============================================================================= 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 6.679 -7.426 2.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A3 CYS 1 HA 0.02 -0.01 0.19 -0.75 4.58 4.03 1dw5A3 CYS 1 HB2 0.01 -0.04 0.00 -0.04 2.97 2.90 1dw5A3 CYS 1 HB3 0.02 0.01 -0.02 -0.04 2.97 2.94 1dw5A3 LYS 2 H 0.01 0.88 0.28 -0.55 8.42 9.03 1dw5A3 LYS 2 HA 0.00 0.19 0.77 -0.75 4.32 4.53 1dw5A3 LYS 2 HB2 0.00 -0.03 -0.18 -0.04 1.87 1.62 1dw5A3 LYS 2 HB3 0.00 0.02 0.00 -0.04 1.79 1.77 1dw5A3 LYS 2 HG2 0.01 0.06 -0.10 -0.04 1.46 1.39 1dw5A3 LYS 2 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.35 1dw5A3 LYS 2 HD2 0.00 0.13 0.10 -0.04 1.69 1.89 1dw5A3 LYS 2 HD3 0.00 -0.07 0.14 -0.04 1.68 1.71 1dw5A3 LYS 2 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1dw5A3 LYS 2 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 1dw5A3 GLY 3 H 0.00 0.18 0.19 -0.55 8.43 8.25 1dw5A3 GLY 3 HA2 0.00 0.13 0.86 -0.51 4.01 4.49 1dw5A3 GLY 3 HA3 -0.00 0.09 0.34 -0.51 4.01 3.93 1dw5A3 LYS 4 H -0.00 0.15 0.17 -0.55 8.42 8.17 1dw5A3 LYS 4 HA -0.01 -0.17 0.39 -0.75 4.32 3.78 1dw5A3 LYS 4 HB2 -0.00 0.00 0.18 -0.04 1.87 2.01 1dw5A3 LYS 4 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 1dw5A3 LYS 4 HG2 -0.01 0.10 0.14 -0.04 1.46 1.64 1dw5A3 LYS 4 HG3 -0.01 0.16 0.15 -0.04 1.46 1.73 1dw5A3 LYS 4 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1dw5A3 LYS 4 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.68 1dw5A3 LYS 4 HE2 -0.00 0.03 0.06 -0.04 2.99 3.03 1dw5A3 LYS 4 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1dw5A3 GLY 5 H -0.01 0.57 0.13 -0.55 8.43 8.58 1dw5A3 GLY 5 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 1dw5A3 GLY 5 HA3 -0.00 0.12 0.42 -0.51 4.01 4.04 1dw5A3 ALA 6 H -0.01 0.24 -0.65 -0.55 8.40 7.44 1dw5A3 ALA 6 HA -0.00 0.10 0.52 -0.75 4.34 4.21 1dw5A3 ALA 6 HB3 -0.00 0.00 0.18 -0.04 1.41 1.55 1dw5A3 LYS 7 H -0.01 0.01 -0.86 -0.55 8.42 7.01 1dw5A3 LYS 7 HA -0.01 0.03 0.34 -0.75 4.32 3.93 1dw5A3 LYS 7 HB2 -0.00 -0.03 -0.40 -0.04 1.87 1.40 1dw5A3 LYS 7 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.78 1dw5A3 LYS 7 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1dw5A3 LYS 7 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.39 1dw5A3 LYS 7 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1dw5A3 LYS 7 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1dw5A3 LYS 7 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1dw5A3 LYS 7 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.93 1dw5A3 CYS 8 H -0.01 0.49 0.33 -0.55 8.50 8.77 1dw5A3 CYS 8 HA -0.01 0.02 0.32 -0.75 4.58 4.16 1dw5A3 CYS 8 HB2 -0.02 -0.26 0.01 -0.04 2.97 2.65 1dw5A3 CYS 8 HB3 -0.01 0.23 -0.32 -0.04 2.97 2.83 1dw5A3 SER 9 H -0.01 -0.00 -0.00 -0.55 8.46 7.89 1dw5A3 SER 9 HA -0.01 0.26 0.73 -0.75 4.49 4.72 1dw5A3 SER 9 HB2 0.00 0.10 0.04 -0.04 3.95 4.05 1dw5A3 SER 9 HB3 -0.00 -0.08 0.07 -0.04 3.93 3.88 1dw5A3 ARG 10 H -0.01 0.11 0.09 -0.55 8.46 8.09 1dw5A3 ARG 10 HA -0.04 0.22 0.73 -0.75 4.34 4.50 1dw5A3 ARG 10 HB2 -0.01 -0.07 0.18 -0.04 1.90 1.96 1dw5A3 ARG 10 HB3 -0.02 0.06 0.03 -0.04 1.80 1.83 1dw5A3 ARG 10 HG2 -0.01 -0.04 -0.07 -0.04 1.67 1.50 1dw5A3 ARG 10 HG3 -0.01 0.04 0.01 -0.04 1.67 1.68 1dw5A3 ARG 10 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 1dw5A3 ARG 10 HD3 -0.02 0.02 -0.09 -0.04 3.22 3.09 1dw5A3 LEU 11 H -0.02 0.12 0.03 -0.55 8.37 7.96 1dw5A3 LEU 11 HA -0.29 0.19 0.91 -0.75 4.35 4.40 1dw5A3 LEU 11 HB2 0.04 -0.00 0.13 -0.04 1.64 1.77 1dw5A3 LEU 11 HB3 0.15 0.06 0.20 -0.04 1.64 2.00 1dw5A3 LEU 11 HG -0.18 0.09 -0.03 -0.04 1.64 1.48 1dw5A3 LEU 11 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1dw5A3 LEU 11 HD23 0.09 0.02 0.02 -0.04 0.89 0.98 1dw5A3 MET 12 H -0.07 0.17 -0.32 -0.55 8.47 7.70 1dw5A3 MET 12 HA 0.10 0.20 0.51 -0.75 4.52 4.57 1dw5A3 MET 12 HB2 -0.01 -0.13 -0.01 -0.04 2.15 1.96 1dw5A3 MET 12 HB3 0.03 0.10 -0.06 -0.04 2.03 2.06 1dw5A3 MET 12 HG2 0.02 -0.06 -0.05 -0.04 2.63 2.50 1dw5A3 MET 12 HG3 0.01 -0.02 0.00 -0.04 2.56 2.51 1dw5A3 MET 12 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 1dw5A3 TYR 13 H -0.25 -0.03 -0.34 -0.55 8.29 7.11 1dw5A3 TYR 13 HA 0.00 0.01 0.24 -0.75 4.56 4.05 1dw5A3 TYR 13 HB2 0.00 0.18 -0.25 -0.04 3.06 2.96 1dw5A3 TYR 13 HB3 0.00 0.03 0.15 -0.04 2.98 3.12 1dw5A3 TYR 13 HD2 0.00 0.12 -0.17 -0.04 7.15 7.06 1dw5A3 TYR 13 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1dw5A3 ASP 14 H 0.00 -0.16 -0.27 -0.55 8.40 7.42 1dw5A3 ASP 14 HA 0.05 0.32 0.82 -0.75 4.63 5.06 1dw5A3 ASP 14 HB2 0.02 -0.00 -0.05 -0.04 2.71 2.63 1dw5A3 ASP 14 HB3 0.03 0.12 -0.10 -0.04 2.70 2.71 1dw5A3 CYS 15 H -0.01 -0.15 -0.11 -0.55 8.50 7.68 1dw5A3 CYS 15 HA -0.00 0.05 0.23 -0.75 4.58 4.10 1dw5A3 CYS 15 HB2 -0.02 0.12 -0.33 -0.04 2.97 2.70 1dw5A3 CYS 15 HB3 -0.01 0.01 -0.35 -0.04 2.97 2.58 1dw5A3 CYS 16 H 0.00 0.63 0.22 -0.55 8.50 8.81 1dw5A3 CYS 16 HA 0.01 0.09 0.37 -0.75 4.58 4.29 1dw5A3 CYS 16 HB2 0.01 0.24 0.01 -0.04 2.97 3.18 1dw5A3 CYS 16 HB3 0.00 -0.11 0.02 -0.04 2.97 2.84 1dw5A3 THR 17 H 0.00 0.00 -0.40 -0.55 8.28 7.34 1dw5A3 THR 17 HA 0.00 0.15 0.64 -0.75 4.39 4.43 1dw5A3 THR 17 HB -0.00 -0.03 -0.01 -0.04 4.32 4.24 1dw5A3 THR 17 HG23 0.00 0.06 0.04 -0.04 1.22 1.29 1dw5A3 GLY 18 H -0.00 0.23 0.05 -0.55 8.43 8.16 1dw5A3 GLY 18 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1dw5A3 GLY 18 HA3 -0.01 0.15 0.90 -0.51 4.01 4.54 1dw5A3 SER 19 H -0.03 0.20 0.13 -0.55 8.46 8.22 1dw5A3 SER 19 HA -0.08 0.13 0.60 -0.75 4.49 4.39 1dw5A3 SER 19 HB2 -0.05 0.00 -0.09 -0.04 3.95 3.77 1dw5A3 SER 19 HB3 -0.09 -0.07 0.15 -0.04 3.93 3.88 1dw5A3 CYS 20 H -0.10 0.18 0.11 -0.55 8.50 8.15 1dw5A3 CYS 20 HA -0.04 0.18 0.47 -0.75 4.58 4.44 1dw5A3 CYS 20 HB2 -0.08 0.17 0.26 -0.04 2.97 3.28 1dw5A3 CYS 20 HB3 -0.04 0.07 0.01 -0.04 2.97 2.97 1dw5A3 ARG 21 H -0.03 0.97 0.38 -0.55 8.46 9.24 1dw5A3 ARG 21 HA -0.02 0.11 0.89 -0.75 4.34 4.56 1dw5A3 ARG 21 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.81 1dw5A3 ARG 21 HB3 -0.02 0.06 0.13 -0.04 1.80 1.94 1dw5A3 ARG 21 HG2 -0.01 -0.00 -0.22 -0.04 1.67 1.39 1dw5A3 ARG 21 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.62 1dw5A3 ARG 21 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1dw5A3 ARG 21 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1dw5A3 SER 22 H -0.02 0.22 0.15 -0.55 8.46 8.26 1dw5A3 SER 22 HA -0.01 0.04 0.34 -0.75 4.49 4.10 1dw5A3 SER 22 HB2 -0.01 0.10 0.09 -0.04 3.95 4.10 1dw5A3 SER 22 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 1dw5A3 GLY 23 H -0.02 0.04 -0.93 -0.55 8.43 6.98 1dw5A3 GLY 23 HA2 -0.02 0.09 0.18 -0.51 4.01 3.75 1dw5A3 GLY 23 HA3 -0.01 0.16 0.75 -0.51 4.01 4.40 1dw5A3 LYS 24 H -0.01 0.66 -0.30 -0.55 8.42 8.22 1dw5A3 LYS 24 HA -0.01 -0.03 0.64 -0.75 4.32 4.17 1dw5A3 LYS 24 HB2 -0.01 0.16 0.12 -0.04 1.87 2.09 1dw5A3 LYS 24 HB3 -0.01 -0.17 0.11 -0.04 1.79 1.67 1dw5A3 LYS 24 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 1dw5A3 LYS 24 HG3 -0.01 0.03 -0.13 -0.04 1.46 1.31 1dw5A3 LYS 24 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1dw5A3 LYS 24 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.66 1dw5A3 LYS 24 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.98 1dw5A3 LYS 24 HE3 -0.00 0.05 0.05 -0.04 2.99 3.05 1dw5A3 CYS 25 H -0.01 0.03 -0.15 -0.55 8.50 7.82 1dw5A3 CYS 25 HA -0.02 0.17 0.11 -0.75 4.58 4.08 1dw5A3 CYS 25 HB2 -0.01 0.03 -0.07 -0.04 2.97 2.88 1dw5A3 CYS 25 HB3 -0.01 -0.02 -0.24 -0.04 2.97 2.66