============================================================================= 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 5.960 -6.051 3.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A5 CYS 1 HA 0.00 0.03 0.22 -0.75 4.58 4.08 1dw5A5 CYS 1 HB2 -0.01 0.01 0.05 -0.04 2.97 2.98 1dw5A5 CYS 1 HB3 -0.00 -0.01 0.05 -0.04 2.97 2.97 1dw5A5 LYS 2 H -0.00 0.32 0.00 -0.55 8.42 8.19 1dw5A5 LYS 2 HA -0.00 0.26 0.86 -0.75 4.32 4.69 1dw5A5 LYS 2 HB2 0.00 -0.04 -0.06 -0.04 1.87 1.72 1dw5A5 LYS 2 HB3 0.00 -0.07 0.18 -0.04 1.79 1.86 1dw5A5 LYS 2 HG2 0.00 0.13 -0.23 -0.04 1.46 1.32 1dw5A5 LYS 2 HG3 0.01 0.01 -0.05 -0.04 1.46 1.38 1dw5A5 LYS 2 HD2 0.00 -0.03 0.05 -0.04 1.69 1.66 1dw5A5 LYS 2 HD3 0.00 -0.01 0.09 -0.04 1.68 1.72 1dw5A5 LYS 2 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1dw5A5 LYS 2 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.92 1dw5A5 GLY 3 H -0.00 0.20 0.16 -0.55 8.43 8.24 1dw5A5 GLY 3 HA2 -0.01 0.11 0.89 -0.51 4.01 4.49 1dw5A5 GLY 3 HA3 -0.01 0.10 0.33 -0.51 4.01 3.92 1dw5A5 LYS 4 H -0.01 0.16 0.14 -0.55 8.42 8.16 1dw5A5 LYS 4 HA -0.00 -0.10 0.35 -0.75 4.32 3.81 1dw5A5 LYS 4 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 1dw5A5 LYS 4 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 1dw5A5 LYS 4 HG2 -0.01 0.08 0.02 -0.04 1.46 1.52 1dw5A5 LYS 4 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.36 1dw5A5 LYS 4 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.67 1dw5A5 LYS 4 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1dw5A5 LYS 4 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 1dw5A5 LYS 4 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 1dw5A5 GLY 5 H -0.00 0.37 0.02 -0.55 8.43 8.27 1dw5A5 GLY 5 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1dw5A5 GLY 5 HA3 0.00 0.20 0.69 -0.51 4.01 4.39 1dw5A5 ALA 6 H 0.00 0.40 -0.70 -0.55 8.40 7.56 1dw5A5 ALA 6 HA 0.00 0.08 0.46 -0.75 4.34 4.13 1dw5A5 ALA 6 HB3 0.00 -0.02 0.15 -0.04 1.41 1.49 1dw5A5 LYS 7 H 0.00 0.63 0.35 -0.55 8.42 8.85 1dw5A5 LYS 7 HA 0.01 -0.16 0.40 -0.75 4.32 3.81 1dw5A5 LYS 7 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 1dw5A5 LYS 7 HB3 0.00 0.05 0.19 -0.04 1.79 1.99 1dw5A5 LYS 7 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.28 1dw5A5 LYS 7 HG3 0.01 0.01 -0.14 -0.04 1.46 1.30 1dw5A5 LYS 7 HD2 0.00 0.01 0.04 -0.04 1.69 1.71 1dw5A5 LYS 7 HD3 0.00 0.01 0.09 -0.04 1.68 1.74 1dw5A5 LYS 7 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1dw5A5 LYS 7 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1dw5A5 CYS 8 H 0.01 0.49 0.40 -0.55 8.50 8.85 1dw5A5 CYS 8 HA 0.01 0.08 0.55 -0.75 4.58 4.47 1dw5A5 CYS 8 HB2 0.03 -0.29 0.10 -0.04 2.97 2.77 1dw5A5 CYS 8 HB3 0.02 0.24 -0.19 -0.04 2.97 3.00 1dw5A5 SER 9 H 0.03 -0.02 0.07 -0.55 8.46 7.98 1dw5A5 SER 9 HA 0.01 0.27 0.77 -0.75 4.49 4.79 1dw5A5 SER 9 HB2 0.01 0.11 0.11 -0.04 3.95 4.14 1dw5A5 SER 9 HB3 0.02 -0.27 0.27 -0.04 3.93 3.91 1dw5A5 ARG 10 H 0.02 -0.01 0.20 -0.55 8.46 8.12 1dw5A5 ARG 10 HA 0.04 0.26 0.89 -0.75 4.34 4.77 1dw5A5 ARG 10 HB2 0.01 0.00 -0.04 -0.04 1.90 1.84 1dw5A5 ARG 10 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 1dw5A5 ARG 10 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 1dw5A5 ARG 10 HG3 0.02 0.02 -0.01 -0.04 1.67 1.67 1dw5A5 ARG 10 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1dw5A5 ARG 10 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 1dw5A5 LEU 11 H 0.01 -0.05 0.18 -0.55 8.37 7.96 1dw5A5 LEU 11 HA 0.08 0.24 0.84 -0.75 4.35 4.75 1dw5A5 LEU 11 HB2 -0.06 -0.05 0.01 -0.04 1.64 1.50 1dw5A5 LEU 11 HB3 -0.21 0.07 0.15 -0.04 1.64 1.61 1dw5A5 LEU 11 HG -0.02 0.10 0.10 -0.04 1.64 1.78 1dw5A5 LEU 11 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1dw5A5 LEU 11 HD23 -0.25 0.01 0.03 -0.04 0.89 0.64 1dw5A5 MET 12 H 0.06 -0.04 -0.03 -0.55 8.47 7.92 1dw5A5 MET 12 HA 0.01 0.14 0.38 -0.75 4.52 4.30 1dw5A5 MET 12 HB2 0.06 -0.13 0.02 -0.04 2.15 2.05 1dw5A5 MET 12 HB3 0.04 0.16 -0.04 -0.04 2.03 2.15 1dw5A5 MET 12 HG2 0.01 -0.03 0.08 -0.04 2.63 2.65 1dw5A5 MET 12 HG3 0.02 -0.19 0.12 -0.04 2.56 2.47 1dw5A5 MET 12 HE3 0.01 0.03 0.04 -0.04 2.10 2.13 1dw5A5 TYR 13 H 0.32 -0.13 -0.55 -0.55 8.29 7.37 1dw5A5 TYR 13 HA 0.00 -0.09 0.27 -0.75 4.56 3.99 1dw5A5 TYR 13 HB2 0.00 0.18 -0.36 -0.04 3.06 2.84 1dw5A5 TYR 13 HB3 0.00 0.04 0.13 -0.04 2.98 3.11 1dw5A5 TYR 13 HD2 0.00 -0.11 -0.05 -0.04 7.15 6.95 1dw5A5 TYR 13 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 1dw5A5 ASP 14 H 0.05 -0.20 -0.01 -0.55 8.40 7.68 1dw5A5 ASP 14 HA 0.03 0.30 0.77 -0.75 4.63 4.98 1dw5A5 ASP 14 HB2 0.03 -0.14 -0.10 -0.04 2.71 2.47 1dw5A5 ASP 14 HB3 0.02 -0.00 -0.09 -0.04 2.70 2.59 1dw5A5 CYS 15 H -0.00 -0.18 -0.02 -0.55 8.50 7.75 1dw5A5 CYS 15 HA -0.01 -0.04 0.10 -0.75 4.58 3.87 1dw5A5 CYS 15 HB2 -0.05 0.30 -0.50 -0.04 2.97 2.68 1dw5A5 CYS 15 HB3 -0.02 -0.00 -0.37 -0.04 2.97 2.53 1dw5A5 CYS 16 H -0.01 0.81 0.27 -0.55 8.50 9.01 1dw5A5 CYS 16 HA -0.02 0.08 0.44 -0.75 4.58 4.33 1dw5A5 CYS 16 HB2 -0.01 0.07 -0.07 -0.04 2.97 2.92 1dw5A5 CYS 16 HB3 -0.01 -0.11 0.00 -0.04 2.97 2.81 1dw5A5 THR 17 H -0.03 0.00 -0.39 -0.55 8.28 7.32 1dw5A5 THR 17 HA -0.03 0.19 0.86 -0.75 4.39 4.65 1dw5A5 THR 17 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 1dw5A5 THR 17 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.11 1dw5A5 GLY 18 H -0.06 0.23 -0.05 -0.55 8.43 8.00 1dw5A5 GLY 18 HA2 -0.06 0.01 0.26 -0.51 4.01 3.71 1dw5A5 GLY 18 HA3 -0.04 0.16 0.79 -0.51 4.01 4.40 1dw5A5 SER 19 H -0.06 0.19 0.10 -0.55 8.46 8.14 1dw5A5 SER 19 HA -0.13 0.13 0.80 -0.75 4.49 4.54 1dw5A5 SER 19 HB2 -0.11 -0.07 0.10 -0.04 3.95 3.82 1dw5A5 SER 19 HB3 -0.22 0.02 -0.13 -0.04 3.93 3.56 1dw5A5 CYS 20 H 0.05 -0.01 0.01 -0.55 8.50 8.00 1dw5A5 CYS 20 HA 0.02 -0.01 0.06 -0.75 4.58 3.89 1dw5A5 CYS 20 HB2 0.08 0.09 -0.11 -0.04 2.97 2.99 1dw5A5 CYS 20 HB3 0.04 0.21 -0.26 -0.04 2.97 2.92 1dw5A5 ARG 21 H 0.01 1.03 0.29 -0.55 8.46 9.23 1dw5A5 ARG 21 HA 0.01 0.12 1.00 -0.75 4.34 4.72 1dw5A5 ARG 21 HB2 -0.00 0.05 0.03 -0.04 1.90 1.94 1dw5A5 ARG 21 HB3 0.00 0.06 0.11 -0.04 1.80 1.93 1dw5A5 ARG 21 HG2 0.00 -0.02 -0.09 -0.04 1.67 1.52 1dw5A5 ARG 21 HG3 0.00 -0.02 0.10 -0.04 1.67 1.72 1dw5A5 ARG 21 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1dw5A5 ARG 21 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1dw5A5 SER 22 H 0.01 0.19 0.14 -0.55 8.46 8.26 1dw5A5 SER 22 HA 0.01 0.03 0.35 -0.75 4.49 4.12 1dw5A5 SER 22 HB2 0.01 0.14 -0.10 -0.04 3.95 3.95 1dw5A5 SER 22 HB3 0.01 0.00 0.22 -0.04 3.93 4.11 1dw5A5 GLY 23 H 0.02 -0.01 -0.92 -0.55 8.43 6.97 1dw5A5 GLY 23 HA2 0.02 0.18 0.27 -0.51 4.01 3.97 1dw5A5 GLY 23 HA3 0.01 0.13 0.77 -0.51 4.01 4.41 1dw5A5 LYS 24 H 0.01 0.43 -0.34 -0.55 8.42 7.96 1dw5A5 LYS 24 HA 0.01 -0.15 0.80 -0.75 4.32 4.23 1dw5A5 LYS 24 HB2 0.00 0.10 0.04 -0.04 1.87 1.97 1dw5A5 LYS 24 HB3 0.00 -0.09 -0.05 -0.04 1.79 1.62 1dw5A5 LYS 24 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1dw5A5 LYS 24 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 1dw5A5 LYS 24 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1dw5A5 LYS 24 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1dw5A5 LYS 24 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1dw5A5 LYS 24 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1dw5A5 CYS 25 H 0.01 0.18 -0.55 -0.55 8.50 7.59 1dw5A5 CYS 25 HA 0.00 0.03 0.02 -0.75 4.58 3.88 1dw5A5 CYS 25 HB2 0.00 0.07 -0.13 -0.04 2.97 2.87 1dw5A5 CYS 25 HB3 -0.00 0.01 -0.29 -0.04 2.97 2.64