============================================================================= 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 15.543 -0.758 -6.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA4 CYS 1 HA 0.01 0.10 0.25 -0.75 4.58 4.19 1ttkA4 CYS 1 HB2 0.02 -0.12 0.02 -0.04 2.97 2.85 1ttkA4 CYS 1 HB3 0.01 0.01 -0.02 -0.04 2.97 2.93 1ttkA4 LYS 2 H 0.02 0.26 0.26 -0.55 8.42 8.41 1ttkA4 LYS 2 HA 0.01 0.18 0.87 -0.75 4.32 4.62 1ttkA4 LYS 2 HB2 0.02 -0.05 0.01 -0.04 1.87 1.80 1ttkA4 LYS 2 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 1ttkA4 LYS 2 HG2 0.01 0.14 -0.08 -0.04 1.46 1.49 1ttkA4 LYS 2 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 1ttkA4 LYS 2 HD2 0.01 0.03 -0.64 -0.04 1.69 1.05 1ttkA4 LYS 2 HD3 0.01 -0.04 -0.18 -0.04 1.68 1.42 1ttkA4 LYS 2 HE2 0.00 -0.05 -0.13 -0.04 2.99 2.77 1ttkA4 LYS 2 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 1ttkA4 GLY 3 H 0.01 0.12 0.15 -0.55 8.43 8.16 1ttkA4 GLY 3 HA2 0.01 0.08 0.44 -0.51 4.01 4.03 1ttkA4 GLY 3 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1ttkA4 LYS 4 H 0.01 0.15 0.18 -0.55 8.42 8.20 1ttkA4 LYS 4 HA 0.01 0.03 0.59 -0.75 4.32 4.20 1ttkA4 LYS 4 HB2 0.00 0.00 0.14 -0.04 1.87 1.98 1ttkA4 LYS 4 HB3 0.00 -0.01 0.19 -0.04 1.79 1.94 1ttkA4 LYS 4 HG2 0.00 0.08 0.05 -0.04 1.46 1.56 1ttkA4 LYS 4 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1ttkA4 LYS 4 HD2 0.00 0.02 -0.61 -0.04 1.69 1.06 1ttkA4 LYS 4 HD3 0.00 0.03 -0.12 -0.04 1.68 1.56 1ttkA4 LYS 4 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 1ttkA4 LYS 4 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ttkA4 GLY 5 H 0.01 0.35 0.20 -0.55 8.43 8.45 1ttkA4 GLY 5 HA2 0.01 0.05 0.28 -0.51 4.01 3.85 1ttkA4 GLY 5 HA3 0.01 0.10 0.47 -0.51 4.01 4.08 1ttkA4 ALA 6 H 0.01 0.21 -0.67 -0.55 8.40 7.40 1ttkA4 ALA 6 HA 0.01 0.14 0.56 -0.75 4.34 4.30 1ttkA4 ALA 6 HB3 0.01 0.03 -0.01 -0.04 1.41 1.41 1ttkA4 LYS 7 H 0.01 0.07 0.14 -0.55 8.42 8.07 1ttkA4 LYS 7 HA 0.01 0.28 0.47 -0.75 4.32 4.32 1ttkA4 LYS 7 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 1ttkA4 LYS 7 HB3 0.00 0.01 0.16 -0.04 1.79 1.92 1ttkA4 LYS 7 HG2 0.00 -0.09 0.09 -0.04 1.46 1.42 1ttkA4 LYS 7 HG3 0.00 0.00 -0.15 -0.04 1.46 1.27 1ttkA4 LYS 7 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1ttkA4 LYS 7 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1ttkA4 LYS 7 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1ttkA4 LYS 7 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1ttkA4 CYS 8 H 0.01 0.37 0.12 -0.55 8.50 8.46 1ttkA4 CYS 8 HA 0.01 0.17 0.53 -0.75 4.58 4.53 1ttkA4 CYS 8 HB2 0.06 -0.20 -0.11 -0.04 2.97 2.68 1ttkA4 CYS 8 HB3 0.03 0.23 -0.54 -0.04 2.97 2.66 1ttkA4 SER 9 H 0.01 0.11 0.04 -0.55 8.46 8.07 1ttkA4 SER 9 HA -0.06 0.27 0.87 -0.75 4.49 4.81 1ttkA4 SER 9 HB2 -0.10 -0.25 0.18 -0.04 3.95 3.74 1ttkA4 SER 9 HB3 -0.13 0.06 0.02 -0.04 3.93 3.85 1ttkA4 ARG 10 H -0.08 0.31 0.08 -0.55 8.46 8.22 1ttkA4 ARG 10 HA -0.02 0.09 0.44 -0.75 4.34 4.10 1ttkA4 ARG 10 HB2 -0.05 0.06 0.03 -0.04 1.90 1.90 1ttkA4 ARG 10 HB3 0.01 0.09 0.10 -0.04 1.80 1.96 1ttkA4 ARG 10 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.52 1ttkA4 ARG 10 HG3 0.01 0.11 -0.05 -0.04 1.67 1.70 1ttkA4 ARG 10 HD2 0.10 -0.02 -0.27 -0.04 3.22 2.99 1ttkA4 ARG 10 HD3 0.05 -0.23 -0.11 -0.04 3.22 2.89 1ttkA4 LEU 11 H -0.29 -0.10 -0.52 -0.55 8.37 6.92 1ttkA4 LEU 11 HA -0.31 0.27 0.74 -0.75 4.35 4.30 1ttkA4 LEU 11 HB2 -0.10 0.07 0.13 -0.04 1.64 1.70 1ttkA4 LEU 11 HB3 -0.10 0.05 -0.10 -0.04 1.64 1.44 1ttkA4 LEU 11 HG -0.11 -0.16 -0.05 -0.04 1.64 1.28 1ttkA4 LEU 11 HD13 -0.10 0.01 -0.24 -0.04 0.93 0.56 1ttkA4 LEU 11 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 1ttkA4 MET 12 H -0.62 -0.09 -0.11 -0.55 8.47 7.11 1ttkA4 MET 12 HA -0.11 0.23 0.62 -0.75 4.52 4.50 1ttkA4 MET 12 HB2 -0.10 0.06 -0.21 -0.04 2.15 1.87 1ttkA4 MET 12 HB3 -0.10 -0.16 -0.05 -0.04 2.03 1.68 1ttkA4 MET 12 HG2 -0.02 0.04 -0.16 -0.04 2.63 2.45 1ttkA4 MET 12 HG3 -0.03 0.07 0.05 -0.04 2.56 2.61 1ttkA4 MET 12 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 1ttkA4 TYR 13 H -0.43 -0.01 0.21 -0.55 8.29 7.51 1ttkA4 TYR 13 HA 0.00 -0.10 0.39 -0.75 4.56 4.10 1ttkA4 TYR 13 HB2 0.00 0.26 0.04 -0.04 3.06 3.32 1ttkA4 TYR 13 HB3 0.00 0.17 0.31 -0.04 2.98 3.42 1ttkA4 TYR 13 HD2 0.00 -0.06 -0.02 -0.04 7.15 7.02 1ttkA4 TYR 13 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 1ttkA4 ASP 14 H 0.01 -0.09 -0.05 -0.55 8.40 7.73 1ttkA4 ASP 14 HA 0.03 0.24 0.31 -0.75 4.63 4.45 1ttkA4 ASP 14 HB2 -0.01 -0.02 -0.03 -0.04 2.71 2.61 1ttkA4 ASP 14 HB3 0.01 -0.08 -0.05 -0.04 2.70 2.53 1ttkA4 CYS 15 H 0.08 -0.07 -1.15 -0.55 8.50 6.81 1ttkA4 CYS 15 HA 0.03 0.00 0.50 -0.75 4.58 4.35 1ttkA4 CYS 15 HB2 0.06 0.02 -0.35 -0.04 2.97 2.66 1ttkA4 CYS 15 HB3 0.03 -0.05 -0.19 -0.04 2.97 2.71 1ttkA4 CYS 16 H 0.02 0.50 0.30 -0.55 8.50 8.78 1ttkA4 CYS 16 HA 0.01 0.11 0.37 -0.75 4.58 4.32 1ttkA4 CYS 16 HB2 0.01 -0.03 0.04 -0.04 2.97 2.95 1ttkA4 CYS 16 HB3 0.01 -0.02 -0.02 -0.04 2.97 2.89 1ttkA4 THR 17 H 0.01 0.15 -0.26 -0.55 8.28 7.63 1ttkA4 THR 17 HA 0.00 0.16 0.49 -0.75 4.39 4.29 1ttkA4 THR 17 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1ttkA4 THR 17 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1ttkA4 GLY 18 H 0.01 0.42 -1.00 -0.55 8.43 7.32 1ttkA4 GLY 18 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 1ttkA4 GLY 18 HA3 -0.02 0.08 0.62 -0.51 4.01 4.18 1ttkA4 SER 19 H -0.01 0.24 -0.13 -0.55 8.46 8.02 1ttkA4 SER 19 HA 0.04 0.17 0.81 -0.75 4.49 4.76 1ttkA4 SER 19 HB2 -0.28 -0.04 0.17 -0.04 3.95 3.76 1ttkA4 SER 19 HB3 -0.24 0.08 -0.14 -0.04 3.93 3.59 1ttkA4 CYS 20 H 0.28 0.23 0.19 -0.55 8.50 8.64 1ttkA4 CYS 20 HA 0.09 0.20 0.65 -0.75 4.58 4.77 1ttkA4 CYS 20 HB2 0.19 -0.14 -0.13 -0.04 2.97 2.84 1ttkA4 CYS 20 HB3 0.31 0.10 -0.16 -0.04 2.97 3.17 1ttkA4 ARG 21 H 0.05 0.49 0.10 -0.55 8.46 8.55 1ttkA4 ARG 21 HA 0.05 0.09 0.71 -0.75 4.34 4.44 1ttkA4 ARG 21 HB2 0.02 0.02 0.05 -0.04 1.90 1.95 1ttkA4 ARG 21 HB3 0.02 0.09 -0.12 -0.04 1.80 1.74 1ttkA4 ARG 21 HG2 0.02 -0.07 -0.06 -0.04 1.67 1.53 1ttkA4 ARG 21 HG3 0.02 -0.05 0.12 -0.04 1.67 1.71 1ttkA4 ARG 21 HD2 0.01 -0.00 -0.08 -0.04 3.22 3.11 1ttkA4 ARG 21 HD3 0.01 0.08 -0.08 -0.04 3.22 3.19 1ttkA4 SER 22 H 0.05 0.21 0.05 -0.55 8.46 8.22 1ttkA4 SER 22 HA 0.02 0.05 0.32 -0.75 4.49 4.13 1ttkA4 SER 22 HB2 0.02 -0.01 -0.08 -0.04 3.95 3.84 1ttkA4 SER 22 HB3 0.01 0.21 0.04 -0.04 3.93 4.16 1ttkA4 GLY 23 H 0.03 -0.10 -0.71 -0.55 8.43 7.11 1ttkA4 GLY 23 HA2 0.01 -0.04 0.19 -0.51 4.01 3.65 1ttkA4 GLY 23 HA3 0.01 0.26 0.76 -0.51 4.01 4.53 1ttkA4 LYS 24 H 0.02 0.28 -0.10 -0.55 8.42 8.07 1ttkA4 LYS 24 HA 0.02 0.36 0.54 -0.75 4.32 4.49 1ttkA4 LYS 24 HB2 0.01 0.03 0.00 -0.04 1.87 1.88 1ttkA4 LYS 24 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 1ttkA4 LYS 24 HG2 0.01 0.08 -0.24 -0.04 1.46 1.26 1ttkA4 LYS 24 HG3 0.01 -0.11 -0.39 -0.04 1.46 0.93 1ttkA4 LYS 24 HD2 0.01 0.09 -0.00 -0.04 1.69 1.74 1ttkA4 LYS 24 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1ttkA4 LYS 24 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1ttkA4 LYS 24 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ttkA4 CYS 25 H 0.02 0.41 -0.07 -0.55 8.50 8.30 1ttkA4 CYS 25 HA 0.04 0.16 0.43 -0.75 4.58 4.45 1ttkA4 CYS 25 HB2 0.02 -0.20 0.30 -0.04 2.97 3.05 1ttkA4 CYS 25 HB3 0.02 0.04 0.05 -0.04 2.97 3.04