0.68 -0.51 4.01 4.27 1ttkA12 GLY 3 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 1ttkA12 LYS 4 H 0.01 0.14 0.15 -0.55 8.42 8.16 1ttkA12 LYS 4 HA 0.01 -0.09 0.41 -0.75 4.32 3.89 1ttkA12 LYS 4 HB2 0.00 0.10 0.04 -0.04 1.87 1.97 1ttkA12 LYS 4 HB3 0.00 0.02 0.15 -0.04 1.79 1.93 1ttkA12 LYS 4 HG2 0.00 0.04 -0.06 -0.04 1.46 1.41 1ttkA12 LYS 4 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 1ttkA12 LYS 4 HD2 0.00 0.01 0.13 -0.04 1.69 1.79 1ttkA12 LYS 4 HD3 0.00 -0.15 0.13 -0.04 1.68 1.63 1ttkA12 LYS 4 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1ttkA12 LYS 4 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 1ttkA12 GLY 5 H 0.01 0.20 0.08 -0.55 8.43 8.18 1ttkA12 GLY 5 HA2 0.01 0.12 0.18 -0.51 4.01 3.81 1ttkA12 GLY 5 HA3 0.01 0.07 0.40 -0.51 4.01 3.98 1ttkA12 ALA 6 H 0.01 0.25 -0.61 -0.55 8.40 7.51 1ttkA12 ALA 6 HA 0.01 0.16 0.69 -0.75 4.34 4.43 1ttkA12 ALA 6 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1ttkA12 LYS 7 H 0.01 0.08 0.15 -0.55 8.42 8.10 1ttkA12 LYS 7 HA 0.01 0.22 0.45 -0.75 4.32 4.24 1ttkA12 LYS 7 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1ttkA12 LYS 7 HB3 0.00 0.02 0.17 -0.04 1.79 1.94 1ttkA12 LYS 7 HG2 0.01 -0.11 0.11 -0.04 1.46 1.43 1ttkA12 LYS 7 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1ttkA12 LYS 7 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1ttkA12 LYS 7 HD3 0.00 0.00 0.06 -0.04 1.68 1.70 1ttkA12 LYS 7 HE2 0.00 0.05 0.01 -0.04 2.99 3.02 1ttkA12 LYS 7 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ttkA12 CYS 8 H 0.01 0.41 0.09 -0.55 8.50 8.46 1ttkA12 CYS 8 HA 0.02 0.19 0.55 -0.75 4.58 4.59 1ttkA12 CYS 8 HB2 0.06 -0.19 -0.14 -0.04 2.97 2.67 1ttkA12 CYS 8 HB3 0.04 0.22 -0.42 -0.04 2.97 2.76 1ttkA12 SER 9 H 0.02 0.12 0.03 -0.55 8.46 8.08 1ttkA12 SER 9 HA -0.05 0.23 0.83 -0.75 4.49 4.75 1ttkA12 SER 9 HB2 -0.10 0.01 -0.01 -0.04 3.95 3.81 1ttkA12 SER 9 HB3 -0.04 0.22 -0.15 -0.04 3.93 3.92 1ttkA12 ARG 10 H -0.08 0.30 0.11 -0.55 8.46 8.24 1ttkA12 ARG 10 HA -0.09 0.12 0.56 -0.75 4.34 4.18 1ttkA12 ARG 10 HB2 -0.05 0.06 0.06 -0.04 1.90 1.94 1ttkA12 ARG 10 HB3 0.02 0.12 0.13 -0.04 1.80 2.03 1ttkA12 ARG 10 HG2 0.09 0.03 -0.12 -0.04 1.67 1.63 1ttkA12 ARG 10 HG3 0.01 -0.09 -0.04 -0.04 1.67 1.51 1ttkA12 ARG 10 HD2 0.04 0.12 0.02 -0.04 3.22 3.36 1ttkA12 ARG 10 HD3 0.03 -0.18 0.05 -0.04 3.22 3.08 1ttkA12 LEU 11 H -0.26 -0.06 -0.39 -0.55 8.37 7.11 1ttkA12 LEU 11 HA -0.29 0.27 0.76 -0.75 4.35 4.33 1ttkA12 LEU 11 HB2 -0.11 -0.03 -0.01 -0.04 1.64 1.45 1ttkA12 LEU 11 HB3 -0.10 0.08 0.14 -0.04 1.64 1.72 1ttkA12 LEU 11 HG -0.10 -0.17 -0.31 -0.04 1.64 1.02 1ttkA12 LEU 11 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.84 1ttkA12 LEU 11 HD23 -0.06 0.07 -0.02 -0.04 0.89 0.84 1ttkA12 MET 12 H -0.50 -0.17 -0.17 -0.55 8.47 7.08 1ttkA12 MET 12 HA -0.11 0.22 0.52 -0.75 4.52 4.40 1ttkA12 MET 12 HB2 -0.08 0.12 -0.24 -0.04 2.15 1.91 1ttkA12 MET 12 HB3 -0.09 -0.14 -0.11 -0.04 2.03 1.65 1ttkA12 MET 12 HG2 -0.02 -0.01 -0.11 -0.04 2.63 2.45 1ttkA12 MET 12 HG3 -0.03 0.07 0.06 -0.04 2.56 2.63 1ttkA12 MET 12 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.95 1ttkA12 TYR 13 H -0.50 -0.10 0.13 -0.55 8.29 7.27 1ttkA12 TYR 13 HA 0.00 -0.06 0.43 -0.75 4.56 4.17 1ttkA12 TYR 13 HB2 0.00 0.16 -0.07 -0.04 3.06 3.11 1ttkA12 TYR 13 HB3 0.00 0.15 0.26 -0.04 2.98 3.35 1ttkA12 TYR 13 HD2 0.00 -0.08 0.04 -0.04 7.15 7.07 1ttkA12 TYR 13 HE2 0.00 0.01 0.05 -0.04 6.85 6.87 1ttkA12 ASP 14 H 0.04 -0.07 -0.13 -0.55 8.40 7.68 1ttkA12 ASP 14 HA 0.04 0.25 0.38 -0.75 4.63 4.54 1ttkA12 ASP 14 HB2 0.00 -0.00 -0.06 -0.04 2.71 2.61 1ttkA12 ASP 14 HB3 0.01 -0.09 -0.05 -0.04 2.70 2.53 1ttkA12 CYS 15 H 0.09 0.08 -1.37 -0.55 8.50 6.75 1ttkA12 CYS 15 HA 0.03 0.08 0.61 -0.75 4.58 4.55 1ttkA12 CYS 15 HB2 0.06 0.01 -0.36 -0.04 2.97 2.64 1ttkA12 CYS 15 HB3 0.03 -0.02 -0.31 -0.04 2.97 2.63 1ttkA12 CYS 16 H 0.02 0.20 0.29 -0.55 8.50 8.46 1ttkA12 CYS 16 HA 0.01 0.11 0.37 -0.75 4.58 4.32 1ttkA12 CYS 16 HB2 0.01 0.08 0.11 -0.04 2.97 3.13 1ttkA12 CYS 16 HB3 0.01 -0.01 -0.06 -0.04 2.97 2.86 1ttkA12 THR 17 H 0.01 0.21 -0.33 -0.55 8.28 7.62 1ttkA12 THR 17 HA -0.00 0.14 0.44 -0.75 4.39 4.21 1ttkA12 THR 17 HB 0.00 -0.04 0.12 -0.04 4.32 4.37 1ttkA12 THR 17 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 1ttkA12 GLY 18 H -0.00 0.41 -1.09 -0.55 8.43 7.20 1ttkA12 GLY 18 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 1ttkA12 GLY 18 HA3 -0.04 0.10 0.79 -0.51 4.01 4.35 1ttkA12 SER 19 H -0.03 0.23 -0.05 -0.55 8.46 8.06 1ttkA12 SER 19 HA -0.02 0.13 0.67 -0.75 4.49 4.52 1ttkA12 SER 19 HB2 -0.46 -0.08 0.16 -0.04 3.95 3.53 1ttkA12 SER 19 HB3 -0.37 0.11 -0.17 -0.04 3.93 3.46 1ttkA12 CYS 20 H 0.31 0.18 0.14 -0.55 8.50 8.58 1ttkA12 CYS 20 HA 0.09 0.11 0.45 -0.75 4.58 4.47 1ttkA12 CYS 20 HB2 0.20 -0.05 -0.18 -0.04 2.97 2.90 1ttkA12 CYS 20 HB3 0.27 0.06 -0.19 -0.04 2.97 3.07 1ttkA12 ARG 21 H 0.05 0.33 -0.23 -0.55 8.46 8.05 1ttkA12 ARG 21 HA 0.04 0.08 0.73 -0.75 4.34 4.44 1ttkA12 ARG 21 HB2 0.02 0.29 0.21 -0.04 1.90 2.38 1ttkA12 ARG 21 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1ttkA12 ARG 21 HG2 0.01 0.07 -0.13 -0.04 1.67 1.58 1ttkA12 ARG 21 HG3 0.02 -0.15 -0.57 -0.04 1.67 0.92 1ttkA12 ARG 21 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 1ttkA12 ARG 21 HD3 0.01 0.10 -0.04 -0.04 3.22 3.25 1ttkA12 SER 22 H 0.04 0.15 -0.02 -0.55 8.46 8.08 1ttkA12 SER 22 HA 0.02 0.02 0.30 -0.75 4.49 4.08 1ttkA12 SER 22 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 1ttkA12 SER 22 HB3 0.01 0.23 0.06 -0.04 3.93 4.19 1ttkA12 GLY 23 H 0.03 -0.04 -0.20 -0.55 8.43 7.67 1ttkA12 GLY 23 HA2 0.01 0.01 0.18 -0.51 4.01 3.70 1ttkA12 GLY 23 HA3 0.01 0.17 0.42 -0.51 4.01 4.10 1ttkA12 LYS 24 H 0.02 0.18 -0.91 -0.55 8.42 7.17 1ttkA12 LYS 24 HA 0.02 0.28 0.37 -0.75 4.32 4.24 1ttkA12 LYS 24 HB2 0.01 0.14 0.04 -0.04 1.87 2.02 1ttkA12 LYS 24 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 1ttkA12 LYS 24 HG2 0.01 0.05 -0.21 -0.04 1.46 1.27 1ttkA12 LYS 24 HG3 0.01 0.01 -0.41 -0.04 1.46 1.02 1ttkA12 LYS 24 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1ttkA12 LYS 24 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1ttkA12 LYS 24 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1ttkA12 LYS 24 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1ttkA12 CYS 25 H 0.02 0.72 -0.10 -0.55 8.50 8.59 1ttkA12 CYS 25 HA 0.04 0.04 0.22 -0.75 4.58 4.13 1ttkA12 CYS 25 HB2 0.02 -0.08 0.10 -0.04 2.97 2.97 1ttkA12 CYS 25 HB3 0.02 0.06 -0.13 -0.04 2.97 2.88