============================================================================= 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 6.018 -7.852 0.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw4A4 CYS 1 HA 0.02 -0.03 0.23 -0.75 4.58 4.05 1dw4A4 CYS 1 HB2 0.02 0.04 0.02 -0.04 2.97 3.01 1dw4A4 CYS 1 HB3 0.02 -0.02 0.05 -0.04 2.97 2.97 1dw4A4 LYS 2 H 0.02 0.95 0.31 -0.55 8.42 9.14 1dw4A4 LYS 2 HA 0.01 0.19 0.81 -0.75 4.32 4.57 1dw4A4 LYS 2 HB2 0.01 -0.10 -0.31 -0.04 1.87 1.44 1dw4A4 LYS 2 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 1dw4A4 LYS 2 HG2 0.00 0.02 -0.04 -0.04 1.46 1.41 1dw4A4 LYS 2 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1dw4A4 LYS 2 HD2 0.01 0.07 -0.60 -0.04 1.69 1.13 1dw4A4 LYS 2 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1dw4A4 LYS 2 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1dw4A4 LYS 2 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1dw4A4 GLY 3 H 0.00 0.20 0.19 -0.55 8.43 8.27 1dw4A4 GLY 3 HA2 0.00 0.09 0.92 -0.51 4.01 4.51 1dw4A4 GLY 3 HA3 0.00 0.11 0.32 -0.51 4.01 3.93 1dw4A4 LYS 4 H 0.00 0.15 0.14 -0.55 8.42 8.15 1dw4A4 LYS 4 HA -0.00 -0.11 0.32 -0.75 4.32 3.77 1dw4A4 LYS 4 HB2 -0.00 0.10 0.08 -0.04 1.87 2.00 1dw4A4 LYS 4 HB3 -0.00 0.00 0.16 -0.04 1.79 1.91 1dw4A4 LYS 4 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1dw4A4 LYS 4 HG3 -0.00 0.04 -0.22 -0.04 1.46 1.24 1dw4A4 LYS 4 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1dw4A4 LYS 4 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.66 1dw4A4 LYS 4 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1dw4A4 LYS 4 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1dw4A4 GLY 5 H -0.01 0.50 0.02 -0.55 8.43 8.40 1dw4A4 GLY 5 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 1dw4A4 GLY 5 HA3 -0.00 0.18 0.67 -0.51 4.01 4.34 1dw4A4 ALA 6 H -0.00 0.58 -0.68 -0.55 8.40 7.76 1dw4A4 ALA 6 HA -0.00 0.08 0.50 -0.75 4.34 4.16 1dw4A4 ALA 6 HB3 -0.00 0.02 0.17 -0.04 1.41 1.56 1dw4A4 LYS 7 H -0.00 0.58 0.28 -0.55 8.42 8.72 1dw4A4 LYS 7 HA -0.01 -0.18 0.39 -0.75 4.32 3.77 1dw4A4 LYS 7 HB2 -0.01 0.11 0.08 -0.04 1.87 2.02 1dw4A4 LYS 7 HB3 -0.01 0.04 0.16 -0.04 1.79 1.94 1dw4A4 LYS 7 HG2 -0.00 -0.08 -0.11 -0.04 1.46 1.22 1dw4A4 LYS 7 HG3 -0.00 0.04 -0.18 -0.04 1.46 1.27 1dw4A4 LYS 7 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 1dw4A4 LYS 7 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1dw4A4 LYS 7 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 1dw4A4 LYS 7 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1dw4A4 CYS 8 H -0.01 0.60 0.42 -0.55 8.50 8.96 1dw4A4 CYS 8 HA -0.01 0.22 0.78 -0.75 4.58 4.82 1dw4A4 CYS 8 HB2 -0.02 0.02 -0.02 -0.04 2.97 2.92 1dw4A4 CYS 8 HB3 -0.03 -0.06 -0.28 -0.04 2.97 2.57 1dw4A4 SER 9 H -0.02 -0.00 0.09 -0.55 8.46 7.99 1dw4A4 SER 9 HA -0.01 0.23 0.74 -0.75 4.49 4.70 1dw4A4 SER 9 HB2 -0.01 -0.11 0.16 -0.04 3.95 3.96 1dw4A4 SER 9 HB3 -0.01 0.09 0.00 -0.04 3.93 3.97 1dw4A4 ARG 10 H -0.03 -0.06 -0.01 -0.55 8.46 7.82 1dw4A4 ARG 10 HA -0.05 -0.02 0.34 -0.75 4.34 3.86 1dw4A4 ARG 10 HB2 -0.02 0.12 -0.45 -0.04 1.90 1.51 1dw4A4 ARG 10 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 1dw4A4 ARG 10 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1dw4A4 ARG 10 HG3 -0.03 -0.05 0.16 -0.04 1.67 1.70 1dw4A4 ARG 10 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1dw4A4 ARG 10 HD3 -0.02 -0.06 0.04 -0.04 3.22 3.14 1dw4A4 LEU 11 H -0.13 0.10 0.15 -0.55 8.37 7.95 1dw4A4 LEU 11 HA -0.37 0.00 0.36 -0.75 4.35 3.59 1dw4A4 LEU 11 HB2 -0.05 0.07 -0.50 -0.04 1.64 1.12 1dw4A4 LEU 11 HB3 0.00 0.08 0.27 -0.04 1.64 1.94 1dw4A4 LEU 11 HG -0.21 -0.06 0.10 -0.04 1.64 1.43 1dw4A4 LEU 11 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1dw4A4 LEU 11 HD23 0.16 0.02 0.06 -0.04 0.89 1.08 1dw4A4 MET 12 H -0.08 -0.13 -0.21 -0.55 8.47 7.50 1dw4A4 MET 12 HA 0.06 0.21 0.38 -0.75 4.52 4.42 1dw4A4 MET 12 HB2 -0.02 -0.28 0.08 -0.04 2.15 1.90 1dw4A4 MET 12 HB3 0.02 0.11 -0.13 -0.04 2.03 2.00 1dw4A4 MET 12 HG2 0.01 0.05 -0.03 -0.04 2.63 2.62 1dw4A4 MET 12 HG3 0.01 -0.03 0.03 -0.04 2.56 2.53 1dw4A4 MET 12 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 1dw4A4 TYR 13 H -0.22 -0.19 -0.37 -0.55 8.29 6.97 1dw4A4 TYR 13 HA 0.00 -0.05 0.28 -0.75 4.56 4.04 1dw4A4 TYR 13 HB2 0.00 0.29 -0.19 -0.04 3.06 3.12 1dw4A4 TYR 13 HB3 0.00 0.03 0.17 -0.04 2.98 3.13 1dw4A4 TYR 13 HD2 0.00 0.14 -0.08 -0.04 7.15 7.17 1dw4A4 TYR 13 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1dw4A4 ASP 14 H 0.01 -0.19 -0.02 -0.55 8.40 7.65 1dw4A4 ASP 14 HA 0.05 0.34 0.83 -0.75 4.63 5.10 1dw4A4 ASP 14 HB2 0.01 0.01 -0.07 -0.04 2.71 2.62 1dw4A4 ASP 14 HB3 0.03 0.13 -0.09 -0.04 2.70 2.72 1dw4A4 CYS 15 H 0.00 -0.21 -0.04 -0.55 8.50 7.71 1dw4A4 CYS 15 HA 0.01 0.09 0.19 -0.75 4.58 4.12 1dw4A4 CYS 15 HB2 0.00 0.28 -0.41 -0.04 2.97 2.80 1dw4A4 CYS 15 HB3 -0.00 -0.01 -0.36 -0.04 2.97 2.56 1dw4A4 CYS 16 H 0.01 1.16 0.38 -0.55 8.50 9.51 1dw4A4 CYS 16 HA 0.02 0.05 0.32 -0.75 4.58 4.22 1dw4A4 CYS 16 HB2 0.01 0.30 0.10 -0.04 2.97 3.34 1dw4A4 CYS 16 HB3 0.01 -0.09 -0.01 -0.04 2.97 2.83 1dw4A4 THR 17 H 0.01 0.01 -0.39 -0.55 8.28 7.37 1dw4A4 THR 17 HA 0.02 0.18 0.79 -0.75 4.39 4.62 1dw4A4 THR 17 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 1dw4A4 THR 17 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1dw4A4 GLY 18 H 0.02 0.25 0.03 -0.55 8.43 8.19 1dw4A4 GLY 18 HA2 0.01 0.02 0.28 -0.51 4.01 3.80 1dw4A4 GLY 18 HA3 -0.00 0.18 0.90 -0.51 4.01 4.58 1dw4A4 SER 19 H -0.02 0.19 0.13 -0.55 8.46 8.21 1dw4A4 SER 19 HA -0.08 0.16 0.84 -0.75 4.49 4.66 1dw4A4 SER 19 HB2 -0.13 -0.06 0.05 -0.04 3.95 3.78 1dw4A4 SER 19 HB3 -0.08 0.09 -0.06 -0.04 3.93 3.83 1dw4A4 CYS 20 H -0.13 0.02 0.06 -0.55 8.50 7.91 1dw4A4 CYS 20 HA -0.04 0.13 0.06 -0.75 4.58 3.97 1dw4A4 CYS 20 HB2 -0.08 -0.04 0.09 -0.04 2.97 2.90 1dw4A4 CYS 20 HB3 -0.05 0.17 -0.37 -0.04 2.97 2.68 1dw4A4 ARG 21 H -0.03 0.44 0.49 -0.55 8.46 8.81 1dw4A4 ARG 21 HA -0.03 0.09 0.83 -0.75 4.34 4.48 1dw4A4 ARG 21 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 1dw4A4 ARG 21 HB3 -0.02 0.04 0.15 -0.04 1.80 1.93 1dw4A4 ARG 21 HG2 -0.01 0.03 -0.26 -0.04 1.67 1.38 1dw4A4 ARG 21 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.63 1dw4A4 ARG 21 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1dw4A4 ARG 21 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1dw4A4 SER 22 H -0.02 0.19 0.16 -0.55 8.46 8.25 1dw4A4 SER 22 HA -0.01 0.05 0.35 -0.75 4.49 4.12 1dw4A4 SER 22 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 1dw4A4 SER 22 HB3 -0.01 -0.06 -0.32 -0.04 3.93 3.51 1dw4A4 GLY 23 H -0.02 0.06 -0.80 -0.55 8.43 7.12 1dw4A4 GLY 23 HA2 -0.02 0.01 0.16 -0.51 4.01 3.64 1dw4A4 GLY 23 HA3 -0.02 0.18 0.60 -0.51 4.01 4.26 1dw4A4 LYS 24 H -0.02 0.60 -0.54 -0.55 8.42 7.90 1dw4A4 LYS 24 HA -0.02 -0.11 0.93 -0.75 4.32 4.36 1dw4A4 LYS 24 HB2 -0.01 0.10 -0.08 -0.04 1.87 1.84 1dw4A4 LYS 24 HB3 -0.01 -0.07 -0.11 -0.04 1.79 1.55 1dw4A4 LYS 24 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.35 1dw4A4 LYS 24 HG3 -0.01 -0.01 -0.47 -0.04 1.46 0.93 1dw4A4 LYS 24 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1dw4A4 LYS 24 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1dw4A4 LYS 24 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1dw4A4 LYS 24 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1dw4A4 CYS 25 H -0.01 0.26 -0.58 -0.55 8.50 7.62 1dw4A4 CYS 25 HA -0.02 0.06 0.06 -0.75 4.58 3.93 1dw4A4 CYS 25 HB2 -0.01 0.19 -0.19 -0.04 2.97 2.92 1dw4A4 CYS 25 HB3 -0.01 -0.05 -0.53 -0.04 2.97 2.34