============================================================================= 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 6.224 -7.564 2.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A17 CYS 1 HA 0.02 -0.01 0.22 -0.75 4.58 4.05 1dw5A17 CYS 1 HB2 0.02 -0.10 0.06 -0.04 2.97 2.90 1dw5A17 CYS 1 HB3 0.02 0.02 0.03 -0.04 2.97 3.00 1dw5A17 LYS 2 H 0.02 0.41 -0.10 -0.55 8.42 8.19 1dw5A17 LYS 2 HA 0.01 0.22 0.63 -0.75 4.32 4.42 1dw5A17 LYS 2 HB2 0.01 -0.16 -0.21 -0.04 1.87 1.46 1dw5A17 LYS 2 HB3 0.01 -0.02 0.11 -0.04 1.79 1.84 1dw5A17 LYS 2 HG2 0.01 0.06 -0.13 -0.04 1.46 1.35 1dw5A17 LYS 2 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 1dw5A17 LYS 2 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1dw5A17 LYS 2 HD3 0.00 0.15 0.12 -0.04 1.68 1.90 1dw5A17 LYS 2 HE2 0.00 -0.13 0.18 -0.04 2.99 3.00 1dw5A17 LYS 2 HE3 0.00 0.07 0.03 -0.04 2.99 3.06 1dw5A17 GLY 3 H 0.00 0.22 0.18 -0.55 8.43 8.29 1dw5A17 GLY 3 HA2 0.01 0.17 0.93 -0.51 4.01 4.60 1dw5A17 GLY 3 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 1dw5A17 LYS 4 H 0.01 0.16 0.11 -0.55 8.42 8.15 1dw5A17 LYS 4 HA 0.01 -0.09 0.35 -0.75 4.32 3.83 1dw5A17 LYS 4 HB2 0.00 0.02 0.14 -0.04 1.87 2.00 1dw5A17 LYS 4 HB3 0.00 0.08 -0.07 -0.04 1.79 1.76 1dw5A17 LYS 4 HG2 0.01 -0.06 0.10 -0.04 1.46 1.47 1dw5A17 LYS 4 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1dw5A17 LYS 4 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 1dw5A17 LYS 4 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1dw5A17 LYS 4 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1dw5A17 LYS 4 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1dw5A17 GLY 5 H 0.00 0.31 0.14 -0.55 8.43 8.34 1dw5A17 GLY 5 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1dw5A17 GLY 5 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 1dw5A17 ALA 6 H 0.00 0.21 -0.71 -0.55 8.40 7.35 1dw5A17 ALA 6 HA 0.00 0.11 0.55 -0.75 4.34 4.24 1dw5A17 ALA 6 HB3 0.00 -0.04 0.22 -0.04 1.41 1.55 1dw5A17 LYS 7 H -0.00 0.00 -0.87 -0.55 8.42 7.00 1dw5A17 LYS 7 HA -0.00 0.01 0.29 -0.75 4.32 3.86 1dw5A17 LYS 7 HB2 -0.00 -0.02 -0.41 -0.04 1.87 1.40 1dw5A17 LYS 7 HB3 -0.00 0.05 0.01 -0.04 1.79 1.81 1dw5A17 LYS 7 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.44 1dw5A17 LYS 7 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1dw5A17 LYS 7 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1dw5A17 LYS 7 HD3 -0.01 0.07 0.05 -0.04 1.68 1.75 1dw5A17 LYS 7 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1dw5A17 LYS 7 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1dw5A17 CYS 8 H -0.01 0.41 0.26 -0.55 8.50 8.61 1dw5A17 CYS 8 HA -0.01 0.05 0.33 -0.75 4.58 4.19 1dw5A17 CYS 8 HB2 -0.02 -0.21 0.07 -0.04 2.97 2.77 1dw5A17 CYS 8 HB3 -0.01 0.20 -0.36 -0.04 2.97 2.76 1dw5A17 SER 9 H -0.03 0.00 0.02 -0.55 8.46 7.90 1dw5A17 SER 9 HA -0.02 0.27 0.95 -0.75 4.49 4.94 1dw5A17 SER 9 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 1dw5A17 SER 9 HB3 -0.04 -0.06 0.11 -0.04 3.93 3.89 1dw5A17 ARG 10 H -0.07 0.06 0.03 -0.55 8.46 7.93 1dw5A17 ARG 10 HA -0.05 0.26 0.76 -0.75 4.34 4.56 1dw5A17 ARG 10 HB2 -0.07 0.01 0.09 -0.04 1.90 1.89 1dw5A17 ARG 10 HB3 -0.07 -0.01 0.19 -0.04 1.80 1.88 1dw5A17 ARG 10 HG2 -0.03 0.05 0.02 -0.04 1.67 1.67 1dw5A17 ARG 10 HG3 -0.04 0.03 -0.64 -0.04 1.67 0.98 1dw5A17 ARG 10 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1dw5A17 ARG 10 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.11 1dw5A17 LEU 11 H -0.15 0.23 0.10 -0.55 8.37 8.01 1dw5A17 LEU 11 HA -0.38 0.06 0.59 -0.75 4.35 3.87 1dw5A17 LEU 11 HB2 -0.25 0.03 0.20 -0.04 1.64 1.57 1dw5A17 LEU 11 HB3 -0.79 0.07 0.22 -0.04 1.64 1.11 1dw5A17 LEU 11 HG -0.04 0.06 0.07 -0.04 1.64 1.69 1dw5A17 LEU 11 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1dw5A17 LEU 11 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1dw5A17 MET 12 H -0.21 0.51 -0.42 -0.55 8.47 7.81 1dw5A17 MET 12 HA -0.17 0.17 0.43 -0.75 4.52 4.20 1dw5A17 MET 12 HB2 -0.06 -0.09 -0.00 -0.04 2.15 1.96 1dw5A17 MET 12 HB3 -0.04 0.12 0.04 -0.04 2.03 2.10 1dw5A17 MET 12 HG2 -0.11 -0.11 -0.15 -0.04 2.63 2.22 1dw5A17 MET 12 HG3 -0.06 -0.16 0.04 -0.04 2.56 2.34 1dw5A17 MET 12 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1dw5A17 TYR 13 H -0.30 -0.03 -0.30 -0.55 8.29 7.11 1dw5A17 TYR 13 HA 0.00 -0.00 0.27 -0.75 4.56 4.07 1dw5A17 TYR 13 HB2 0.00 0.22 -0.08 -0.04 3.06 3.16 1dw5A17 TYR 13 HB3 0.00 0.02 0.15 -0.04 2.98 3.11 1dw5A17 TYR 13 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 1dw5A17 TYR 13 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1dw5A17 ASP 14 H 0.04 -0.16 -0.19 -0.55 8.40 7.54 1dw5A17 ASP 14 HA 0.05 0.34 0.82 -0.75 4.63 5.08 1dw5A17 ASP 14 HB2 0.01 0.03 -0.16 -0.04 2.71 2.55 1dw5A17 ASP 14 HB3 0.01 -0.08 -0.10 -0.04 2.70 2.49 1dw5A17 CYS 15 H 0.04 -0.13 -0.06 -0.55 8.50 7.79 1dw5A17 CYS 15 HA 0.02 -0.03 0.16 -0.75 4.58 3.97 1dw5A17 CYS 15 HB2 0.04 0.35 -0.38 -0.04 2.97 2.94 1dw5A17 CYS 15 HB3 0.02 -0.10 -0.34 -0.04 2.97 2.51 1dw5A17 CYS 16 H 0.02 0.22 0.04 -0.55 8.50 8.23 1dw5A17 CYS 16 HA 0.02 0.16 0.43 -0.75 4.58 4.44 1dw5A17 CYS 16 HB2 0.01 0.40 0.13 -0.04 2.97 3.47 1dw5A17 CYS 16 HB3 0.01 -0.12 0.01 -0.04 2.97 2.83 1dw5A17 THR 17 H 0.02 -0.10 -0.49 -0.55 8.28 7.16 1dw5A17 THR 17 HA 0.01 0.20 0.53 -0.75 4.39 4.38 1dw5A17 THR 17 HB 0.01 0.10 -0.25 -0.04 4.32 4.13 1dw5A17 THR 17 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1dw5A17 GLY 18 H 0.03 0.41 -0.15 -0.55 8.43 8.17 1dw5A17 GLY 18 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 1dw5A17 GLY 18 HA3 0.02 0.01 0.48 -0.51 4.01 4.01 1dw5A17 SER 19 H 0.02 0.18 0.10 -0.55 8.46 8.22 1dw5A17 SER 19 HA 0.05 0.12 0.68 -0.75 4.49 4.59 1dw5A17 SER 19 HB2 0.07 0.11 -0.20 -0.04 3.95 3.89 1dw5A17 SER 19 HB3 0.03 0.05 -0.08 -0.04 3.93 3.88 1dw5A17 CYS 20 H -0.00 0.16 0.07 -0.55 8.50 8.18 1dw5A17 CYS 20 HA -0.01 0.26 0.56 -0.75 4.58 4.63 1dw5A17 CYS 20 HB2 -0.05 0.06 0.12 -0.04 2.97 3.05 1dw5A17 CYS 20 HB3 -0.03 0.08 -0.20 -0.04 2.97 2.78 1dw5A17 ARG 21 H -0.00 0.84 0.28 -0.55 8.46 9.02 1dw5A17 ARG 21 HA -0.00 0.14 0.96 -0.75 4.34 4.68 1dw5A17 ARG 21 HB2 0.00 -0.05 -0.13 -0.04 1.90 1.69 1dw5A17 ARG 21 HB3 0.00 0.06 0.05 -0.04 1.80 1.87 1dw5A17 ARG 21 HG2 0.00 0.02 -0.10 -0.04 1.67 1.55 1dw5A17 ARG 21 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 1dw5A17 ARG 21 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1dw5A17 ARG 21 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 1dw5A17 SER 22 H -0.00 0.20 0.13 -0.55 8.46 8.24 1dw5A17 SER 22 HA -0.00 0.05 0.35 -0.75 4.49 4.13 1dw5A17 SER 22 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.76 1dw5A17 SER 22 HB3 -0.00 0.21 0.12 -0.04 3.93 4.21 1dw5A17 GLY 23 H -0.01 0.02 -0.79 -0.55 8.43 7.10 1dw5A17 GLY 23 HA2 -0.01 0.13 0.19 -0.51 4.01 3.81 1dw5A17 GLY 23 HA3 -0.01 0.18 0.68 -0.51 4.01 4.35 1dw5A17 LYS 24 H -0.01 0.39 -0.54 -0.55 8.42 7.71 1dw5A17 LYS 24 HA -0.01 -0.02 0.61 -0.75 4.32 4.15 1dw5A17 LYS 24 HB2 -0.00 0.15 0.04 -0.04 1.87 2.03 1dw5A17 LYS 24 HB3 -0.00 -0.28 0.03 -0.04 1.79 1.50 1dw5A17 LYS 24 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.41 1dw5A17 LYS 24 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 1dw5A17 LYS 24 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.68 1dw5A17 LYS 24 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 1dw5A17 LYS 24 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1dw5A17 LYS 24 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1dw5A17 CYS 25 H -0.00 0.05 -0.17 -0.55 8.50 7.83 1dw5A17 CYS 25 HA 0.00 0.25 0.21 -0.75 4.58 4.29 1dw5A17 CYS 25 HB2 0.00 0.07 -0.01 -0.04 2.97 2.99 1dw5A17 CYS 25 HB3 0.01 -0.08 -0.14 -0.04 2.97 2.71