============================================================================= 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 5.387 -5.791 3.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A11 CYS 1 HA 0.01 -0.01 0.21 -0.75 4.58 4.03 1dw5A11 CYS 1 HB2 0.00 -0.02 -0.00 -0.04 2.97 2.90 1dw5A11 CYS 1 HB3 0.00 0.03 0.03 -0.04 2.97 2.99 1dw5A11 LYS 2 H 0.01 0.57 0.12 -0.55 8.42 8.56 1dw5A11 LYS 2 HA 0.00 0.18 0.66 -0.75 4.32 4.41 1dw5A11 LYS 2 HB2 0.01 -0.08 -0.23 -0.04 1.87 1.53 1dw5A11 LYS 2 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 1dw5A11 LYS 2 HG2 0.01 0.04 -0.12 -0.04 1.46 1.35 1dw5A11 LYS 2 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 1dw5A11 LYS 2 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1dw5A11 LYS 2 HD3 0.01 -0.09 0.12 -0.04 1.68 1.67 1dw5A11 LYS 2 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1dw5A11 LYS 2 HE3 0.01 0.11 -0.08 -0.04 2.99 2.99 1dw5A11 GLY 3 H 0.00 0.21 0.18 -0.55 8.43 8.27 1dw5A11 GLY 3 HA2 -0.00 0.09 0.93 -0.51 4.01 4.52 1dw5A11 GLY 3 HA3 -0.00 0.12 0.31 -0.51 4.01 3.92 1dw5A11 LYS 4 H -0.01 0.15 0.11 -0.55 8.42 8.12 1dw5A11 LYS 4 HA -0.00 -0.14 0.28 -0.75 4.32 3.70 1dw5A11 LYS 4 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 1dw5A11 LYS 4 HB3 -0.00 0.05 -0.07 -0.04 1.79 1.73 1dw5A11 LYS 4 HG2 -0.00 0.28 0.04 -0.04 1.46 1.73 1dw5A11 LYS 4 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1dw5A11 LYS 4 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 1dw5A11 LYS 4 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1dw5A11 LYS 4 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1dw5A11 LYS 4 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1dw5A11 GLY 5 H 0.00 0.33 0.03 -0.55 8.43 8.25 1dw5A11 GLY 5 HA2 0.00 0.02 0.36 -0.51 4.01 3.89 1dw5A11 GLY 5 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 1dw5A11 ALA 6 H 0.00 0.55 -0.59 -0.55 8.40 7.81 1dw5A11 ALA 6 HA 0.00 0.08 0.48 -0.75 4.34 4.15 1dw5A11 ALA 6 HB3 0.01 -0.03 0.15 -0.04 1.41 1.50 1dw5A11 LYS 7 H 0.01 0.60 0.34 -0.55 8.42 8.81 1dw5A11 LYS 7 HA 0.01 -0.13 0.39 -0.75 4.32 3.84 1dw5A11 LYS 7 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 1dw5A11 LYS 7 HB3 0.01 0.03 0.18 -0.04 1.79 1.97 1dw5A11 LYS 7 HG2 0.01 -0.08 -0.09 -0.04 1.46 1.26 1dw5A11 LYS 7 HG3 0.01 0.02 -0.14 -0.04 1.46 1.31 1dw5A11 LYS 7 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1dw5A11 LYS 7 HD3 0.00 0.02 0.05 -0.04 1.68 1.72 1dw5A11 LYS 7 HE2 0.00 -0.00 0.05 -0.04 2.99 3.00 1dw5A11 LYS 7 HE3 0.00 0.12 0.19 -0.04 2.99 3.27 1dw5A11 CYS 8 H 0.01 0.63 0.41 -0.55 8.50 9.00 1dw5A11 CYS 8 HA 0.01 0.13 0.62 -0.75 4.58 4.59 1dw5A11 CYS 8 HB2 0.03 -0.28 0.07 -0.04 2.97 2.75 1dw5A11 CYS 8 HB3 0.02 0.21 -0.25 -0.04 2.97 2.91 1dw5A11 SER 9 H 0.02 -0.03 0.02 -0.55 8.46 7.93 1dw5A11 SER 9 HA 0.01 0.27 0.73 -0.75 4.49 4.74 1dw5A11 SER 9 HB2 0.01 0.12 0.07 -0.04 3.95 4.10 1dw5A11 SER 9 HB3 0.01 -0.10 0.19 -0.04 3.93 3.99 1dw5A11 ARG 10 H 0.01 -0.03 0.14 -0.55 8.46 8.03 1dw5A11 ARG 10 HA 0.03 0.28 0.86 -0.75 4.34 4.75 1dw5A11 ARG 10 HB2 0.01 0.09 -0.11 -0.04 1.90 1.85 1dw5A11 ARG 10 HB3 0.00 -0.06 0.08 -0.04 1.80 1.78 1dw5A11 ARG 10 HG2 0.02 0.00 -0.24 -0.04 1.67 1.42 1dw5A11 ARG 10 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 1dw5A11 ARG 10 HD2 0.01 0.02 -0.02 -0.04 3.22 3.18 1dw5A11 ARG 10 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1dw5A11 LEU 11 H -0.01 0.06 0.12 -0.55 8.37 7.98 1dw5A11 LEU 11 HA -0.01 0.23 0.91 -0.75 4.35 4.73 1dw5A11 LEU 11 HB2 -0.09 -0.03 0.08 -0.04 1.64 1.56 1dw5A11 LEU 11 HB3 -0.25 0.07 0.23 -0.04 1.64 1.65 1dw5A11 LEU 11 HG -0.04 0.10 0.04 -0.04 1.64 1.69 1dw5A11 LEU 11 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.80 1dw5A11 LEU 11 HD23 -0.29 0.01 0.03 -0.04 0.89 0.59 1dw5A11 MET 12 H 0.07 0.05 -0.17 -0.55 8.47 7.87 1dw5A11 MET 12 HA -0.01 0.22 0.58 -0.75 4.52 4.56 1dw5A11 MET 12 HB2 0.06 -0.12 0.07 -0.04 2.15 2.12 1dw5A11 MET 12 HB3 0.04 0.13 0.01 -0.04 2.03 2.17 1dw5A11 MET 12 HG2 0.01 -0.22 0.04 -0.04 2.63 2.42 1dw5A11 MET 12 HG3 0.02 -0.02 0.06 -0.04 2.56 2.58 1dw5A11 MET 12 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 1dw5A11 TYR 13 H 0.34 -0.08 -0.04 -0.55 8.29 7.95 1dw5A11 TYR 13 HA 0.00 -0.03 0.32 -0.75 4.56 4.10 1dw5A11 TYR 13 HB2 0.00 0.28 -0.32 -0.04 3.06 2.98 1dw5A11 TYR 13 HB3 0.00 0.06 0.22 -0.04 2.98 3.22 1dw5A11 TYR 13 HD2 0.00 -0.12 -0.02 -0.04 7.15 6.98 1dw5A11 TYR 13 HE2 0.00 0.03 0.02 -0.04 6.85 6.86 1dw5A11 ASP 14 H 0.10 -0.12 -0.27 -0.55 8.40 7.56 1dw5A11 ASP 14 HA 0.05 0.29 0.64 -0.75 4.63 4.86 1dw5A11 ASP 14 HB2 0.03 -0.07 -0.07 -0.04 2.71 2.56 1dw5A11 ASP 14 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 1dw5A11 CYS 15 H 0.03 -0.16 -0.25 -0.55 8.50 7.57 1dw5A11 CYS 15 HA 0.00 0.02 0.18 -0.75 4.58 4.03 1dw5A11 CYS 15 HB2 -0.04 0.24 -0.48 -0.04 2.97 2.66 1dw5A11 CYS 15 HB3 -0.02 -0.04 -0.37 -0.04 2.97 2.51 1dw5A11 CYS 16 H -0.00 1.03 0.27 -0.55 8.50 9.25 1dw5A11 CYS 16 HA -0.01 0.10 0.41 -0.75 4.58 4.32 1dw5A11 CYS 16 HB2 -0.00 0.19 -0.08 -0.04 2.97 3.03 1dw5A11 CYS 16 HB3 -0.01 -0.12 -0.01 -0.04 2.97 2.80 1dw5A11 THR 17 H -0.02 -0.01 -0.36 -0.55 8.28 7.34 1dw5A11 THR 17 HA -0.03 0.21 0.73 -0.75 4.39 4.54 1dw5A11 THR 17 HB -0.02 0.10 -0.10 -0.04 4.32 4.26 1dw5A11 THR 17 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.21 1dw5A11 GLY 18 H -0.07 0.36 -0.07 -0.55 8.43 8.10 1dw5A11 GLY 18 HA2 -0.08 0.04 0.23 -0.51 4.01 3.70 1dw5A11 GLY 18 HA3 -0.05 0.14 0.79 -0.51 4.01 4.38 1dw5A11 SER 19 H -0.07 0.24 0.13 -0.55 8.46 8.21 1dw5A11 SER 19 HA -0.15 0.10 0.75 -0.75 4.49 4.44 1dw5A11 SER 19 HB2 -0.05 0.11 -0.09 -0.04 3.95 3.88 1dw5A11 SER 19 HB3 -0.59 0.06 0.02 -0.04 3.93 3.38 1dw5A11 CYS 20 H 0.11 -0.01 0.05 -0.55 8.50 8.10 1dw5A11 CYS 20 HA 0.03 0.10 0.15 -0.75 4.58 4.12 1dw5A11 CYS 20 HB2 0.12 0.15 -0.00 -0.04 2.97 3.20 1dw5A11 CYS 20 HB3 0.05 0.17 -0.23 -0.04 2.97 2.91 1dw5A11 ARG 21 H 0.01 0.42 0.51 -0.55 8.46 8.85 1dw5A11 ARG 21 HA 0.02 0.12 0.96 -0.75 4.34 4.69 1dw5A11 ARG 21 HB2 -0.00 0.06 0.15 -0.04 1.90 2.07 1dw5A11 ARG 21 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 1dw5A11 ARG 21 HG2 0.01 0.03 0.07 -0.04 1.67 1.73 1dw5A11 ARG 21 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1dw5A11 ARG 21 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1dw5A11 ARG 21 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 1dw5A11 SER 22 H 0.01 0.18 0.17 -0.55 8.46 8.28 1dw5A11 SER 22 HA 0.01 0.04 0.35 -0.75 4.49 4.14 1dw5A11 SER 22 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 1dw5A11 SER 22 HB3 0.01 0.19 -0.09 -0.04 3.93 3.99 1dw5A11 GLY 23 H 0.02 0.06 -0.57 -0.55 8.43 7.39 1dw5A11 GLY 23 HA2 0.02 0.14 0.27 -0.51 4.01 3.92 1dw5A11 GLY 23 HA3 0.01 0.08 0.51 -0.51 4.01 4.10 1dw5A11 LYS 24 H 0.01 0.60 -0.68 -0.55 8.42 7.79 1dw5A11 LYS 24 HA 0.01 -0.14 0.88 -0.75 4.32 4.32 1dw5A11 LYS 24 HB2 0.01 0.10 -0.12 -0.04 1.87 1.81 1dw5A11 LYS 24 HB3 0.01 -0.07 -0.08 -0.04 1.79 1.60 1dw5A11 LYS 24 HG2 0.01 -0.03 -0.51 -0.04 1.46 0.88 1dw5A11 LYS 24 HG3 0.01 0.07 -0.05 -0.04 1.46 1.45 1dw5A11 LYS 24 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1dw5A11 LYS 24 HD3 0.00 -0.03 0.04 -0.04 1.68 1.66 1dw5A11 LYS 24 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1dw5A11 LYS 24 HE3 0.01 0.09 -0.01 -0.04 2.99 3.03 1dw5A11 CYS 25 H 0.01 0.17 -0.58 -0.55 8.50 7.55 1dw5A11 CYS 25 HA 0.01 0.05 0.03 -0.75 4.58 3.92 1dw5A11 CYS 25 HB2 0.01 0.17 -0.22 -0.04 2.97 2.88 1dw5A11 CYS 25 HB3 0.00 -0.06 -0.45 -0.04 2.97 2.42