============================================================================= 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 6.053 -6.551 2.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A7 CYS 1 HA 0.02 -0.04 0.17 -0.75 4.58 3.97 1dw5A7 CYS 1 HB2 0.02 -0.04 -0.16 -0.04 2.97 2.75 1dw5A7 CYS 1 HB3 0.02 0.01 -0.06 -0.04 2.97 2.89 1dw5A7 LYS 2 H 0.02 0.60 0.26 -0.55 8.42 8.74 1dw5A7 LYS 2 HA 0.01 0.11 0.64 -0.75 4.32 4.33 1dw5A7 LYS 2 HB2 0.01 0.12 0.09 -0.04 1.87 2.06 1dw5A7 LYS 2 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 1dw5A7 LYS 2 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1dw5A7 LYS 2 HG3 0.00 -0.01 0.08 -0.04 1.46 1.50 1dw5A7 LYS 2 HD2 0.01 0.05 -0.24 -0.04 1.69 1.46 1dw5A7 LYS 2 HD3 0.01 0.04 0.07 -0.04 1.68 1.76 1dw5A7 LYS 2 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1dw5A7 LYS 2 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1dw5A7 GLY 3 H 0.01 0.15 0.19 -0.55 8.43 8.24 1dw5A7 GLY 3 HA2 0.01 0.07 0.66 -0.51 4.01 4.24 1dw5A7 GLY 3 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1dw5A7 LYS 4 H 0.01 0.15 0.11 -0.55 8.42 8.14 1dw5A7 LYS 4 HA 0.00 -0.16 0.29 -0.75 4.32 3.70 1dw5A7 LYS 4 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1dw5A7 LYS 4 HB3 0.01 0.11 0.15 -0.04 1.79 2.01 1dw5A7 LYS 4 HG2 0.00 -0.05 -0.07 -0.04 1.46 1.30 1dw5A7 LYS 4 HG3 0.00 0.04 -0.26 -0.04 1.46 1.20 1dw5A7 LYS 4 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1dw5A7 LYS 4 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 1dw5A7 LYS 4 HE2 0.00 -0.09 0.07 -0.04 2.99 2.93 1dw5A7 LYS 4 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1dw5A7 GLY 5 H 0.00 0.39 0.09 -0.55 8.43 8.37 1dw5A7 GLY 5 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 1dw5A7 GLY 5 HA3 -0.00 0.12 0.39 -0.51 4.01 4.01 1dw5A7 ALA 6 H 0.00 0.16 -0.65 -0.55 8.40 7.36 1dw5A7 ALA 6 HA -0.00 0.11 0.49 -0.75 4.34 4.19 1dw5A7 ALA 6 HB3 0.00 -0.03 0.14 -0.04 1.41 1.48 1dw5A7 LYS 7 H -0.00 0.02 -0.92 -0.55 8.42 6.96 1dw5A7 LYS 7 HA -0.01 0.04 0.43 -0.75 4.32 4.03 1dw5A7 LYS 7 HB2 -0.00 -0.02 -0.39 -0.04 1.87 1.42 1dw5A7 LYS 7 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 1dw5A7 LYS 7 HG2 -0.01 0.08 0.13 -0.04 1.46 1.62 1dw5A7 LYS 7 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1dw5A7 LYS 7 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1dw5A7 LYS 7 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.68 1dw5A7 LYS 7 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1dw5A7 LYS 7 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1dw5A7 CYS 8 H -0.01 0.67 0.32 -0.55 8.50 8.92 1dw5A7 CYS 8 HA -0.01 0.10 0.27 -0.75 4.58 4.17 1dw5A7 CYS 8 HB2 -0.03 -0.22 -0.02 -0.04 2.97 2.66 1dw5A7 CYS 8 HB3 -0.02 0.26 -0.46 -0.04 2.97 2.71 1dw5A7 SER 9 H -0.04 -0.03 -0.06 -0.55 8.46 7.79 1dw5A7 SER 9 HA -0.03 0.32 0.87 -0.75 4.49 4.90 1dw5A7 SER 9 HB2 -0.02 0.14 0.03 -0.04 3.95 4.06 1dw5A7 SER 9 HB3 -0.04 -0.12 0.18 -0.04 3.93 3.91 1dw5A7 ARG 10 H -0.07 -0.06 0.15 -0.55 8.46 7.93 1dw5A7 ARG 10 HA -0.07 0.21 0.76 -0.75 4.34 4.49 1dw5A7 ARG 10 HB2 -0.04 0.03 -0.19 -0.04 1.90 1.66 1dw5A7 ARG 10 HB3 -0.06 0.01 0.00 -0.04 1.80 1.71 1dw5A7 ARG 10 HG2 -0.05 0.00 0.05 -0.04 1.67 1.63 1dw5A7 ARG 10 HG3 -0.04 0.04 0.00 -0.04 1.67 1.64 1dw5A7 ARG 10 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.10 1dw5A7 ARG 10 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 1dw5A7 LEU 11 H -0.11 0.05 0.13 -0.55 8.37 7.89 1dw5A7 LEU 11 HA -0.49 0.19 0.80 -0.75 4.35 4.09 1dw5A7 LEU 11 HB2 -0.11 -0.02 0.02 -0.04 1.64 1.49 1dw5A7 LEU 11 HB3 -0.18 0.07 0.22 -0.04 1.64 1.71 1dw5A7 LEU 11 HG -0.25 0.12 0.12 -0.04 1.64 1.59 1dw5A7 LEU 11 HD13 -0.06 -0.03 -0.18 -0.04 0.93 0.62 1dw5A7 LEU 11 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1dw5A7 MET 12 H -0.17 -0.02 -0.01 -0.55 8.47 7.73 1dw5A7 MET 12 HA -0.02 0.21 0.55 -0.75 4.52 4.50 1dw5A7 MET 12 HB2 -0.05 -0.14 0.02 -0.04 2.15 1.94 1dw5A7 MET 12 HB3 -0.00 0.16 -0.02 -0.04 2.03 2.13 1dw5A7 MET 12 HG2 -0.05 -0.19 0.02 -0.04 2.63 2.37 1dw5A7 MET 12 HG3 -0.03 -0.01 0.04 -0.04 2.56 2.51 1dw5A7 MET 12 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1dw5A7 TYR 13 H -0.29 -0.12 -0.22 -0.55 8.29 7.11 1dw5A7 TYR 13 HA 0.00 -0.06 0.32 -0.75 4.56 4.07 1dw5A7 TYR 13 HB2 0.00 0.30 -0.11 -0.04 3.06 3.22 1dw5A7 TYR 13 HB3 0.00 0.03 0.15 -0.04 2.98 3.12 1dw5A7 TYR 13 HD2 0.00 0.05 -0.05 -0.04 7.15 7.11 1dw5A7 TYR 13 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1dw5A7 ASP 14 H 0.04 -0.08 -0.01 -0.55 8.40 7.81 1dw5A7 ASP 14 HA 0.05 0.31 0.73 -0.75 4.63 4.98 1dw5A7 ASP 14 HB2 0.02 -0.00 0.07 -0.04 2.71 2.75 1dw5A7 ASP 14 HB3 0.03 0.13 -0.05 -0.04 2.70 2.77 1dw5A7 CYS 15 H 0.06 -0.05 -0.01 -0.55 8.50 7.95 1dw5A7 CYS 15 HA 0.02 0.21 0.51 -0.75 4.58 4.57 1dw5A7 CYS 15 HB2 0.04 0.40 -0.16 -0.04 2.97 3.21 1dw5A7 CYS 15 HB3 0.02 -0.07 -0.36 -0.04 2.97 2.52 1dw5A7 CYS 16 H 0.02 1.23 0.25 -0.55 8.50 9.44 1dw5A7 CYS 16 HA 0.02 0.07 0.34 -0.75 4.58 4.25 1dw5A7 CYS 16 HB2 0.01 0.15 -0.29 -0.04 2.97 2.80 1dw5A7 CYS 16 HB3 0.01 -0.11 -0.10 -0.04 2.97 2.73 1dw5A7 THR 17 H 0.02 -0.02 -0.46 -0.55 8.28 7.27 1dw5A7 THR 17 HA 0.02 0.18 0.58 -0.75 4.39 4.41 1dw5A7 THR 17 HB 0.01 0.14 -0.09 -0.04 4.32 4.33 1dw5A7 THR 17 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1dw5A7 GLY 18 H 0.03 0.38 -0.03 -0.55 8.43 8.26 1dw5A7 GLY 18 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 1dw5A7 GLY 18 HA3 0.02 0.09 0.64 -0.51 4.01 4.24 1dw5A7 SER 19 H 0.02 0.26 0.14 -0.55 8.46 8.33 1dw5A7 SER 19 HA 0.03 0.08 0.81 -0.75 4.49 4.67 1dw5A7 SER 19 HB2 0.07 0.04 -0.14 -0.04 3.95 3.88 1dw5A7 SER 19 HB3 0.02 0.06 -0.02 -0.04 3.93 3.94 1dw5A7 CYS 20 H -0.08 0.04 0.07 -0.55 8.50 7.98 1dw5A7 CYS 20 HA -0.03 0.20 0.28 -0.75 4.58 4.27 1dw5A7 CYS 20 HB2 -0.12 0.20 0.02 -0.04 2.97 3.04 1dw5A7 CYS 20 HB3 -0.06 0.10 -0.23 -0.04 2.97 2.73 1dw5A7 ARG 21 H -0.02 1.14 0.40 -0.55 8.46 9.43 1dw5A7 ARG 21 HA -0.02 0.12 0.89 -0.75 4.34 4.58 1dw5A7 ARG 21 HB2 -0.01 0.07 -0.09 -0.04 1.90 1.83 1dw5A7 ARG 21 HB3 -0.01 0.04 0.11 -0.04 1.80 1.90 1dw5A7 ARG 21 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.54 1dw5A7 ARG 21 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.52 1dw5A7 ARG 21 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1dw5A7 ARG 21 HD3 -0.00 0.03 0.04 -0.04 3.22 3.24 1dw5A7 SER 22 H -0.01 0.22 0.13 -0.55 8.46 8.25 1dw5A7 SER 22 HA -0.01 0.04 0.36 -0.75 4.49 4.13 1dw5A7 SER 22 HB2 -0.01 -0.04 -0.41 -0.04 3.95 3.45 1dw5A7 SER 22 HB3 -0.01 0.06 0.19 -0.04 3.93 4.12 1dw5A7 GLY 23 H -0.02 -0.03 -0.71 -0.55 8.43 7.12 1dw5A7 GLY 23 HA2 -0.02 0.19 0.24 -0.51 4.01 3.90 1dw5A7 GLY 23 HA3 -0.01 0.20 0.83 -0.51 4.01 4.51 1dw5A7 LYS 24 H -0.01 0.47 -0.20 -0.55 8.42 8.13 1dw5A7 LYS 24 HA -0.01 0.03 0.80 -0.75 4.32 4.39 1dw5A7 LYS 24 HB2 -0.01 0.07 -0.02 -0.04 1.87 1.88 1dw5A7 LYS 24 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1dw5A7 LYS 24 HG2 -0.01 0.23 -0.03 -0.04 1.46 1.61 1dw5A7 LYS 24 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.41 1dw5A7 LYS 24 HD2 -0.01 0.02 -0.52 -0.04 1.69 1.14 1dw5A7 LYS 24 HD3 -0.01 0.14 -0.19 -0.04 1.68 1.58 1dw5A7 LYS 24 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1dw5A7 LYS 24 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1dw5A7 CYS 25 H -0.01 0.05 -0.25 -0.55 8.50 7.74 1dw5A7 CYS 25 HA -0.01 0.08 -0.07 -0.75 4.58 3.83 1dw5A7 CYS 25 HB2 -0.00 -0.01 -0.13 -0.04 2.97 2.79 1dw5A7 CYS 25 HB3 0.00 -0.02 -0.20 -0.04 2.97 2.71