============================================================================= 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 6.384 -7.766 0.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw4A31 CYS 1 HA 0.02 0.04 0.18 -0.75 4.58 4.07 1dw4A31 CYS 1 HB2 0.02 -0.03 -0.01 -0.04 2.97 2.91 1dw4A31 CYS 1 HB3 0.02 -0.01 0.03 -0.04 2.97 2.96 1dw4A31 LYS 2 H 0.02 0.32 0.34 -0.55 8.42 8.55 1dw4A31 LYS 2 HA 0.01 0.22 0.87 -0.75 4.32 4.66 1dw4A31 LYS 2 HB2 0.01 -0.00 -0.15 -0.04 1.87 1.69 1dw4A31 LYS 2 HB3 0.00 -0.04 0.11 -0.04 1.79 1.82 1dw4A31 LYS 2 HG2 0.01 0.34 -0.31 -0.04 1.46 1.46 1dw4A31 LYS 2 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.25 1dw4A31 LYS 2 HD2 0.00 -0.07 0.06 -0.04 1.69 1.64 1dw4A31 LYS 2 HD3 0.00 0.02 0.08 -0.04 1.68 1.74 1dw4A31 LYS 2 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1dw4A31 LYS 2 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1dw4A31 GLY 3 H 0.00 0.21 0.18 -0.55 8.43 8.28 1dw4A31 GLY 3 HA2 0.00 0.10 0.94 -0.51 4.01 4.54 1dw4A31 GLY 3 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1dw4A31 LYS 4 H 0.00 0.12 0.14 -0.55 8.42 8.12 1dw4A31 LYS 4 HA -0.00 -0.14 0.32 -0.75 4.32 3.74 1dw4A31 LYS 4 HB2 -0.00 0.15 0.06 -0.04 1.87 2.03 1dw4A31 LYS 4 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 1dw4A31 LYS 4 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 1dw4A31 LYS 4 HG3 -0.00 0.06 -0.23 -0.04 1.46 1.24 1dw4A31 LYS 4 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 1dw4A31 LYS 4 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1dw4A31 LYS 4 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1dw4A31 LYS 4 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1dw4A31 GLY 5 H -0.00 0.39 -0.05 -0.55 8.43 8.22 1dw4A31 GLY 5 HA2 -0.00 0.03 0.33 -0.51 4.01 3.85 1dw4A31 GLY 5 HA3 -0.00 0.20 0.71 -0.51 4.01 4.41 1dw4A31 ALA 6 H -0.00 0.36 -0.59 -0.55 8.40 7.63 1dw4A31 ALA 6 HA -0.00 0.09 0.46 -0.75 4.34 4.13 1dw4A31 ALA 6 HB3 0.00 -0.02 0.13 -0.04 1.41 1.48 1dw4A31 LYS 7 H -0.00 0.60 0.33 -0.55 8.42 8.79 1dw4A31 LYS 7 HA -0.01 -0.07 0.42 -0.75 4.32 3.91 1dw4A31 LYS 7 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 1dw4A31 LYS 7 HB3 -0.00 0.02 0.18 -0.04 1.79 1.95 1dw4A31 LYS 7 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.26 1dw4A31 LYS 7 HG3 -0.00 0.01 -0.11 -0.04 1.46 1.31 1dw4A31 LYS 7 HD2 -0.00 0.00 0.04 -0.04 1.69 1.70 1dw4A31 LYS 7 HD3 -0.00 0.04 0.12 -0.04 1.68 1.79 1dw4A31 LYS 7 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1dw4A31 LYS 7 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1dw4A31 CYS 8 H -0.01 1.06 0.57 -0.55 8.50 9.58 1dw4A31 CYS 8 HA -0.01 0.05 0.42 -0.75 4.58 4.29 1dw4A31 CYS 8 HB2 -0.02 -0.30 0.02 -0.04 2.97 2.62 1dw4A31 CYS 8 HB3 -0.01 0.18 0.07 -0.04 2.97 3.17 1dw4A31 SER 9 H -0.01 0.03 0.00 -0.55 8.46 7.94 1dw4A31 SER 9 HA -0.01 0.23 0.70 -0.75 4.49 4.65 1dw4A31 SER 9 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 1dw4A31 SER 9 HB3 -0.01 0.00 0.18 -0.04 3.93 4.05 1dw4A31 ARG 10 H -0.03 0.23 0.04 -0.55 8.46 8.15 1dw4A31 ARG 10 HA -0.06 0.27 0.85 -0.75 4.34 4.65 1dw4A31 ARG 10 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 1dw4A31 ARG 10 HB3 -0.04 0.01 0.01 -0.04 1.80 1.74 1dw4A31 ARG 10 HG2 -0.03 0.15 0.07 -0.04 1.67 1.82 1dw4A31 ARG 10 HG3 -0.02 -0.01 -0.30 -0.04 1.67 1.29 1dw4A31 ARG 10 HD2 -0.03 -0.00 0.00 -0.04 3.22 3.15 1dw4A31 ARG 10 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.10 1dw4A31 LEU 11 H -0.13 0.16 0.16 -0.55 8.37 8.01 1dw4A31 LEU 11 HA -0.39 -0.04 0.35 -0.75 4.35 3.51 1dw4A31 LEU 11 HB2 -0.06 0.29 0.41 -0.04 1.64 2.24 1dw4A31 LEU 11 HB3 -0.14 0.01 0.20 -0.04 1.64 1.67 1dw4A31 LEU 11 HG -0.06 0.07 -0.44 -0.04 1.64 1.16 1dw4A31 LEU 11 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1dw4A31 LEU 11 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1dw4A31 MET 12 H -0.11 -0.04 -0.12 -0.55 8.47 7.65 1dw4A31 MET 12 HA 0.03 0.23 0.46 -0.75 4.52 4.48 1dw4A31 MET 12 HB2 -0.03 -0.15 -0.02 -0.04 2.15 1.91 1dw4A31 MET 12 HB3 0.01 0.11 -0.10 -0.04 2.03 2.01 1dw4A31 MET 12 HG2 0.00 0.10 -0.08 -0.04 2.63 2.61 1dw4A31 MET 12 HG3 -0.01 -0.18 -0.02 -0.04 2.56 2.31 1dw4A31 MET 12 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1dw4A31 TYR 13 H -0.21 -0.20 -0.22 -0.55 8.29 7.10 1dw4A31 TYR 13 HA 0.00 -0.01 0.27 -0.75 4.56 4.06 1dw4A31 TYR 13 HB2 0.00 0.28 -0.27 -0.04 3.06 3.04 1dw4A31 TYR 13 HB3 0.00 0.04 0.20 -0.04 2.98 3.17 1dw4A31 TYR 13 HD2 0.00 0.11 -0.10 -0.04 7.15 7.12 1dw4A31 TYR 13 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 1dw4A31 ASP 14 H 0.02 -0.20 -0.03 -0.55 8.40 7.65 1dw4A31 ASP 14 HA 0.06 0.33 0.80 -0.75 4.63 5.06 1dw4A31 ASP 14 HB2 0.01 -0.07 -0.14 -0.04 2.71 2.48 1dw4A31 ASP 14 HB3 0.02 0.07 -0.02 -0.04 2.70 2.73 1dw4A31 CYS 15 H 0.02 -0.22 0.00 -0.55 8.50 7.76 1dw4A31 CYS 15 HA 0.01 0.06 0.39 -0.75 4.58 4.29 1dw4A31 CYS 15 HB2 0.01 0.53 -0.26 -0.04 2.97 3.20 1dw4A31 CYS 15 HB3 0.00 -0.12 -0.22 -0.04 2.97 2.59 1dw4A31 CYS 16 H 0.01 1.11 0.45 -0.55 8.50 9.52 1dw4A31 CYS 16 HA 0.02 0.08 0.37 -0.75 4.58 4.30 1dw4A31 CYS 16 HB2 0.01 0.24 0.16 -0.04 2.97 3.34 1dw4A31 CYS 16 HB3 0.01 -0.09 -0.03 -0.04 2.97 2.82 1dw4A31 THR 17 H 0.01 -0.12 -0.60 -0.55 8.28 7.02 1dw4A31 THR 17 HA 0.02 0.24 0.89 -0.75 4.39 4.78 1dw4A31 THR 17 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 1dw4A31 THR 17 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1dw4A31 GLY 18 H 0.01 0.00 0.07 -0.55 8.43 7.96 1dw4A31 GLY 18 HA2 0.01 0.11 0.34 -0.51 4.01 3.96 1dw4A31 GLY 18 HA3 -0.00 -0.05 0.40 -0.51 4.01 3.85 1dw4A31 SER 19 H -0.03 0.08 0.09 -0.55 8.46 8.05 1dw4A31 SER 19 HA -0.07 0.23 0.84 -0.75 4.49 4.74 1dw4A31 SER 19 HB2 -0.25 -0.22 0.17 -0.04 3.95 3.60 1dw4A31 SER 19 HB3 -0.14 0.14 -0.02 -0.04 3.93 3.86 1dw4A31 CYS 20 H -0.13 -0.01 0.08 -0.55 8.50 7.88 1dw4A31 CYS 20 HA -0.04 0.18 0.34 -0.75 4.58 4.31 1dw4A31 CYS 20 HB2 -0.08 -0.37 0.04 -0.04 2.97 2.51 1dw4A31 CYS 20 HB3 -0.04 0.32 -0.34 -0.04 2.97 2.86 1dw4A31 ARG 21 H -0.03 0.41 0.21 -0.55 8.46 8.49 1dw4A31 ARG 21 HA -0.03 0.14 0.85 -0.75 4.34 4.53 1dw4A31 ARG 21 HB2 -0.03 -0.05 -0.04 -0.04 1.90 1.74 1dw4A31 ARG 21 HB3 -0.02 0.08 0.03 -0.04 1.80 1.85 1dw4A31 ARG 21 HG2 -0.02 -0.01 0.10 -0.04 1.67 1.71 1dw4A31 ARG 21 HG3 -0.02 0.01 0.13 -0.04 1.67 1.75 1dw4A31 ARG 21 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1dw4A31 ARG 21 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1dw4A31 SER 22 H -0.02 0.15 0.17 -0.55 8.46 8.22 1dw4A31 SER 22 HA -0.01 0.03 0.36 -0.75 4.49 4.11 1dw4A31 SER 22 HB2 -0.01 -0.06 -0.12 -0.04 3.95 3.72 1dw4A31 SER 22 HB3 -0.01 0.16 0.06 -0.04 3.93 4.09 1dw4A31 GLY 23 H -0.02 -0.03 -0.82 -0.55 8.43 7.01 1dw4A31 GLY 23 HA2 -0.02 0.16 0.24 -0.51 4.01 3.88 1dw4A31 GLY 23 HA3 -0.01 0.05 0.50 -0.51 4.01 4.04 1dw4A31 LYS 24 H -0.02 0.90 -0.39 -0.55 8.42 8.36 1dw4A31 LYS 24 HA -0.01 -0.07 0.73 -0.75 4.32 4.22 1dw4A31 LYS 24 HB2 -0.01 0.05 -0.12 -0.04 1.87 1.74 1dw4A31 LYS 24 HB3 -0.01 -0.09 -0.23 -0.04 1.79 1.41 1dw4A31 LYS 24 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1dw4A31 LYS 24 HG3 -0.01 0.03 -0.79 -0.04 1.46 0.64 1dw4A31 LYS 24 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1dw4A31 LYS 24 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1dw4A31 LYS 24 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 1dw4A31 LYS 24 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1dw4A31 CYS 25 H -0.01 0.47 -0.45 -0.55 8.50 7.96 1dw4A31 CYS 25 HA -0.02 0.04 0.03 -0.75 4.58 3.87 1dw4A31 CYS 25 HB2 -0.01 0.14 -0.06 -0.04 2.97 3.01 1dw4A31 CYS 25 HB3 -0.00 -0.02 -0.39 -0.04 2.97 2.51