============================================================================= 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 6.155 -6.070 3.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A18 CYS 1 HA 0.01 -0.04 0.26 -0.75 4.58 4.05 1dw5A18 CYS 1 HB2 -0.00 -0.00 0.01 -0.04 2.97 2.93 1dw5A18 CYS 1 HB3 0.00 0.02 0.04 -0.04 2.97 2.99 1dw5A18 LYS 2 H 0.00 0.22 -0.04 -0.55 8.42 8.06 1dw5A18 LYS 2 HA -0.00 0.18 0.59 -0.75 4.32 4.34 1dw5A18 LYS 2 HB2 0.00 -0.09 -0.07 -0.04 1.87 1.67 1dw5A18 LYS 2 HB3 -0.00 -0.03 0.16 -0.04 1.79 1.88 1dw5A18 LYS 2 HG2 0.00 0.06 0.03 -0.04 1.46 1.51 1dw5A18 LYS 2 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1dw5A18 LYS 2 HD2 0.00 0.03 -0.42 -0.04 1.69 1.26 1dw5A18 LYS 2 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1dw5A18 LYS 2 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1dw5A18 LYS 2 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1dw5A18 GLY 3 H -0.00 0.19 0.18 -0.55 8.43 8.25 1dw5A18 GLY 3 HA2 -0.01 0.13 0.88 -0.51 4.01 4.51 1dw5A18 GLY 3 HA3 -0.01 0.12 0.31 -0.51 4.01 3.92 1dw5A18 LYS 4 H -0.01 0.16 0.11 -0.55 8.42 8.13 1dw5A18 LYS 4 HA -0.01 -0.21 0.35 -0.75 4.32 3.70 1dw5A18 LYS 4 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1dw5A18 LYS 4 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.82 1dw5A18 LYS 4 HG2 -0.02 0.13 0.01 -0.04 1.46 1.54 1dw5A18 LYS 4 HG3 -0.02 -0.11 -0.01 -0.04 1.46 1.27 1dw5A18 LYS 4 HD2 -0.02 -0.08 0.04 -0.04 1.69 1.58 1dw5A18 LYS 4 HD3 -0.02 0.00 0.06 -0.04 1.68 1.69 1dw5A18 LYS 4 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1dw5A18 LYS 4 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1dw5A18 GLY 5 H -0.01 0.33 0.11 -0.55 8.43 8.32 1dw5A18 GLY 5 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 1dw5A18 GLY 5 HA3 -0.00 0.17 0.48 -0.51 4.01 4.14 1dw5A18 ALA 6 H -0.00 0.26 -0.61 -0.55 8.40 7.50 1dw5A18 ALA 6 HA -0.00 0.13 0.50 -0.75 4.34 4.21 1dw5A18 ALA 6 HB3 -0.00 -0.01 0.17 -0.04 1.41 1.53 1dw5A18 LYS 7 H 0.00 0.02 -0.89 -0.55 8.42 6.99 1dw5A18 LYS 7 HA 0.00 -0.01 0.35 -0.75 4.32 3.91 1dw5A18 LYS 7 HB2 0.00 -0.01 -0.38 -0.04 1.87 1.45 1dw5A18 LYS 7 HB3 0.00 0.06 -0.00 -0.04 1.79 1.81 1dw5A18 LYS 7 HG2 0.00 -0.02 0.07 -0.04 1.46 1.48 1dw5A18 LYS 7 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1dw5A18 LYS 7 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1dw5A18 LYS 7 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1dw5A18 LYS 7 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1dw5A18 LYS 7 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1dw5A18 CYS 8 H 0.01 0.41 0.26 -0.55 8.50 8.62 1dw5A18 CYS 8 HA 0.01 0.06 0.31 -0.75 4.58 4.21 1dw5A18 CYS 8 HB2 0.02 -0.22 0.04 -0.04 2.97 2.76 1dw5A18 CYS 8 HB3 0.01 0.21 -0.50 -0.04 2.97 2.65 1dw5A18 SER 9 H 0.03 -0.06 0.02 -0.55 8.46 7.89 1dw5A18 SER 9 HA 0.01 0.31 0.99 -0.75 4.49 5.05 1dw5A18 SER 9 HB2 0.02 -0.01 0.11 -0.04 3.95 4.02 1dw5A18 SER 9 HB3 0.02 -0.15 0.16 -0.04 3.93 3.93 1dw5A18 ARG 10 H 0.04 -0.06 0.12 -0.55 8.46 8.01 1dw5A18 ARG 10 HA 0.04 0.16 0.60 -0.75 4.34 4.38 1dw5A18 ARG 10 HB2 0.02 -0.05 -0.06 -0.04 1.90 1.77 1dw5A18 ARG 10 HB3 0.03 0.06 -0.00 -0.04 1.80 1.85 1dw5A18 ARG 10 HG2 0.02 0.00 0.16 -0.04 1.67 1.81 1dw5A18 ARG 10 HG3 0.02 0.07 -0.15 -0.04 1.67 1.56 1dw5A18 ARG 10 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 1dw5A18 ARG 10 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 1dw5A18 LEU 11 H 0.04 0.20 0.14 -0.55 8.37 8.20 1dw5A18 LEU 11 HA 0.25 0.23 0.89 -0.75 4.35 4.97 1dw5A18 LEU 11 HB2 -0.03 0.00 0.10 -0.04 1.64 1.68 1dw5A18 LEU 11 HB3 -0.17 0.09 0.19 -0.04 1.64 1.71 1dw5A18 LEU 11 HG 0.10 0.06 -0.11 -0.04 1.64 1.64 1dw5A18 LEU 11 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1dw5A18 LEU 11 HD23 -0.08 0.02 0.02 -0.04 0.89 0.81 1dw5A18 MET 12 H 0.09 -0.09 -0.26 -0.55 8.47 7.67 1dw5A18 MET 12 HA 0.05 0.16 0.36 -0.75 4.52 4.33 1dw5A18 MET 12 HB2 0.06 -0.14 0.07 -0.04 2.15 2.10 1dw5A18 MET 12 HB3 0.05 0.11 0.01 -0.04 2.03 2.16 1dw5A18 MET 12 HG2 0.03 0.05 0.05 -0.04 2.63 2.72 1dw5A18 MET 12 HG3 0.03 -0.18 0.09 -0.04 2.56 2.46 1dw5A18 MET 12 HE3 0.01 0.02 0.01 -0.04 2.10 2.11 1dw5A18 TYR 13 H 0.32 -0.06 -0.49 -0.55 8.29 7.51 1dw5A18 TYR 13 HA 0.00 0.01 0.24 -0.75 4.56 4.05 1dw5A18 TYR 13 HB2 0.00 0.15 -0.40 -0.04 3.06 2.77 1dw5A18 TYR 13 HB3 0.00 0.05 0.20 -0.04 2.98 3.19 1dw5A18 TYR 13 HD2 0.00 -0.11 -0.05 -0.04 7.15 6.95 1dw5A18 TYR 13 HE2 0.00 -0.02 0.04 -0.04 6.85 6.83 1dw5A18 ASP 14 H 0.07 -0.19 -0.49 -0.55 8.40 7.24 1dw5A18 ASP 14 HA 0.04 0.29 0.68 -0.75 4.63 4.89 1dw5A18 ASP 14 HB2 0.04 -0.12 -0.06 -0.04 2.71 2.53 1dw5A18 ASP 14 HB3 0.02 -0.07 -0.11 -0.04 2.70 2.50 1dw5A18 CYS 15 H -0.00 -0.16 -0.18 -0.55 8.50 7.60 1dw5A18 CYS 15 HA -0.01 -0.04 0.10 -0.75 4.58 3.87 1dw5A18 CYS 15 HB2 -0.06 0.32 -0.32 -0.04 2.97 2.87 1dw5A18 CYS 15 HB3 -0.03 -0.14 -0.35 -0.04 2.97 2.41 1dw5A18 CYS 16 H -0.01 0.91 0.18 -0.55 8.50 9.03 1dw5A18 CYS 16 HA -0.01 0.10 0.39 -0.75 4.58 4.30 1dw5A18 CYS 16 HB2 -0.01 0.21 -0.09 -0.04 2.97 3.04 1dw5A18 CYS 16 HB3 -0.01 -0.16 -0.03 -0.04 2.97 2.73 1dw5A18 THR 17 H -0.03 -0.17 -0.69 -0.55 8.28 6.84 1dw5A18 THR 17 HA -0.03 0.22 0.78 -0.75 4.39 4.61 1dw5A18 THR 17 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1dw5A18 THR 17 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 1dw5A18 GLY 18 H -0.04 -0.02 0.01 -0.55 8.43 7.83 1dw5A18 GLY 18 HA2 -0.08 0.14 0.39 -0.51 4.01 3.95 1dw5A18 GLY 18 HA3 -0.06 -0.07 0.38 -0.51 4.01 3.75 1dw5A18 SER 19 H -0.08 0.10 0.08 -0.55 8.46 8.01 1dw5A18 SER 19 HA -0.20 0.21 0.81 -0.75 4.49 4.56 1dw5A18 SER 19 HB2 -0.20 0.01 -0.03 -0.04 3.95 3.69 1dw5A18 SER 19 HB3 -0.07 0.13 0.06 -0.04 3.93 4.01 1dw5A18 CYS 20 H -0.02 0.12 0.13 -0.55 8.50 8.18 1dw5A18 CYS 20 HA -0.00 0.03 0.39 -0.75 4.58 4.24 1dw5A18 CYS 20 HB2 0.04 0.30 0.17 -0.04 2.97 3.43 1dw5A18 CYS 20 HB3 0.02 0.02 -0.21 -0.04 2.97 2.75 1dw5A18 ARG 21 H 0.00 1.21 0.20 -0.55 8.46 9.32 1dw5A18 ARG 21 HA 0.00 0.08 0.75 -0.75 4.34 4.41 1dw5A18 ARG 21 HB2 -0.01 0.07 -0.20 -0.04 1.90 1.72 1dw5A18 ARG 21 HB3 -0.01 0.08 -0.02 -0.04 1.80 1.82 1dw5A18 ARG 21 HG2 -0.00 -0.02 -0.22 -0.04 1.67 1.39 1dw5A18 ARG 21 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1dw5A18 ARG 21 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1dw5A18 ARG 21 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1dw5A18 SER 22 H 0.00 0.20 0.11 -0.55 8.46 8.23 1dw5A18 SER 22 HA 0.00 0.05 0.35 -0.75 4.49 4.14 1dw5A18 SER 22 HB2 0.00 0.14 -0.03 -0.04 3.95 4.02 1dw5A18 SER 22 HB3 0.00 0.02 0.21 -0.04 3.93 4.12 1dw5A18 GLY 23 H 0.01 -0.01 -0.67 -0.55 8.43 7.22 1dw5A18 GLY 23 HA2 0.01 0.20 0.26 -0.51 4.01 3.97 1dw5A18 GLY 23 HA3 0.01 0.17 0.71 -0.51 4.01 4.38 1dw5A18 LYS 24 H 0.00 0.58 -0.44 -0.55 8.42 8.02 1dw5A18 LYS 24 HA 0.00 -0.05 0.60 -0.75 4.32 4.12 1dw5A18 LYS 24 HB2 0.00 0.20 0.07 -0.04 1.87 2.09 1dw5A18 LYS 24 HB3 -0.00 -0.29 0.08 -0.04 1.79 1.54 1dw5A18 LYS 24 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 1dw5A18 LYS 24 HG3 0.00 0.12 -0.04 -0.04 1.46 1.49 1dw5A18 LYS 24 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 1dw5A18 LYS 24 HD3 -0.00 -0.08 0.09 -0.04 1.68 1.65 1dw5A18 LYS 24 HE2 0.00 0.08 0.05 -0.04 2.99 3.09 1dw5A18 LYS 24 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1dw5A18 CYS 25 H -0.00 0.01 -0.21 -0.55 8.50 7.75 1dw5A18 CYS 25 HA -0.01 0.10 0.05 -0.75 4.58 3.98 1dw5A18 CYS 25 HB2 -0.00 -0.05 -0.04 -0.04 2.97 2.84 1dw5A18 CYS 25 HB3 -0.01 -0.04 -0.36 -0.04 2.97 2.52