============================================================================= 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 15.050 -0.628 -5.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA14 CYS 1 HA 0.01 0.09 0.23 -0.75 4.58 4.16 1ttkA14 CYS 1 HB2 0.02 -0.13 -0.07 -0.04 2.97 2.74 1ttkA14 CYS 1 HB3 0.01 0.03 -0.01 -0.04 2.97 2.97 1ttkA14 LYS 2 H 0.01 0.26 0.22 -0.55 8.42 8.36 1ttkA14 LYS 2 HA 0.00 0.20 0.78 -0.75 4.32 4.55 1ttkA14 LYS 2 HB2 0.00 -0.12 -0.04 -0.04 1.87 1.67 1ttkA14 LYS 2 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 1ttkA14 LYS 2 HG2 -0.01 0.22 -0.04 -0.04 1.46 1.60 1ttkA14 LYS 2 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1ttkA14 LYS 2 HD2 0.00 -0.01 -0.49 -0.04 1.69 1.15 1ttkA14 LYS 2 HD3 0.00 -0.03 -0.19 -0.04 1.68 1.42 1ttkA14 LYS 2 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.86 1ttkA14 LYS 2 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 1ttkA14 GLY 3 H 0.00 0.12 0.14 -0.55 8.43 8.15 1ttkA14 GLY 3 HA2 0.01 0.14 0.56 -0.51 4.01 4.20 1ttkA14 GLY 3 HA3 0.00 0.09 0.36 -0.51 4.01 3.96 1ttkA14 LYS 4 H 0.01 0.16 0.15 -0.55 8.42 8.18 1ttkA14 LYS 4 HA 0.01 -0.03 0.45 -0.75 4.32 3.99 1ttkA14 LYS 4 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1ttkA14 LYS 4 HB3 0.01 0.09 0.02 -0.04 1.79 1.87 1ttkA14 LYS 4 HG2 0.01 -0.05 0.11 -0.04 1.46 1.49 1ttkA14 LYS 4 HG3 0.01 0.06 0.05 -0.04 1.46 1.53 1ttkA14 LYS 4 HD2 0.01 0.07 0.03 -0.04 1.69 1.76 1ttkA14 LYS 4 HD3 0.01 -0.12 -0.01 -0.04 1.68 1.52 1ttkA14 LYS 4 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 1ttkA14 LYS 4 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1ttkA14 GLY 5 H 0.01 0.20 0.14 -0.55 8.43 8.24 1ttkA14 GLY 5 HA2 0.00 0.12 0.15 -0.51 4.01 3.77 1ttkA14 GLY 5 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 1ttkA14 ALA 6 H 0.00 0.18 -0.78 -0.55 8.40 7.26 1ttkA14 ALA 6 HA -0.00 0.15 0.48 -0.75 4.34 4.21 1ttkA14 ALA 6 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1ttkA14 LYS 7 H -0.01 0.08 0.14 -0.55 8.42 8.07 1ttkA14 LYS 7 HA -0.02 0.28 0.47 -0.75 4.32 4.31 1ttkA14 LYS 7 HB2 -0.02 0.04 0.05 -0.04 1.87 1.90 1ttkA14 LYS 7 HB3 -0.01 0.02 0.16 -0.04 1.79 1.92 1ttkA14 LYS 7 HG2 -0.01 -0.09 0.11 -0.04 1.46 1.44 1ttkA14 LYS 7 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1ttkA14 LYS 7 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1ttkA14 LYS 7 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1ttkA14 LYS 7 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 1ttkA14 LYS 7 HE3 -0.01 0.02 0.04 -0.04 2.99 3.01 1ttkA14 CYS 8 H -0.03 0.44 0.12 -0.55 8.50 8.48 1ttkA14 CYS 8 HA -0.04 0.15 0.69 -0.75 4.58 4.62 1ttkA14 CYS 8 HB2 -0.08 -0.20 -0.06 -0.04 2.97 2.58 1ttkA14 CYS 8 HB3 -0.03 0.17 -0.45 -0.04 2.97 2.61 1ttkA14 SER 9 H -0.14 0.05 0.11 -0.55 8.46 7.94 1ttkA14 SER 9 HA -0.11 0.28 0.84 -0.75 4.49 4.74 1ttkA14 SER 9 HB2 -0.10 -0.26 0.19 -0.04 3.95 3.74 1ttkA14 SER 9 HB3 -0.09 0.09 0.03 -0.04 3.93 3.92 1ttkA14 ARG 10 H -0.16 0.32 0.06 -0.55 8.46 8.14 1ttkA14 ARG 10 HA -0.48 0.11 0.43 -0.75 4.34 3.64 1ttkA14 ARG 10 HB2 -0.09 0.06 0.02 -0.04 1.90 1.85 1ttkA14 ARG 10 HB3 -0.07 0.11 0.10 -0.04 1.80 1.89 1ttkA14 ARG 10 HG2 -0.05 0.12 -0.01 -0.04 1.67 1.68 1ttkA14 ARG 10 HG3 -0.10 -0.13 -0.12 -0.04 1.67 1.28 1ttkA14 ARG 10 HD2 -0.06 0.04 -0.57 -0.04 3.22 2.59 1ttkA14 ARG 10 HD3 -0.12 -0.20 -0.25 -0.04 3.22 2.61 1ttkA14 LEU 11 H -0.17 -0.10 -0.46 -0.55 8.37 7.09 1ttkA14 LEU 11 HA 0.14 0.27 0.71 -0.75 4.35 4.71 1ttkA14 LEU 11 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1ttkA14 LEU 11 HB3 0.03 0.07 0.13 -0.04 1.64 1.83 1ttkA14 LEU 11 HG -0.02 -0.16 -0.43 -0.04 1.64 0.99 1ttkA14 LEU 11 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1ttkA14 LEU 11 HD23 0.05 0.07 0.01 -0.04 0.89 0.98 1ttkA14 MET 12 H -0.18 -0.14 -0.13 -0.55 8.47 7.47 1ttkA14 MET 12 HA 0.12 0.26 0.67 -0.75 4.52 4.81 1ttkA14 MET 12 HB2 0.01 0.06 -0.23 -0.04 2.15 1.95 1ttkA14 MET 12 HB3 -0.02 -0.17 -0.04 -0.04 2.03 1.77 1ttkA14 MET 12 HG2 0.04 0.09 0.04 -0.04 2.63 2.75 1ttkA14 MET 12 HG3 0.01 0.00 -0.05 -0.04 2.56 2.48 1ttkA14 MET 12 HE3 0.01 0.01 -0.05 -0.04 2.10 2.02 1ttkA14 TYR 13 H -0.26 -0.01 0.19 -0.55 8.29 7.66 1ttkA14 TYR 13 HA 0.00 -0.13 0.44 -0.75 4.56 4.12 1ttkA14 TYR 13 HB2 0.00 0.28 -0.12 -0.04 3.06 3.18 1ttkA14 TYR 13 HB3 0.00 -0.05 0.08 -0.04 2.98 2.96 1ttkA14 TYR 13 HD2 0.00 -0.13 -0.41 -0.04 7.15 6.57 1ttkA14 TYR 13 HE2 0.00 0.08 -0.09 -0.04 6.85 6.80 1ttkA14 ASP 14 H -0.02 -0.08 0.03 -0.55 8.40 7.77 1ttkA14 ASP 14 HA 0.03 0.24 0.32 -0.75 4.63 4.47 1ttkA14 ASP 14 HB2 -0.01 -0.04 0.00 -0.04 2.71 2.62 1ttkA14 ASP 14 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.56 1ttkA14 CYS 15 H 0.04 -0.21 -0.67 -0.55 8.50 7.11 1ttkA14 CYS 15 HA 0.02 0.05 0.44 -0.75 4.58 4.34 1ttkA14 CYS 15 HB2 0.07 -0.11 -0.06 -0.04 2.97 2.84 1ttkA14 CYS 15 HB3 0.03 -0.01 -0.11 -0.04 2.97 2.85 1ttkA14 CYS 16 H 0.02 0.63 0.29 -0.55 8.50 8.89 1ttkA14 CYS 16 HA 0.02 0.17 0.47 -0.75 4.58 4.48 1ttkA14 CYS 16 HB2 0.01 -0.08 0.13 -0.04 2.97 2.99 1ttkA14 CYS 16 HB3 0.01 -0.00 0.02 -0.04 2.97 2.96 1ttkA14 THR 17 H 0.02 0.07 -0.14 -0.55 8.28 7.69 1ttkA14 THR 17 HA 0.02 0.21 0.47 -0.75 4.39 4.34 1ttkA14 THR 17 HB 0.02 0.01 0.01 -0.04 4.32 4.32 1ttkA14 THR 17 HG23 0.03 -0.04 -0.17 -0.04 1.22 1.00 1ttkA14 GLY 18 H 0.05 0.11 -1.27 -0.55 8.43 6.77 1ttkA14 GLY 18 HA2 0.13 0.02 0.22 -0.51 4.01 3.87 1ttkA14 GLY 18 HA3 0.05 0.12 0.27 -0.51 4.01 3.94 1ttkA14 SER 19 H 0.13 -0.10 -0.32 -0.55 8.46 7.63 1ttkA14 SER 19 HA 0.27 0.16 0.53 -0.75 4.49 4.69 1ttkA14 SER 19 HB2 0.07 0.00 0.08 -0.04 3.95 4.06 1ttkA14 SER 19 HB3 0.05 0.25 -0.15 -0.04 3.93 4.04 1ttkA14 CYS 20 H 0.24 0.15 -0.00 -0.55 8.50 8.34 1ttkA14 CYS 20 HA -0.03 0.01 0.20 -0.75 4.58 4.00 1ttkA14 CYS 20 HB2 -0.32 -0.11 -0.04 -0.04 2.97 2.46 1ttkA14 CYS 20 HB3 -0.51 0.11 -0.08 -0.04 2.97 2.45 1ttkA14 ARG 21 H -0.02 0.44 0.10 -0.55 8.46 8.42 1ttkA14 ARG 21 HA 0.01 0.19 0.84 -0.75 4.34 4.62 1ttkA14 ARG 21 HB2 0.00 0.09 0.33 -0.04 1.90 2.28 1ttkA14 ARG 21 HB3 0.01 -0.01 0.16 -0.04 1.80 1.91 1ttkA14 ARG 21 HG2 0.02 0.14 0.01 -0.04 1.67 1.80 1ttkA14 ARG 21 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 1ttkA14 ARG 21 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1ttkA14 ARG 21 HD3 0.04 0.10 -0.15 -0.04 3.22 3.17 1ttkA14 SER 22 H -0.03 0.27 -0.15 -0.55 8.46 8.01 1ttkA14 SER 22 HA -0.03 0.03 0.28 -0.75 4.49 4.01 1ttkA14 SER 22 HB2 -0.01 0.00 -0.08 -0.04 3.95 3.83 1ttkA14 SER 22 HB3 -0.01 0.20 -0.03 -0.04 3.93 4.05 1ttkA14 GLY 23 H -0.04 -0.15 -0.94 -0.55 8.43 6.75 1ttkA14 GLY 23 HA2 -0.05 0.01 0.19 -0.51 4.01 3.66 1ttkA14 GLY 23 HA3 -0.03 0.23 0.63 -0.51 4.01 4.34 1ttkA14 LYS 24 H -0.02 0.18 -0.09 -0.55 8.42 7.93 1ttkA14 LYS 24 HA -0.01 0.41 0.61 -0.75 4.32 4.58 1ttkA14 LYS 24 HB2 -0.01 0.01 0.13 -0.04 1.87 1.97 1ttkA14 LYS 24 HB3 -0.00 0.05 0.05 -0.04 1.79 1.84 1ttkA14 LYS 24 HG2 -0.01 0.13 -0.14 -0.04 1.46 1.40 1ttkA14 LYS 24 HG3 -0.01 -0.12 -0.35 -0.04 1.46 0.94 1ttkA14 LYS 24 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.57 1ttkA14 LYS 24 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1ttkA14 LYS 24 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.96 1ttkA14 LYS 24 HE3 -0.00 0.09 0.04 -0.04 2.99 3.08 1ttkA14 CYS 25 H -0.01 0.59 -0.21 -0.55 8.50 8.33 1ttkA14 CYS 25 HA 0.01 -0.03 -0.03 -0.75 4.58 3.77 1ttkA14 CYS 25 HB2 0.01 -0.12 0.21 -0.04 2.97 3.02 1ttkA14 CYS 25 HB3 0.02 -0.05 -0.05 -0.04 2.97 2.84