============================================================================= 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 15.630 -1.433 -6.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA15 CYS 1 HA 0.01 0.00 0.25 -0.75 4.58 4.08 1ttkA15 CYS 1 HB2 0.02 -0.11 0.09 -0.04 2.97 2.93 1ttkA15 CYS 1 HB3 0.01 0.00 0.02 -0.04 2.97 2.96 1ttkA15 LYS 2 H 0.01 0.16 0.43 -0.55 8.42 8.47 1ttkA15 LYS 2 HA 0.01 0.17 0.76 -0.75 4.32 4.50 1ttkA15 LYS 2 HB2 0.01 0.01 -0.10 -0.04 1.87 1.74 1ttkA15 LYS 2 HB3 0.00 -0.12 0.05 -0.04 1.79 1.68 1ttkA15 LYS 2 HG2 0.00 0.11 -0.53 -0.04 1.46 1.01 1ttkA15 LYS 2 HG3 -0.00 0.11 -0.10 -0.04 1.46 1.42 1ttkA15 LYS 2 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1ttkA15 LYS 2 HD3 -0.00 -0.12 0.05 -0.04 1.68 1.57 1ttkA15 LYS 2 HE2 0.00 0.32 0.22 -0.04 2.99 3.49 1ttkA15 LYS 2 HE3 0.00 -0.05 0.08 -0.04 2.99 2.98 1ttkA15 GLY 3 H 0.00 0.13 0.13 -0.55 8.43 8.15 1ttkA15 GLY 3 HA2 0.01 0.09 0.52 -0.51 4.01 4.12 1ttkA15 GLY 3 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 1ttkA15 LYS 4 H 0.01 0.13 0.15 -0.55 8.42 8.15 1ttkA15 LYS 4 HA 0.01 0.00 0.44 -0.75 4.32 4.02 1ttkA15 LYS 4 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 1ttkA15 LYS 4 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1ttkA15 LYS 4 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1ttkA15 LYS 4 HG3 0.01 0.07 -0.15 -0.04 1.46 1.35 1ttkA15 LYS 4 HD2 0.01 -0.21 0.12 -0.04 1.69 1.57 1ttkA15 LYS 4 HD3 0.01 0.13 0.10 -0.04 1.68 1.88 1ttkA15 LYS 4 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1ttkA15 LYS 4 HE3 0.01 0.10 0.01 -0.04 2.99 3.08 1ttkA15 GLY 5 H 0.01 0.20 0.14 -0.55 8.43 8.23 1ttkA15 GLY 5 HA2 0.01 0.11 0.19 -0.51 4.01 3.81 1ttkA15 GLY 5 HA3 0.01 0.06 0.37 -0.51 4.01 3.93 1ttkA15 ALA 6 H 0.01 0.20 -0.65 -0.55 8.40 7.41 1ttkA15 ALA 6 HA 0.00 0.16 0.60 -0.75 4.34 4.35 1ttkA15 ALA 6 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 1ttkA15 LYS 7 H -0.00 0.08 0.12 -0.55 8.42 8.07 1ttkA15 LYS 7 HA -0.01 0.24 0.46 -0.75 4.32 4.26 1ttkA15 LYS 7 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 1ttkA15 LYS 7 HB3 -0.01 0.01 0.15 -0.04 1.79 1.91 1ttkA15 LYS 7 HG2 -0.00 -0.08 0.11 -0.04 1.46 1.44 1ttkA15 LYS 7 HG3 -0.01 0.01 -0.06 -0.04 1.46 1.36 1ttkA15 LYS 7 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1ttkA15 LYS 7 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1ttkA15 LYS 7 HE2 -0.01 0.01 0.04 -0.04 2.99 3.00 1ttkA15 LYS 7 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.97 1ttkA15 CYS 8 H -0.02 0.38 0.10 -0.55 8.50 8.41 1ttkA15 CYS 8 HA -0.02 0.20 0.60 -0.75 4.58 4.60 1ttkA15 CYS 8 HB2 -0.01 -0.21 -0.14 -0.04 2.97 2.57 1ttkA15 CYS 8 HB3 -0.00 0.20 -0.45 -0.04 2.97 2.68 1ttkA15 SER 9 H -0.09 0.10 0.07 -0.55 8.46 7.99 1ttkA15 SER 9 HA -0.13 0.29 0.79 -0.75 4.49 4.69 1ttkA15 SER 9 HB2 -0.14 -0.24 0.20 -0.04 3.95 3.73 1ttkA15 SER 9 HB3 -0.15 0.06 0.09 -0.04 3.93 3.89 1ttkA15 ARG 10 H -0.18 0.32 0.03 -0.55 8.46 8.08 1ttkA15 ARG 10 HA -0.52 0.12 0.60 -0.75 4.34 3.78 1ttkA15 ARG 10 HB2 -0.04 0.11 0.19 -0.04 1.90 2.13 1ttkA15 ARG 10 HB3 -0.08 -0.10 0.01 -0.04 1.80 1.59 1ttkA15 ARG 10 HG2 -0.09 -0.05 0.02 -0.04 1.67 1.50 1ttkA15 ARG 10 HG3 -0.08 0.07 -0.09 -0.04 1.67 1.53 1ttkA15 ARG 10 HD2 -0.02 0.04 0.03 -0.04 3.22 3.24 1ttkA15 ARG 10 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1ttkA15 LEU 11 H -0.62 -0.36 -0.83 -0.55 8.37 6.02 1ttkA15 LEU 11 HA -0.03 0.20 0.54 -0.75 4.35 4.31 1ttkA15 LEU 11 HB2 -0.02 0.07 0.05 -0.04 1.64 1.69 1ttkA15 LEU 11 HB3 -0.07 0.09 -0.18 -0.04 1.64 1.45 1ttkA15 LEU 11 HG -0.08 0.06 -0.26 -0.04 1.64 1.32 1ttkA15 LEU 11 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.81 1ttkA15 LEU 11 HD23 -0.14 -0.07 -0.11 -0.04 0.89 0.54 1ttkA15 MET 12 H -0.38 -0.42 0.02 -0.55 8.47 7.14 1ttkA15 MET 12 HA 0.05 0.29 0.80 -0.75 4.52 4.91 1ttkA15 MET 12 HB2 -0.05 0.02 -0.06 -0.04 2.15 2.03 1ttkA15 MET 12 HB3 -0.07 -0.14 0.01 -0.04 2.03 1.80 1ttkA15 MET 12 HG2 0.01 0.06 0.03 -0.04 2.63 2.70 1ttkA15 MET 12 HG3 -0.01 0.01 -0.05 -0.04 2.56 2.48 1ttkA15 MET 12 HE3 0.00 0.01 -0.06 -0.04 2.10 2.01 1ttkA15 TYR 13 H -0.46 -0.15 0.23 -0.55 8.29 7.36 1ttkA15 TYR 13 HA 0.00 -0.08 0.52 -0.75 4.56 4.24 1ttkA15 TYR 13 HB2 0.00 0.27 0.00 -0.04 3.06 3.29 1ttkA15 TYR 13 HB3 0.00 0.10 0.26 -0.04 2.98 3.30 1ttkA15 TYR 13 HD2 0.00 -0.09 -0.21 -0.04 7.15 6.80 1ttkA15 TYR 13 HE2 0.00 0.09 -0.09 -0.04 6.85 6.80 1ttkA15 ASP 14 H -0.03 -0.10 0.04 -0.55 8.40 7.76 1ttkA15 ASP 14 HA 0.03 0.23 0.28 -0.75 4.63 4.42 1ttkA15 ASP 14 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 1ttkA15 ASP 14 HB3 -0.02 -0.11 -0.06 -0.04 2.70 2.48 1ttkA15 CYS 15 H 0.07 -0.08 -1.07 -0.55 8.50 6.87 1ttkA15 CYS 15 HA 0.02 0.09 0.41 -0.75 4.58 4.35 1ttkA15 CYS 15 HB2 0.08 0.23 -0.44 -0.04 2.97 2.79 1ttkA15 CYS 15 HB3 0.04 -0.03 -0.44 -0.04 2.97 2.50 1ttkA15 CYS 16 H 0.02 0.26 0.37 -0.55 8.50 8.61 1ttkA15 CYS 16 HA 0.02 0.07 0.34 -0.75 4.58 4.26 1ttkA15 CYS 16 HB2 0.01 -0.04 0.04 -0.04 2.97 2.94 1ttkA15 CYS 16 HB3 0.01 -0.02 0.00 -0.04 2.97 2.92 1ttkA15 THR 17 H 0.02 0.13 -0.36 -0.55 8.28 7.52 1ttkA15 THR 17 HA 0.01 0.21 0.76 -0.75 4.39 4.61 1ttkA15 THR 17 HB 0.01 0.03 -0.02 -0.04 4.32 4.29 1ttkA15 THR 17 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1ttkA15 GLY 18 H 0.02 0.53 -0.21 -0.55 8.43 8.22 1ttkA15 GLY 18 HA2 0.01 0.02 0.25 -0.51 4.01 3.79 1ttkA15 GLY 18 HA3 0.02 0.07 0.84 -0.51 4.01 4.43 1ttkA15 SER 19 H 0.05 0.18 0.17 -0.55 8.46 8.31 1ttkA15 SER 19 HA 0.24 0.15 0.81 -0.75 4.49 4.94 1ttkA15 SER 19 HB2 0.19 0.01 0.08 -0.04 3.95 4.18 1ttkA15 SER 19 HB3 -0.01 0.07 -0.05 -0.04 3.93 3.90 1ttkA15 CYS 20 H 0.34 0.16 0.10 -0.55 8.50 8.56 1ttkA15 CYS 20 HA 0.03 0.10 0.28 -0.75 4.58 4.24 1ttkA15 CYS 20 HB2 -0.08 -0.10 -0.21 -0.04 2.97 2.54 1ttkA15 CYS 20 HB3 -0.10 0.05 -0.31 -0.04 2.97 2.57 1ttkA15 ARG 21 H 0.02 0.47 -0.01 -0.55 8.46 8.38 1ttkA15 ARG 21 HA 0.03 0.17 0.81 -0.75 4.34 4.60 1ttkA15 ARG 21 HB2 0.01 0.13 0.34 -0.04 1.90 2.33 1ttkA15 ARG 21 HB3 0.02 -0.00 0.14 -0.04 1.80 1.92 1ttkA15 ARG 21 HG2 0.03 -0.04 0.04 -0.04 1.67 1.65 1ttkA15 ARG 21 HG3 0.02 0.04 0.05 -0.04 1.67 1.73 1ttkA15 ARG 21 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1ttkA15 ARG 21 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1ttkA15 SER 22 H 0.01 0.28 -0.18 -0.55 8.46 8.03 1ttkA15 SER 22 HA -0.01 0.03 0.25 -0.75 4.49 4.00 1ttkA15 SER 22 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 1ttkA15 SER 22 HB3 0.00 0.00 -0.04 -0.04 3.93 3.86 1ttkA15 GLY 23 H -0.01 -0.15 -0.93 -0.55 8.43 6.79 1ttkA15 GLY 23 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.63 1ttkA15 GLY 23 HA3 -0.01 0.24 0.63 -0.51 4.01 4.36 1ttkA15 LYS 24 H -0.00 0.32 -0.08 -0.55 8.42 8.11 1ttkA15 LYS 24 HA -0.00 0.39 0.57 -0.75 4.32 4.52 1ttkA15 LYS 24 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 1ttkA15 LYS 24 HB3 0.00 0.08 -0.06 -0.04 1.79 1.77 1ttkA15 LYS 24 HG2 -0.00 0.09 -0.22 -0.04 1.46 1.29 1ttkA15 LYS 24 HG3 -0.00 -0.12 -0.42 -0.04 1.46 0.88 1ttkA15 LYS 24 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 1ttkA15 LYS 24 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1ttkA15 LYS 24 HE2 0.00 -0.03 0.04 -0.04 2.99 2.97 1ttkA15 LYS 24 HE3 0.00 0.12 0.05 -0.04 2.99 3.12 1ttkA15 CYS 25 H 0.01 0.59 -0.11 -0.55 8.50 8.43 1ttkA15 CYS 25 HA 0.03 0.13 0.12 -0.75 4.58 4.10 1ttkA15 CYS 25 HB2 0.01 -0.21 0.20 -0.04 2.97 2.93 1ttkA15 CYS 25 HB3 0.02 0.07 -0.12 -0.04 2.97 2.90