============================================================================= 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 15.637 -1.921 -5.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA13 CYS 1 HA 0.02 -0.12 0.05 -0.75 4.58 3.77 1ttkA13 CYS 1 HB2 0.02 -0.24 -0.17 -0.04 2.97 2.55 1ttkA13 CYS 1 HB3 0.02 0.09 -0.03 -0.04 2.97 3.01 1ttkA13 LYS 2 H 0.02 -0.15 -0.11 -0.55 8.42 7.62 1ttkA13 LYS 2 HA 0.01 0.15 0.70 -0.75 4.32 4.42 1ttkA13 LYS 2 HB2 0.01 0.23 0.10 -0.04 1.87 2.17 1ttkA13 LYS 2 HB3 0.00 -0.20 0.21 -0.04 1.79 1.76 1ttkA13 LYS 2 HG2 0.00 0.02 -0.54 -0.04 1.46 0.91 1ttkA13 LYS 2 HG3 0.00 -0.06 -0.01 -0.04 1.46 1.35 1ttkA13 LYS 2 HD2 0.00 0.18 0.25 -0.04 1.69 2.08 1ttkA13 LYS 2 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1ttkA13 LYS 2 HE2 0.00 -0.13 0.15 -0.04 2.99 2.97 1ttkA13 LYS 2 HE3 0.00 0.00 0.08 -0.04 2.99 3.03 1ttkA13 GLY 3 H 0.01 0.13 0.16 -0.55 8.43 8.18 1ttkA13 GLY 3 HA2 0.01 0.06 0.52 -0.51 4.01 4.08 1ttkA13 GLY 3 HA3 0.01 0.09 0.34 -0.51 4.01 3.93 1ttkA13 LYS 4 H 0.01 0.10 0.15 -0.55 8.42 8.13 1ttkA13 LYS 4 HA 0.01 0.00 0.39 -0.75 4.32 3.98 1ttkA13 LYS 4 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1ttkA13 LYS 4 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 1ttkA13 LYS 4 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 1ttkA13 LYS 4 HG3 0.01 -0.07 0.08 -0.04 1.46 1.44 1ttkA13 LYS 4 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 1ttkA13 LYS 4 HD3 0.01 -0.00 -0.49 -0.04 1.68 1.15 1ttkA13 LYS 4 HE2 0.00 0.01 -0.12 -0.04 2.99 2.84 1ttkA13 LYS 4 HE3 0.01 0.03 -0.12 -0.04 2.99 2.86 1ttkA13 GLY 5 H 0.01 0.20 0.12 -0.55 8.43 8.21 1ttkA13 GLY 5 HA2 0.00 0.15 0.26 -0.51 4.01 3.91 1ttkA13 GLY 5 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1ttkA13 ALA 6 H 0.01 0.11 -0.72 -0.55 8.40 7.24 1ttkA13 ALA 6 HA 0.00 0.15 0.62 -0.75 4.34 4.36 1ttkA13 ALA 6 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1ttkA13 LYS 7 H -0.00 0.08 0.13 -0.55 8.42 8.07 1ttkA13 LYS 7 HA -0.01 0.25 0.58 -0.75 4.32 4.39 1ttkA13 LYS 7 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1ttkA13 LYS 7 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.87 1ttkA13 LYS 7 HG2 -0.00 -0.06 0.12 -0.04 1.46 1.47 1ttkA13 LYS 7 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.31 1ttkA13 LYS 7 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 1ttkA13 LYS 7 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1ttkA13 LYS 7 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1ttkA13 LYS 7 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ttkA13 CYS 8 H -0.02 0.49 0.06 -0.55 8.50 8.48 1ttkA13 CYS 8 HA -0.02 0.22 0.48 -0.75 4.58 4.50 1ttkA13 CYS 8 HB2 -0.03 -0.17 -0.22 -0.04 2.97 2.51 1ttkA13 CYS 8 HB3 -0.01 0.15 -0.64 -0.04 2.97 2.43 1ttkA13 SER 9 H -0.11 0.10 0.02 -0.55 8.46 7.93 1ttkA13 SER 9 HA -0.11 0.22 0.76 -0.75 4.49 4.61 1ttkA13 SER 9 HB2 -0.12 -0.18 0.04 -0.04 3.95 3.65 1ttkA13 SER 9 HB3 -0.12 0.04 -0.03 -0.04 3.93 3.79 1ttkA13 ARG 10 H -0.15 0.28 0.11 -0.55 8.46 8.15 1ttkA13 ARG 10 HA -0.31 0.07 0.43 -0.75 4.34 3.78 1ttkA13 ARG 10 HB2 -0.09 0.05 0.06 -0.04 1.90 1.88 1ttkA13 ARG 10 HB3 -0.08 0.10 0.10 -0.04 1.80 1.88 1ttkA13 ARG 10 HG2 -0.06 -0.02 0.01 -0.04 1.67 1.56 1ttkA13 ARG 10 HG3 -0.08 -0.07 0.04 -0.04 1.67 1.52 1ttkA13 ARG 10 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1ttkA13 ARG 10 HD3 -0.04 0.05 0.01 -0.04 3.22 3.21 1ttkA13 LEU 11 H -0.25 -0.04 -0.48 -0.55 8.37 7.06 1ttkA13 LEU 11 HA -0.04 0.24 0.69 -0.75 4.35 4.49 1ttkA13 LEU 11 HB2 0.01 0.07 0.16 -0.04 1.64 1.83 1ttkA13 LEU 11 HB3 -0.03 0.06 -0.14 -0.04 1.64 1.49 1ttkA13 LEU 11 HG -0.04 0.04 -0.12 -0.04 1.64 1.48 1ttkA13 LEU 11 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1ttkA13 LEU 11 HD23 -0.07 -0.04 -0.07 -0.04 0.89 0.67 1ttkA13 MET 12 H -0.45 -0.11 -0.06 -0.55 8.47 7.30 1ttkA13 MET 12 HA 0.07 0.22 0.55 -0.75 4.52 4.60 1ttkA13 MET 12 HB2 -0.03 0.09 -0.20 -0.04 2.15 1.97 1ttkA13 MET 12 HB3 -0.07 -0.16 -0.10 -0.04 2.03 1.67 1ttkA13 MET 12 HG2 -0.01 0.01 -0.08 -0.04 2.63 2.51 1ttkA13 MET 12 HG3 0.01 0.01 -0.22 -0.04 2.56 2.33 1ttkA13 MET 12 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1ttkA13 TYR 13 H -0.50 -0.06 0.17 -0.55 8.29 7.35 1ttkA13 TYR 13 HA 0.00 -0.07 0.42 -0.75 4.56 4.15 1ttkA13 TYR 13 HB2 0.00 0.19 -0.08 -0.04 3.06 3.13 1ttkA13 TYR 13 HB3 0.00 0.14 0.21 -0.04 2.98 3.29 1ttkA13 TYR 13 HD2 0.00 -0.05 -0.12 -0.04 7.15 6.93 1ttkA13 TYR 13 HE2 0.00 0.02 -0.00 -0.04 6.85 6.82 1ttkA13 ASP 14 H -0.03 -0.10 -0.07 -0.55 8.40 7.65 1ttkA13 ASP 14 HA 0.03 0.27 0.36 -0.75 4.63 4.54 1ttkA13 ASP 14 HB2 -0.01 -0.00 -0.11 -0.04 2.71 2.54 1ttkA13 ASP 14 HB3 -0.02 -0.15 -0.10 -0.04 2.70 2.39 1ttkA13 CYS 15 H 0.07 0.32 -1.49 -0.55 8.50 6.85 1ttkA13 CYS 15 HA 0.02 0.19 0.67 -0.75 4.58 4.71 1ttkA13 CYS 15 HB2 0.08 0.17 -0.44 -0.04 2.97 2.74 1ttkA13 CYS 15 HB3 0.04 -0.01 -0.44 -0.04 2.97 2.51 1ttkA13 CYS 16 H 0.02 0.07 0.14 -0.55 8.50 8.19 1ttkA13 CYS 16 HA 0.02 0.07 0.34 -0.75 4.58 4.25 1ttkA13 CYS 16 HB2 0.01 0.01 -0.05 -0.04 2.97 2.90 1ttkA13 CYS 16 HB3 0.01 -0.01 -0.03 -0.04 2.97 2.90 1ttkA13 THR 17 H 0.02 0.23 -0.44 -0.55 8.28 7.54 1ttkA13 THR 17 HA 0.01 0.19 0.78 -0.75 4.39 4.62 1ttkA13 THR 17 HB 0.01 0.03 -0.03 -0.04 4.32 4.29 1ttkA13 THR 17 HG23 0.01 0.02 0.10 -0.04 1.22 1.31 1ttkA13 GLY 18 H 0.02 0.47 -0.17 -0.55 8.43 8.21 1ttkA13 GLY 18 HA2 0.02 0.00 0.26 -0.51 4.01 3.78 1ttkA13 GLY 18 HA3 0.03 0.07 0.81 -0.51 4.01 4.41 1ttkA13 SER 19 H 0.05 0.15 0.16 -0.55 8.46 8.27 1ttkA13 SER 19 HA 0.25 0.16 0.80 -0.75 4.49 4.95 1ttkA13 SER 19 HB2 0.06 0.05 -0.03 -0.04 3.95 3.99 1ttkA13 SER 19 HB3 0.08 0.03 0.02 -0.04 3.93 4.02 1ttkA13 CYS 20 H 0.20 0.14 0.11 -0.55 8.50 8.41 1ttkA13 CYS 20 HA 0.01 0.12 0.32 -0.75 4.58 4.28 1ttkA13 CYS 20 HB2 -0.15 -0.03 -0.14 -0.04 2.97 2.62 1ttkA13 CYS 20 HB3 -0.12 0.07 -0.16 -0.04 2.97 2.72 1ttkA13 ARG 21 H -0.00 0.35 -0.11 -0.55 8.46 8.15 1ttkA13 ARG 21 HA 0.01 0.08 0.72 -0.75 4.34 4.40 1ttkA13 ARG 21 HB2 0.02 -0.01 -0.13 -0.04 1.90 1.73 1ttkA13 ARG 21 HB3 0.01 0.22 0.19 -0.04 1.80 2.18 1ttkA13 ARG 21 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 1ttkA13 ARG 21 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1ttkA13 ARG 21 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1ttkA13 ARG 21 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1ttkA13 SER 22 H -0.01 0.15 -0.04 -0.55 8.46 8.02 1ttkA13 SER 22 HA -0.01 0.02 0.31 -0.75 4.49 4.05 1ttkA13 SER 22 HB2 -0.00 0.23 0.01 -0.04 3.95 4.14 1ttkA13 SER 22 HB3 -0.01 0.02 0.17 -0.04 3.93 4.07 1ttkA13 GLY 23 H -0.03 -0.04 -0.17 -0.55 8.43 7.64 1ttkA13 GLY 23 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.65 1ttkA13 GLY 23 HA3 -0.02 0.18 0.47 -0.51 4.01 4.13 1ttkA13 LYS 24 H -0.01 0.19 -0.80 -0.55 8.42 7.24 1ttkA13 LYS 24 HA -0.01 0.39 0.77 -0.75 4.32 4.72 1ttkA13 LYS 24 HB2 -0.00 -0.00 -0.17 -0.04 1.87 1.65 1ttkA13 LYS 24 HB3 -0.00 0.10 0.02 -0.04 1.79 1.86 1ttkA13 LYS 24 HG2 0.00 -0.04 -0.23 -0.04 1.46 1.15 1ttkA13 LYS 24 HG3 -0.00 0.15 -0.21 -0.04 1.46 1.36 1ttkA13 LYS 24 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1ttkA13 LYS 24 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 1ttkA13 LYS 24 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1ttkA13 LYS 24 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1ttkA13 CYS 25 H 0.00 0.63 -0.16 -0.55 8.50 8.43 1ttkA13 CYS 25 HA 0.02 0.12 0.14 -0.75 4.58 4.10 1ttkA13 CYS 25 HB2 0.01 -0.27 0.11 -0.04 2.97 2.78 1ttkA13 CYS 25 HB3 0.02 0.07 -0.11 -0.04 2.97 2.91