============================================================================= 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 5.423 -7.124 1.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw4A15 CYS 1 HA 0.01 0.03 0.21 -0.75 4.58 4.07 1dw4A15 CYS 1 HB2 0.00 0.05 0.08 -0.04 2.97 3.06 1dw4A15 CYS 1 HB3 0.01 -0.01 0.07 -0.04 2.97 2.99 1dw4A15 LYS 2 H -0.00 0.57 0.29 -0.55 8.42 8.72 1dw4A15 LYS 2 HA -0.00 0.23 0.94 -0.75 4.32 4.74 1dw4A15 LYS 2 HB2 -0.00 -0.02 -0.18 -0.04 1.87 1.62 1dw4A15 LYS 2 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 1dw4A15 LYS 2 HG2 0.00 0.14 -0.49 -0.04 1.46 1.07 1dw4A15 LYS 2 HG3 0.00 -0.03 -0.11 -0.04 1.46 1.29 1dw4A15 LYS 2 HD2 0.00 -0.05 0.02 -0.04 1.69 1.61 1dw4A15 LYS 2 HD3 0.00 -0.02 0.09 -0.04 1.68 1.71 1dw4A15 LYS 2 HE2 0.00 0.10 -0.05 -0.04 2.99 3.00 1dw4A15 LYS 2 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.89 1dw4A15 GLY 3 H -0.01 0.18 0.13 -0.55 8.43 8.19 1dw4A15 GLY 3 HA2 -0.01 0.09 0.91 -0.51 4.01 4.49 1dw4A15 GLY 3 HA3 -0.01 0.10 0.34 -0.51 4.01 3.94 1dw4A15 LYS 4 H -0.01 0.13 0.14 -0.55 8.42 8.13 1dw4A15 LYS 4 HA -0.02 -0.14 0.36 -0.75 4.32 3.77 1dw4A15 LYS 4 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 1dw4A15 LYS 4 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1dw4A15 LYS 4 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.25 1dw4A15 LYS 4 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.30 1dw4A15 LYS 4 HD2 -0.01 0.07 -0.05 -0.04 1.69 1.66 1dw4A15 LYS 4 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 1dw4A15 LYS 4 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1dw4A15 LYS 4 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1dw4A15 GLY 5 H -0.01 0.29 -0.03 -0.55 8.43 8.13 1dw4A15 GLY 5 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1dw4A15 GLY 5 HA3 -0.00 0.23 0.78 -0.51 4.01 4.50 1dw4A15 ALA 6 H -0.01 0.38 -0.49 -0.55 8.40 7.74 1dw4A15 ALA 6 HA -0.00 0.10 0.47 -0.75 4.34 4.16 1dw4A15 ALA 6 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1dw4A15 LYS 7 H -0.00 0.56 0.29 -0.55 8.42 8.71 1dw4A15 LYS 7 HA 0.00 -0.09 0.47 -0.75 4.32 3.94 1dw4A15 LYS 7 HB2 0.00 0.15 0.15 -0.04 1.87 2.13 1dw4A15 LYS 7 HB3 0.00 0.01 0.18 -0.04 1.79 1.94 1dw4A15 LYS 7 HG2 0.00 -0.09 -0.10 -0.04 1.46 1.23 1dw4A15 LYS 7 HG3 0.00 0.02 -0.14 -0.04 1.46 1.30 1dw4A15 LYS 7 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1dw4A15 LYS 7 HD3 0.00 0.04 0.08 -0.04 1.68 1.76 1dw4A15 LYS 7 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 1dw4A15 LYS 7 HE3 0.00 0.01 0.12 -0.04 2.99 3.08 1dw4A15 CYS 8 H 0.01 0.58 0.18 -0.55 8.50 8.71 1dw4A15 CYS 8 HA 0.01 0.24 0.75 -0.75 4.58 4.83 1dw4A15 CYS 8 HB2 0.02 0.03 0.01 -0.04 2.97 3.00 1dw4A15 CYS 8 HB3 0.01 0.01 -0.27 -0.04 2.97 2.68 1dw4A15 SER 9 H 0.03 -0.02 0.16 -0.55 8.46 8.08 1dw4A15 SER 9 HA 0.01 0.27 0.75 -0.75 4.49 4.77 1dw4A15 SER 9 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1dw4A15 SER 9 HB3 0.02 -0.13 0.10 -0.04 3.93 3.88 1dw4A15 ARG 10 H 0.04 -0.26 0.14 -0.55 8.46 7.83 1dw4A15 ARG 10 HA 0.03 0.11 0.34 -0.75 4.34 4.07 1dw4A15 ARG 10 HB2 0.03 0.02 0.05 -0.04 1.90 1.96 1dw4A15 ARG 10 HB3 0.02 0.34 0.16 -0.04 1.80 2.28 1dw4A15 ARG 10 HG2 0.03 -0.36 -0.13 -0.04 1.67 1.16 1dw4A15 ARG 10 HG3 0.02 0.06 -0.15 -0.04 1.67 1.57 1dw4A15 ARG 10 HD2 0.01 0.14 -0.19 -0.04 3.22 3.14 1dw4A15 ARG 10 HD3 0.01 -0.01 -0.11 -0.04 3.22 3.07 1dw4A15 LEU 11 H 0.06 0.01 0.18 -0.55 8.37 8.08 1dw4A15 LEU 11 HA 0.28 0.17 0.69 -0.75 4.35 4.73 1dw4A15 LEU 11 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 1dw4A15 LEU 11 HB3 -0.03 0.06 0.17 -0.04 1.64 1.81 1dw4A15 LEU 11 HG 0.19 0.18 0.22 -0.04 1.64 2.19 1dw4A15 LEU 11 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 1dw4A15 LEU 11 HD23 0.06 0.01 0.04 -0.04 0.89 0.96 1dw4A15 MET 12 H 0.09 -0.16 0.17 -0.55 8.47 8.03 1dw4A15 MET 12 HA 0.05 0.18 0.39 -0.75 4.52 4.39 1dw4A15 MET 12 HB2 0.06 -0.11 0.09 -0.04 2.15 2.15 1dw4A15 MET 12 HB3 0.05 0.17 0.09 -0.04 2.03 2.30 1dw4A15 MET 12 HG2 0.04 -0.34 0.22 -0.04 2.63 2.51 1dw4A15 MET 12 HG3 0.03 0.08 0.12 -0.04 2.56 2.74 1dw4A15 MET 12 HE3 0.02 -0.05 -0.10 -0.04 2.10 1.92 1dw4A15 TYR 13 H 0.32 -0.16 -0.66 -0.55 8.29 7.24 1dw4A15 TYR 13 HA 0.00 -0.05 0.23 -0.75 4.56 3.99 1dw4A15 TYR 13 HB2 0.00 0.14 -0.36 -0.04 3.06 2.79 1dw4A15 TYR 13 HB3 0.00 0.07 0.21 -0.04 2.98 3.21 1dw4A15 TYR 13 HD2 0.00 -0.11 -0.07 -0.04 7.15 6.93 1dw4A15 TYR 13 HE2 0.00 -0.01 0.04 -0.04 6.85 6.84 1dw4A15 ASP 14 H 0.05 -0.15 -0.27 -0.55 8.40 7.49 1dw4A15 ASP 14 HA 0.04 0.29 0.63 -0.75 4.63 4.83 1dw4A15 ASP 14 HB2 0.02 -0.01 -0.11 -0.04 2.71 2.57 1dw4A15 ASP 14 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1dw4A15 CYS 15 H -0.02 -0.16 -0.22 -0.55 8.50 7.55 1dw4A15 CYS 15 HA -0.02 0.04 0.21 -0.75 4.58 4.07 1dw4A15 CYS 15 HB2 -0.08 0.51 -0.53 -0.04 2.97 2.83 1dw4A15 CYS 15 HB3 -0.04 -0.14 -0.38 -0.04 2.97 2.37 1dw4A15 CYS 16 H -0.02 1.06 0.42 -0.55 8.50 9.42 1dw4A15 CYS 16 HA -0.01 0.08 0.36 -0.75 4.58 4.25 1dw4A15 CYS 16 HB2 -0.01 0.27 0.16 -0.04 2.97 3.34 1dw4A15 CYS 16 HB3 -0.01 -0.14 0.05 -0.04 2.97 2.82 1dw4A15 THR 17 H -0.03 -0.11 -0.13 -0.55 8.28 7.46 1dw4A15 THR 17 HA -0.03 0.27 0.95 -0.75 4.39 4.82 1dw4A15 THR 17 HB -0.02 0.03 0.03 -0.04 4.32 4.32 1dw4A15 THR 17 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.07 1dw4A15 GLY 18 H -0.04 -0.09 0.04 -0.55 8.43 7.79 1dw4A15 GLY 18 HA2 -0.06 0.12 0.33 -0.51 4.01 3.89 1dw4A15 GLY 18 HA3 -0.05 -0.06 0.34 -0.51 4.01 3.73 1dw4A15 SER 19 H -0.07 0.18 0.13 -0.55 8.46 8.15 1dw4A15 SER 19 HA -0.18 0.15 0.61 -0.75 4.49 4.32 1dw4A15 SER 19 HB2 -0.15 0.02 -0.19 -0.04 3.95 3.59 1dw4A15 SER 19 HB3 -0.12 0.04 -0.14 -0.04 3.93 3.67 1dw4A15 CYS 20 H -0.08 0.11 -0.02 -0.55 8.50 7.96 1dw4A15 CYS 20 HA -0.02 0.05 -0.10 -0.75 4.58 3.76 1dw4A15 CYS 20 HB2 0.02 0.17 0.05 -0.04 2.97 3.17 1dw4A15 CYS 20 HB3 0.01 0.03 -0.29 -0.04 2.97 2.68 1dw4A15 ARG 21 H -0.02 0.76 0.52 -0.55 8.46 9.17 1dw4A15 ARG 21 HA -0.01 0.07 0.80 -0.75 4.34 4.44 1dw4A15 ARG 21 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.88 1dw4A15 ARG 21 HB3 -0.01 0.08 0.20 -0.04 1.80 2.02 1dw4A15 ARG 21 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 1dw4A15 ARG 21 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 1dw4A15 ARG 21 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1dw4A15 ARG 21 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1dw4A15 SER 22 H -0.00 0.21 0.16 -0.55 8.46 8.29 1dw4A15 SER 22 HA 0.00 0.05 0.33 -0.75 4.49 4.12 1dw4A15 SER 22 HB2 -0.00 -0.05 -0.21 -0.04 3.95 3.65 1dw4A15 SER 22 HB3 -0.00 0.12 0.20 -0.04 3.93 4.21 1dw4A15 GLY 23 H 0.00 0.12 -0.58 -0.55 8.43 7.43 1dw4A15 GLY 23 HA2 0.01 0.01 0.12 -0.51 4.01 3.64 1dw4A15 GLY 23 HA3 0.00 0.17 0.50 -0.51 4.01 4.17 1dw4A15 LYS 24 H -0.00 0.55 -0.82 -0.55 8.42 7.59 1dw4A15 LYS 24 HA -0.00 0.05 0.78 -0.75 4.32 4.39 1dw4A15 LYS 24 HB2 -0.01 0.15 0.06 -0.04 1.87 2.03 1dw4A15 LYS 24 HB3 -0.01 -0.11 -0.03 -0.04 1.79 1.60 1dw4A15 LYS 24 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1dw4A15 LYS 24 HG3 -0.00 0.02 -0.33 -0.04 1.46 1.11 1dw4A15 LYS 24 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1dw4A15 LYS 24 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 1dw4A15 LYS 24 HE2 -0.00 0.17 0.03 -0.04 2.99 3.15 1dw4A15 LYS 24 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.97 1dw4A15 CYS 25 H -0.01 0.16 -0.58 -0.55 8.50 7.53 1dw4A15 CYS 25 HA -0.02 0.02 -0.23 -0.75 4.58 3.59 1dw4A15 CYS 25 HB2 -0.01 -0.03 -0.19 -0.04 2.97 2.70 1dw4A15 CYS 25 HB3 -0.02 0.03 -0.28 -0.04 2.97 2.66