============================================================================= 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 5.137 -7.830 1.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw4A13 CYS 1 HA 0.02 -0.00 0.21 -0.75 4.58 4.05 1dw4A13 CYS 1 HB2 0.02 0.03 0.08 -0.04 2.97 3.06 1dw4A13 CYS 1 HB3 0.01 -0.02 0.06 -0.04 2.97 2.98 1dw4A13 LYS 2 H 0.02 0.72 0.32 -0.55 8.42 8.93 1dw4A13 LYS 2 HA 0.01 0.25 0.93 -0.75 4.32 4.75 1dw4A13 LYS 2 HB2 0.01 -0.16 -0.35 -0.04 1.87 1.33 1dw4A13 LYS 2 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1dw4A13 LYS 2 HG2 0.01 0.03 -0.34 -0.04 1.46 1.12 1dw4A13 LYS 2 HG3 0.00 -0.06 -0.10 -0.04 1.46 1.26 1dw4A13 LYS 2 HD2 0.00 -0.02 0.12 -0.04 1.69 1.75 1dw4A13 LYS 2 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1dw4A13 LYS 2 HE2 -0.00 0.06 0.06 -0.04 2.99 3.07 1dw4A13 LYS 2 HE3 0.00 -0.03 0.16 -0.04 2.99 3.07 1dw4A13 GLY 3 H 0.00 0.19 0.17 -0.55 8.43 8.25 1dw4A13 GLY 3 HA2 0.01 0.16 0.87 -0.51 4.01 4.54 1dw4A13 GLY 3 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 1dw4A13 LYS 4 H 0.01 0.16 0.14 -0.55 8.42 8.17 1dw4A13 LYS 4 HA 0.01 -0.09 0.44 -0.75 4.32 3.92 1dw4A13 LYS 4 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1dw4A13 LYS 4 HB3 0.01 0.02 0.14 -0.04 1.79 1.91 1dw4A13 LYS 4 HG2 0.00 0.01 -0.18 -0.04 1.46 1.25 1dw4A13 LYS 4 HG3 0.00 0.00 -0.06 -0.04 1.46 1.36 1dw4A13 LYS 4 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1dw4A13 LYS 4 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1dw4A13 LYS 4 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1dw4A13 LYS 4 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1dw4A13 GLY 5 H 0.00 0.37 0.16 -0.55 8.43 8.41 1dw4A13 GLY 5 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 1dw4A13 GLY 5 HA3 0.00 0.14 0.40 -0.51 4.01 4.04 1dw4A13 ALA 6 H 0.00 0.24 -0.71 -0.55 8.40 7.39 1dw4A13 ALA 6 HA -0.00 0.13 0.49 -0.75 4.34 4.21 1dw4A13 ALA 6 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1dw4A13 LYS 7 H -0.00 -0.15 -0.86 -0.55 8.42 6.85 1dw4A13 LYS 7 HA -0.01 0.05 0.50 -0.75 4.32 4.11 1dw4A13 LYS 7 HB2 -0.00 -0.02 -0.36 -0.04 1.87 1.45 1dw4A13 LYS 7 HB3 -0.01 0.04 0.00 -0.04 1.79 1.79 1dw4A13 LYS 7 HG2 -0.01 0.14 0.17 -0.04 1.46 1.72 1dw4A13 LYS 7 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1dw4A13 LYS 7 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1dw4A13 LYS 7 HD3 -0.01 0.05 0.07 -0.04 1.68 1.75 1dw4A13 LYS 7 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1dw4A13 LYS 7 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1dw4A13 CYS 8 H -0.01 0.72 0.26 -0.55 8.50 8.91 1dw4A13 CYS 8 HA -0.02 0.20 0.51 -0.75 4.58 4.52 1dw4A13 CYS 8 HB2 -0.02 0.02 -0.09 -0.04 2.97 2.84 1dw4A13 CYS 8 HB3 -0.02 -0.07 -0.61 -0.04 2.97 2.23 1dw4A13 SER 9 H -0.04 0.01 0.03 -0.55 8.46 7.91 1dw4A13 SER 9 HA -0.03 0.23 0.72 -0.75 4.49 4.66 1dw4A13 SER 9 HB2 -0.04 -0.09 0.12 -0.04 3.95 3.90 1dw4A13 SER 9 HB3 -0.04 0.10 0.00 -0.04 3.93 3.96 1dw4A13 ARG 10 H -0.08 0.02 -0.08 -0.55 8.46 7.77 1dw4A13 ARG 10 HA -0.07 -0.10 0.29 -0.75 4.34 3.71 1dw4A13 ARG 10 HB2 -0.05 -0.01 0.01 -0.04 1.90 1.81 1dw4A13 ARG 10 HB3 -0.04 0.31 0.32 -0.04 1.80 2.35 1dw4A13 ARG 10 HG2 -0.03 0.10 -0.24 -0.04 1.67 1.45 1dw4A13 ARG 10 HG3 -0.05 -0.16 -0.27 -0.04 1.67 1.14 1dw4A13 ARG 10 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.15 1dw4A13 ARG 10 HD3 -0.04 -0.01 -0.07 -0.04 3.22 3.05 1dw4A13 LEU 11 H -0.16 0.05 0.12 -0.55 8.37 7.83 1dw4A13 LEU 11 HA -0.48 -0.00 0.35 -0.75 4.35 3.47 1dw4A13 LEU 11 HB2 -0.11 0.15 -0.45 -0.04 1.64 1.18 1dw4A13 LEU 11 HB3 -0.17 0.06 0.33 -0.04 1.64 1.82 1dw4A13 LEU 11 HG -0.11 -0.06 0.06 -0.04 1.64 1.48 1dw4A13 LEU 11 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1dw4A13 LEU 11 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 1dw4A13 MET 12 H -0.34 -0.17 0.02 -0.55 8.47 7.44 1dw4A13 MET 12 HA -0.20 0.35 0.83 -0.75 4.52 4.74 1dw4A13 MET 12 HB2 -0.10 -0.20 0.00 -0.04 2.15 1.82 1dw4A13 MET 12 HB3 -0.06 0.15 -0.02 -0.04 2.03 2.06 1dw4A13 MET 12 HG2 -0.12 -0.18 -0.41 -0.04 2.63 1.88 1dw4A13 MET 12 HG3 -0.06 -0.03 -0.03 -0.04 2.56 2.40 1dw4A13 MET 12 HE3 -0.05 0.00 -0.06 -0.04 2.10 1.95 1dw4A13 TYR 13 H -0.37 -0.23 0.09 -0.55 8.29 7.23 1dw4A13 TYR 13 HA 0.00 -0.02 0.33 -0.75 4.56 4.12 1dw4A13 TYR 13 HB2 0.00 0.30 0.16 -0.04 3.06 3.47 1dw4A13 TYR 13 HB3 0.00 0.06 0.12 -0.04 2.98 3.12 1dw4A13 TYR 13 HD2 0.00 0.07 -0.11 -0.04 7.15 7.07 1dw4A13 TYR 13 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1dw4A13 ASP 14 H 0.02 -0.16 -0.06 -0.55 8.40 7.64 1dw4A13 ASP 14 HA 0.04 0.32 0.71 -0.75 4.63 4.95 1dw4A13 ASP 14 HB2 0.00 -0.10 -0.05 -0.04 2.71 2.53 1dw4A13 ASP 14 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 1dw4A13 CYS 15 H 0.04 -0.18 -0.11 -0.55 8.50 7.70 1dw4A13 CYS 15 HA 0.02 0.04 0.28 -0.75 4.58 4.16 1dw4A13 CYS 15 HB2 0.04 0.23 -0.29 -0.04 2.97 2.91 1dw4A13 CYS 15 HB3 0.02 -0.00 -0.17 -0.04 2.97 2.78 1dw4A13 CYS 16 H 0.02 0.88 0.37 -0.55 8.50 9.21 1dw4A13 CYS 16 HA 0.02 0.06 0.32 -0.75 4.58 4.22 1dw4A13 CYS 16 HB2 0.01 0.35 0.21 -0.04 2.97 3.51 1dw4A13 CYS 16 HB3 0.01 -0.09 -0.03 -0.04 2.97 2.81 1dw4A13 THR 17 H 0.02 -0.03 -0.75 -0.55 8.28 6.97 1dw4A13 THR 17 HA 0.01 0.17 0.75 -0.75 4.39 4.57 1dw4A13 THR 17 HB 0.01 -0.03 -0.09 -0.04 4.32 4.17 1dw4A13 THR 17 HG23 0.01 0.06 -0.06 -0.04 1.22 1.18 1dw4A13 GLY 18 H 0.02 0.12 0.09 -0.55 8.43 8.11 1dw4A13 GLY 18 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1dw4A13 GLY 18 HA3 0.02 0.01 0.41 -0.51 4.01 3.94 1dw4A13 SER 19 H 0.04 0.15 0.16 -0.55 8.46 8.27 1dw4A13 SER 19 HA 0.09 0.12 0.68 -0.75 4.49 4.64 1dw4A13 SER 19 HB2 0.08 0.12 0.05 -0.04 3.95 4.16 1dw4A13 SER 19 HB3 0.14 -0.22 0.21 -0.04 3.93 4.02 1dw4A13 CYS 20 H -0.00 -0.02 0.17 -0.55 8.50 8.10 1dw4A13 CYS 20 HA -0.01 0.22 0.51 -0.75 4.58 4.55 1dw4A13 CYS 20 HB2 -0.05 -0.06 0.02 -0.04 2.97 2.84 1dw4A13 CYS 20 HB3 -0.03 0.08 -0.19 -0.04 2.97 2.79 1dw4A13 ARG 21 H -0.01 1.03 0.33 -0.55 8.46 9.26 1dw4A13 ARG 21 HA 0.00 0.09 0.79 -0.75 4.34 4.47 1dw4A13 ARG 21 HB2 0.01 0.06 -0.14 -0.04 1.90 1.78 1dw4A13 ARG 21 HB3 0.00 0.07 0.09 -0.04 1.80 1.92 1dw4A13 ARG 21 HG2 0.00 0.01 -0.09 -0.04 1.67 1.55 1dw4A13 ARG 21 HG3 0.00 -0.04 -0.05 -0.04 1.67 1.54 1dw4A13 ARG 21 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1dw4A13 ARG 21 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1dw4A13 SER 22 H -0.00 0.21 0.11 -0.55 8.46 8.23 1dw4A13 SER 22 HA -0.01 0.06 0.35 -0.75 4.49 4.15 1dw4A13 SER 22 HB2 -0.00 0.23 0.07 -0.04 3.95 4.21 1dw4A13 SER 22 HB3 -0.00 0.03 0.21 -0.04 3.93 4.12 1dw4A13 GLY 23 H -0.01 -0.07 -0.64 -0.55 8.43 7.16 1dw4A13 GLY 23 HA2 -0.02 0.05 0.18 -0.51 4.01 3.71 1dw4A13 GLY 23 HA3 -0.01 0.26 0.78 -0.51 4.01 4.52 1dw4A13 LYS 24 H -0.01 0.54 -0.25 -0.55 8.42 8.16 1dw4A13 LYS 24 HA -0.01 0.08 0.88 -0.75 4.32 4.52 1dw4A13 LYS 24 HB2 -0.00 0.16 0.09 -0.04 1.87 2.08 1dw4A13 LYS 24 HB3 -0.00 -0.13 0.12 -0.04 1.79 1.73 1dw4A13 LYS 24 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.42 1dw4A13 LYS 24 HG3 -0.01 -0.03 -0.37 -0.04 1.46 1.01 1dw4A13 LYS 24 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1dw4A13 LYS 24 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1dw4A13 LYS 24 HE2 -0.00 0.08 0.00 -0.04 2.99 3.02 1dw4A13 LYS 24 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1dw4A13 CYS 25 H -0.00 -0.04 -0.07 -0.55 8.50 7.84 1dw4A13 CYS 25 HA 0.00 0.10 0.15 -0.75 4.58 4.09 1dw4A13 CYS 25 HB2 0.00 -0.17 0.03 -0.04 2.97 2.80 1dw4A13 CYS 25 HB3 0.01 0.05 -0.04 -0.04 2.97 2.95