============================================================================= 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 15.441 -1.824 -6.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttkA17 CYS 1 HA 0.02 -0.03 0.07 -0.75 4.58 3.88 1ttkA17 CYS 1 HB2 0.02 -0.21 -0.31 -0.04 2.97 2.44 1ttkA17 CYS 1 HB3 0.02 0.06 -0.13 -0.04 2.97 2.88 1ttkA17 LYS 2 H 0.02 0.02 0.27 -0.55 8.42 8.17 1ttkA17 LYS 2 HA 0.01 0.15 0.75 -0.75 4.32 4.47 1ttkA17 LYS 2 HB2 0.01 0.14 0.02 -0.04 1.87 2.00 1ttkA17 LYS 2 HB3 0.01 -0.17 0.13 -0.04 1.79 1.72 1ttkA17 LYS 2 HG2 0.01 0.04 -0.61 -0.04 1.46 0.86 1ttkA17 LYS 2 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 1ttkA17 LYS 2 HD2 0.01 -0.13 0.08 -0.04 1.69 1.61 1ttkA17 LYS 2 HD3 0.01 0.13 0.27 -0.04 1.68 2.04 1ttkA17 LYS 2 HE2 0.00 -0.06 0.04 -0.04 2.99 2.94 1ttkA17 LYS 2 HE3 0.00 0.12 -0.00 -0.04 2.99 3.08 1ttkA17 GLY 3 H 0.01 0.14 0.15 -0.55 8.43 8.18 1ttkA17 GLY 3 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 1ttkA17 GLY 3 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 1ttkA17 LYS 4 H 0.01 0.14 0.17 -0.55 8.42 8.18 1ttkA17 LYS 4 HA 0.01 0.03 0.58 -0.75 4.32 4.19 1ttkA17 LYS 4 HB2 0.00 -0.01 0.15 -0.04 1.87 1.98 1ttkA17 LYS 4 HB3 0.00 -0.00 0.18 -0.04 1.79 1.92 1ttkA17 LYS 4 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 1ttkA17 LYS 4 HG3 0.00 -0.00 0.03 -0.04 1.46 1.44 1ttkA17 LYS 4 HD2 0.00 -0.05 -0.16 -0.04 1.69 1.45 1ttkA17 LYS 4 HD3 0.01 0.12 -0.50 -0.04 1.68 1.26 1ttkA17 LYS 4 HE2 0.00 0.05 -0.04 -0.04 2.99 2.97 1ttkA17 LYS 4 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1ttkA17 GLY 5 H 0.01 0.32 0.20 -0.55 8.43 8.41 1ttkA17 GLY 5 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 1ttkA17 GLY 5 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 1ttkA17 ALA 6 H 0.01 0.21 -0.56 -0.55 8.40 7.52 1ttkA17 ALA 6 HA 0.01 0.13 0.51 -0.75 4.34 4.24 1ttkA17 ALA 6 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1ttkA17 LYS 7 H 0.01 0.07 0.12 -0.55 8.42 8.06 1ttkA17 LYS 7 HA 0.01 0.24 0.47 -0.75 4.32 4.28 1ttkA17 LYS 7 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1ttkA17 LYS 7 HB3 0.00 0.00 0.15 -0.04 1.79 1.91 1ttkA17 LYS 7 HG2 0.00 -0.08 0.11 -0.04 1.46 1.45 1ttkA17 LYS 7 HG3 0.00 0.02 -0.07 -0.04 1.46 1.37 1ttkA17 LYS 7 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1ttkA17 LYS 7 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 1ttkA17 LYS 7 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1ttkA17 LYS 7 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1ttkA17 CYS 8 H 0.01 0.43 0.13 -0.55 8.50 8.52 1ttkA17 CYS 8 HA 0.01 0.21 0.59 -0.75 4.58 4.63 1ttkA17 CYS 8 HB2 0.05 -0.20 -0.14 -0.04 2.97 2.64 1ttkA17 CYS 8 HB3 0.03 0.21 -0.52 -0.04 2.97 2.65 1ttkA17 SER 9 H 0.01 0.10 0.08 -0.55 8.46 8.11 1ttkA17 SER 9 HA -0.05 0.26 0.78 -0.75 4.49 4.72 1ttkA17 SER 9 HB2 -0.08 -0.17 0.12 -0.04 3.95 3.78 1ttkA17 SER 9 HB3 -0.11 0.03 0.04 -0.04 3.93 3.85 1ttkA17 ARG 10 H -0.09 0.32 0.10 -0.55 8.46 8.24 1ttkA17 ARG 10 HA -0.07 0.13 0.62 -0.75 4.34 4.27 1ttkA17 ARG 10 HB2 -0.04 0.06 0.04 -0.04 1.90 1.93 1ttkA17 ARG 10 HB3 0.03 0.11 0.12 -0.04 1.80 2.03 1ttkA17 ARG 10 HG2 0.08 0.02 -0.13 -0.04 1.67 1.60 1ttkA17 ARG 10 HG3 0.01 -0.08 -0.13 -0.04 1.67 1.43 1ttkA17 ARG 10 HD2 0.04 0.10 -0.00 -0.04 3.22 3.31 1ttkA17 ARG 10 HD3 0.03 -0.17 -0.01 -0.04 3.22 3.03 1ttkA17 LEU 11 H -0.28 -0.12 -0.35 -0.55 8.37 7.08 1ttkA17 LEU 11 HA -0.29 0.27 0.75 -0.75 4.35 4.33 1ttkA17 LEU 11 HB2 -0.12 -0.04 -0.02 -0.04 1.64 1.42 1ttkA17 LEU 11 HB3 -0.10 0.08 0.10 -0.04 1.64 1.68 1ttkA17 LEU 11 HG -0.06 0.05 -0.03 -0.04 1.64 1.56 1ttkA17 LEU 11 HD13 -0.06 0.07 -0.06 -0.04 0.93 0.84 1ttkA17 LEU 11 HD23 -0.08 -0.07 -0.15 -0.04 0.89 0.55 1ttkA17 MET 12 H -0.46 -0.26 -0.19 -0.55 8.47 7.01 1ttkA17 MET 12 HA -0.11 0.26 0.69 -0.75 4.52 4.60 1ttkA17 MET 12 HB2 -0.09 0.06 -0.20 -0.04 2.15 1.88 1ttkA17 MET 12 HB3 -0.09 -0.16 -0.04 -0.04 2.03 1.70 1ttkA17 MET 12 HG2 -0.03 0.07 0.01 -0.04 2.63 2.64 1ttkA17 MET 12 HG3 -0.03 0.01 -0.08 -0.04 2.56 2.42 1ttkA17 MET 12 HE3 0.02 0.03 -0.03 -0.04 2.10 2.08 1ttkA17 TYR 13 H -0.36 -0.09 0.13 -0.55 8.29 7.42 1ttkA17 TYR 13 HA 0.00 -0.06 0.48 -0.75 4.56 4.23 1ttkA17 TYR 13 HB2 0.00 0.28 0.09 -0.04 3.06 3.39 1ttkA17 TYR 13 HB3 0.00 0.12 0.28 -0.04 2.98 3.34 1ttkA17 TYR 13 HD2 0.00 -0.12 -0.01 -0.04 7.15 6.98 1ttkA17 TYR 13 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1ttkA17 ASP 14 H 0.03 -0.09 0.01 -0.55 8.40 7.80 1ttkA17 ASP 14 HA 0.03 0.27 0.33 -0.75 4.63 4.51 1ttkA17 ASP 14 HB2 -0.00 -0.02 -0.04 -0.04 2.71 2.61 1ttkA17 ASP 14 HB3 0.01 -0.10 -0.03 -0.04 2.70 2.54 1ttkA17 CYS 15 H 0.09 0.13 -1.48 -0.55 8.50 6.69 1ttkA17 CYS 15 HA 0.03 0.18 0.72 -0.75 4.58 4.76 1ttkA17 CYS 15 HB2 0.07 -0.01 -0.36 -0.04 2.97 2.63 1ttkA17 CYS 15 HB3 0.03 -0.00 -0.28 -0.04 2.97 2.68 1ttkA17 CYS 16 H 0.02 0.41 0.27 -0.55 8.50 8.65 1ttkA17 CYS 16 HA 0.02 0.12 0.35 -0.75 4.58 4.30 1ttkA17 CYS 16 HB2 0.01 0.01 -0.04 -0.04 2.97 2.91 1ttkA17 CYS 16 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.88 1ttkA17 THR 17 H 0.01 0.16 -0.31 -0.55 8.28 7.60 1ttkA17 THR 17 HA 0.00 0.15 0.49 -0.75 4.39 4.28 1ttkA17 THR 17 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 1ttkA17 THR 17 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 1ttkA17 GLY 18 H 0.01 0.41 -0.97 -0.55 8.43 7.33 1ttkA17 GLY 18 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 1ttkA17 GLY 18 HA3 -0.02 0.13 0.87 -0.51 4.01 4.47 1ttkA17 SER 19 H -0.01 0.24 -0.02 -0.55 8.46 8.13 1ttkA17 SER 19 HA 0.06 0.09 0.64 -0.75 4.49 4.53 1ttkA17 SER 19 HB2 -0.24 0.13 -0.18 -0.04 3.95 3.63 1ttkA17 SER 19 HB3 -0.08 0.03 -0.05 -0.04 3.93 3.78 1ttkA17 CYS 20 H 0.32 0.14 0.13 -0.55 8.50 8.55 1ttkA17 CYS 20 HA 0.07 0.10 0.29 -0.75 4.58 4.29 1ttkA17 CYS 20 HB2 0.13 -0.05 -0.12 -0.04 2.97 2.89 1ttkA17 CYS 20 HB3 0.18 0.06 -0.21 -0.04 2.97 2.96 1ttkA17 ARG 21 H 0.04 0.18 -0.04 -0.55 8.46 8.08 1ttkA17 ARG 21 HA 0.04 0.13 0.70 -0.75 4.34 4.45 1ttkA17 ARG 21 HB2 0.02 0.03 -0.16 -0.04 1.90 1.75 1ttkA17 ARG 21 HB3 0.02 0.13 0.22 -0.04 1.80 2.13 1ttkA17 ARG 21 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 1ttkA17 ARG 21 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1ttkA17 ARG 21 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1ttkA17 ARG 21 HD3 0.01 -0.02 -0.32 -0.04 3.22 2.86 1ttkA17 SER 22 H 0.04 0.20 -0.03 -0.55 8.46 8.12 1ttkA17 SER 22 HA 0.02 0.04 0.30 -0.75 4.49 4.10 1ttkA17 SER 22 HB2 0.01 -0.00 -0.09 -0.04 3.95 3.83 1ttkA17 SER 22 HB3 0.01 0.21 0.01 -0.04 3.93 4.12 1ttkA17 GLY 23 H 0.02 -0.14 -0.80 -0.55 8.43 6.96 1ttkA17 GLY 23 HA2 0.01 -0.01 0.19 -0.51 4.01 3.68 1ttkA17 GLY 23 HA3 0.01 0.25 0.69 -0.51 4.01 4.44 1ttkA17 LYS 24 H 0.02 0.30 -0.06 -0.55 8.42 8.12 1ttkA17 LYS 24 HA 0.01 0.39 0.58 -0.75 4.32 4.55 1ttkA17 LYS 24 HB2 0.01 0.03 0.05 -0.04 1.87 1.93 1ttkA17 LYS 24 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 1ttkA17 LYS 24 HG2 0.01 0.10 -0.20 -0.04 1.46 1.33 1ttkA17 LYS 24 HG3 0.01 -0.12 -0.38 -0.04 1.46 0.93 1ttkA17 LYS 24 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1ttkA17 LYS 24 HD3 0.01 0.06 -0.01 -0.04 1.68 1.69 1ttkA17 LYS 24 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1ttkA17 LYS 24 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1ttkA17 CYS 25 H 0.02 0.47 -0.10 -0.55 8.50 8.33 1ttkA17 CYS 25 HA 0.03 0.10 0.25 -0.75 4.58 4.22 1ttkA17 CYS 25 HB2 0.02 -0.24 0.29 -0.04 2.97 3.00 1ttkA17 CYS 25 HB3 0.02 0.05 -0.00 -0.04 2.97 3.00