============================================================================= 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 5.593 -7.432 1.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw4A6 CYS 1 HA 0.02 0.02 0.20 -0.75 4.58 4.06 1dw4A6 CYS 1 HB2 0.02 -0.03 0.02 -0.04 2.97 2.95 1dw4A6 CYS 1 HB3 0.01 -0.01 0.05 -0.04 2.97 2.98 1dw4A6 LYS 2 H 0.02 0.49 0.37 -0.55 8.42 8.74 1dw4A6 LYS 2 HA 0.01 0.22 0.92 -0.75 4.32 4.72 1dw4A6 LYS 2 HB2 0.01 -0.05 -0.20 -0.04 1.87 1.59 1dw4A6 LYS 2 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 1dw4A6 LYS 2 HG2 0.01 0.28 -0.11 -0.04 1.46 1.59 1dw4A6 LYS 2 HG3 0.01 -0.06 -0.12 -0.04 1.46 1.24 1dw4A6 LYS 2 HD2 0.00 0.02 0.09 -0.04 1.69 1.76 1dw4A6 LYS 2 HD3 0.00 -0.03 0.11 -0.04 1.68 1.72 1dw4A6 LYS 2 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1dw4A6 LYS 2 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 1dw4A6 GLY 3 H 0.00 0.20 0.18 -0.55 8.43 8.27 1dw4A6 GLY 3 HA2 0.01 0.11 0.82 -0.51 4.01 4.44 1dw4A6 GLY 3 HA3 0.00 0.11 0.35 -0.51 4.01 3.96 1dw4A6 LYS 4 H 0.00 0.15 0.13 -0.55 8.42 8.15 1dw4A6 LYS 4 HA 0.00 -0.23 0.38 -0.75 4.32 3.73 1dw4A6 LYS 4 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 1dw4A6 LYS 4 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 1dw4A6 LYS 4 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 1dw4A6 LYS 4 HG3 0.00 0.07 -0.34 -0.04 1.46 1.15 1dw4A6 LYS 4 HD2 0.00 0.03 -0.06 -0.04 1.69 1.63 1dw4A6 LYS 4 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1dw4A6 LYS 4 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1dw4A6 LYS 4 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 1dw4A6 GLY 5 H -0.00 0.87 0.05 -0.55 8.43 8.80 1dw4A6 GLY 5 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 1dw4A6 GLY 5 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 1dw4A6 ALA 6 H -0.00 0.10 -0.73 -0.55 8.40 7.22 1dw4A6 ALA 6 HA -0.00 0.13 0.51 -0.75 4.34 4.23 1dw4A6 ALA 6 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1dw4A6 LYS 7 H -0.01 -0.09 -0.85 -0.55 8.42 6.92 1dw4A6 LYS 7 HA -0.01 -0.05 0.32 -0.75 4.32 3.83 1dw4A6 LYS 7 HB2 -0.00 0.02 -0.42 -0.04 1.87 1.42 1dw4A6 LYS 7 HB3 -0.01 0.07 -0.03 -0.04 1.79 1.78 1dw4A6 LYS 7 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1dw4A6 LYS 7 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 1dw4A6 LYS 7 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1dw4A6 LYS 7 HD3 -0.01 0.08 0.00 -0.04 1.68 1.71 1dw4A6 LYS 7 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1dw4A6 LYS 7 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1dw4A6 CYS 8 H -0.01 0.33 0.14 -0.55 8.50 8.41 1dw4A6 CYS 8 HA -0.01 0.17 0.48 -0.75 4.58 4.47 1dw4A6 CYS 8 HB2 -0.02 0.02 0.01 -0.04 2.97 2.93 1dw4A6 CYS 8 HB3 -0.02 -0.10 -0.46 -0.04 2.97 2.35 1dw4A6 SER 9 H -0.02 0.02 0.08 -0.55 8.46 7.99 1dw4A6 SER 9 HA -0.02 0.20 0.72 -0.75 4.49 4.64 1dw4A6 SER 9 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.94 1dw4A6 SER 9 HB3 -0.02 0.09 -0.04 -0.04 3.93 3.92 1dw4A6 ARG 10 H -0.04 -0.06 -0.08 -0.55 8.46 7.72 1dw4A6 ARG 10 HA -0.05 -0.06 0.28 -0.75 4.34 3.75 1dw4A6 ARG 10 HB2 -0.04 -0.02 0.03 -0.04 1.90 1.83 1dw4A6 ARG 10 HB3 -0.03 0.23 0.40 -0.04 1.80 2.36 1dw4A6 ARG 10 HG2 -0.02 0.18 -0.45 -0.04 1.67 1.34 1dw4A6 ARG 10 HG3 -0.03 -0.13 -0.32 -0.04 1.67 1.15 1dw4A6 ARG 10 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.15 1dw4A6 ARG 10 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 1dw4A6 LEU 11 H -0.12 0.05 0.12 -0.55 8.37 7.87 1dw4A6 LEU 11 HA -0.35 -0.07 0.40 -0.75 4.35 3.58 1dw4A6 LEU 11 HB2 -0.09 0.20 -0.39 -0.04 1.64 1.32 1dw4A6 LEU 11 HB3 -0.12 0.06 0.34 -0.04 1.64 1.87 1dw4A6 LEU 11 HG -0.24 -0.08 0.08 -0.04 1.64 1.36 1dw4A6 LEU 11 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1dw4A6 LEU 11 HD23 -0.04 0.02 0.03 -0.04 0.89 0.86 1dw4A6 MET 12 H -0.16 -0.12 0.07 -0.55 8.47 7.72 1dw4A6 MET 12 HA -0.01 0.35 0.79 -0.75 4.52 4.89 1dw4A6 MET 12 HB2 -0.04 -0.22 0.04 -0.04 2.15 1.90 1dw4A6 MET 12 HB3 0.00 0.13 -0.01 -0.04 2.03 2.12 1dw4A6 MET 12 HG2 -0.01 0.20 -0.10 -0.04 2.63 2.68 1dw4A6 MET 12 HG3 -0.02 -0.23 -0.09 -0.04 2.56 2.17 1dw4A6 MET 12 HE3 0.02 0.03 0.02 -0.04 2.10 2.13 1dw4A6 TYR 13 H -0.32 -0.20 0.03 -0.55 8.29 7.26 1dw4A6 TYR 13 HA 0.00 -0.01 0.39 -0.75 4.56 4.18 1dw4A6 TYR 13 HB2 0.00 0.23 -0.25 -0.04 3.06 3.00 1dw4A6 TYR 13 HB3 0.00 0.07 0.18 -0.04 2.98 3.19 1dw4A6 TYR 13 HD2 0.00 0.09 -0.14 -0.04 7.15 7.06 1dw4A6 TYR 13 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1dw4A6 ASP 14 H 0.02 -0.18 -0.11 -0.55 8.40 7.58 1dw4A6 ASP 14 HA 0.05 0.33 0.74 -0.75 4.63 5.00 1dw4A6 ASP 14 HB2 0.01 -0.07 -0.10 -0.04 2.71 2.51 1dw4A6 ASP 14 HB3 0.02 0.11 -0.00 -0.04 2.70 2.78 1dw4A6 CYS 15 H 0.04 -0.13 -0.08 -0.55 8.50 7.78 1dw4A6 CYS 15 HA 0.02 0.14 0.35 -0.75 4.58 4.33 1dw4A6 CYS 15 HB2 0.04 0.08 -0.30 -0.04 2.97 2.75 1dw4A6 CYS 15 HB3 0.02 -0.04 -0.16 -0.04 2.97 2.75 1dw4A6 CYS 16 H 0.02 1.13 0.47 -0.55 8.50 9.56 1dw4A6 CYS 16 HA 0.02 0.10 0.37 -0.75 4.58 4.32 1dw4A6 CYS 16 HB2 0.01 0.25 0.14 -0.04 2.97 3.33 1dw4A6 CYS 16 HB3 0.01 -0.08 -0.02 -0.04 2.97 2.84 1dw4A6 THR 17 H 0.02 -0.16 -0.72 -0.55 8.28 6.88 1dw4A6 THR 17 HA 0.02 0.25 0.83 -0.75 4.39 4.74 1dw4A6 THR 17 HB 0.01 0.01 0.11 -0.04 4.32 4.41 1dw4A6 THR 17 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 1dw4A6 GLY 18 H 0.04 0.21 -0.14 -0.55 8.43 8.00 1dw4A6 GLY 18 HA2 0.07 0.12 0.32 -0.51 4.01 4.01 1dw4A6 GLY 18 HA3 0.04 -0.00 0.39 -0.51 4.01 3.93 1dw4A6 SER 19 H 0.04 0.19 0.10 -0.55 8.46 8.24 1dw4A6 SER 19 HA 0.00 0.08 0.94 -0.75 4.49 4.75 1dw4A6 SER 19 HB2 0.04 0.08 0.03 -0.04 3.95 4.05 1dw4A6 SER 19 HB3 -0.13 0.13 0.11 -0.04 3.93 3.99 1dw4A6 CYS 20 H -0.15 -0.04 0.16 -0.55 8.50 7.92 1dw4A6 CYS 20 HA -0.04 0.07 0.18 -0.75 4.58 4.04 1dw4A6 CYS 20 HB2 -0.08 -0.07 0.01 -0.04 2.97 2.79 1dw4A6 CYS 20 HB3 -0.05 0.26 -0.34 -0.04 2.97 2.80 1dw4A6 ARG 21 H -0.02 1.24 0.26 -0.55 8.46 9.39 1dw4A6 ARG 21 HA -0.02 0.12 0.94 -0.75 4.34 4.62 1dw4A6 ARG 21 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.80 1dw4A6 ARG 21 HB3 -0.01 0.05 0.08 -0.04 1.80 1.88 1dw4A6 ARG 21 HG2 -0.01 -0.05 0.10 -0.04 1.67 1.66 1dw4A6 ARG 21 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.62 1dw4A6 ARG 21 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1dw4A6 ARG 21 HD3 -0.01 0.00 -0.11 -0.04 3.22 3.06 1dw4A6 SER 22 H -0.02 0.20 0.10 -0.55 8.46 8.20 1dw4A6 SER 22 HA -0.01 0.05 0.33 -0.75 4.49 4.11 1dw4A6 SER 22 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 1dw4A6 SER 22 HB3 -0.01 -0.03 -0.12 -0.04 3.93 3.73 1dw4A6 GLY 23 H -0.02 -0.06 -0.94 -0.55 8.43 6.86 1dw4A6 GLY 23 HA2 -0.02 -0.01 0.15 -0.51 4.01 3.62 1dw4A6 GLY 23 HA3 -0.02 0.26 0.78 -0.51 4.01 4.52 1dw4A6 LYS 24 H -0.01 0.40 -0.31 -0.55 8.42 7.94 1dw4A6 LYS 24 HA -0.01 -0.03 0.63 -0.75 4.32 4.16 1dw4A6 LYS 24 HB2 -0.01 0.14 0.05 -0.04 1.87 2.01 1dw4A6 LYS 24 HB3 -0.01 -0.31 0.02 -0.04 1.79 1.45 1dw4A6 LYS 24 HG2 -0.01 0.06 0.01 -0.04 1.46 1.47 1dw4A6 LYS 24 HG3 -0.01 -0.05 -0.13 -0.04 1.46 1.23 1dw4A6 LYS 24 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1dw4A6 LYS 24 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1dw4A6 LYS 24 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1dw4A6 LYS 24 HE3 -0.01 0.09 0.03 -0.04 2.99 3.06 1dw4A6 CYS 25 H -0.01 0.12 -0.18 -0.55 8.50 7.89 1dw4A6 CYS 25 HA -0.01 0.12 0.12 -0.75 4.58 4.05 1dw4A6 CYS 25 HB2 -0.00 0.02 -0.02 -0.04 2.97 2.93 1dw4A6 CYS 25 HB3 0.00 0.01 -0.22 -0.04 2.97 2.72