============================================================================= 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 6.152 -5.705 3.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A9 CYS 1 HA 0.02 0.01 0.18 -0.75 4.58 4.04 1dw5A9 CYS 1 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 1dw5A9 CYS 1 HB3 0.02 0.02 0.01 -0.04 2.97 2.98 1dw5A9 LYS 2 H 0.02 0.60 0.28 -0.55 8.42 8.77 1dw5A9 LYS 2 HA 0.01 0.27 0.91 -0.75 4.32 4.76 1dw5A9 LYS 2 HB2 0.01 -0.07 -0.21 -0.04 1.87 1.57 1dw5A9 LYS 2 HB3 0.01 -0.11 0.16 -0.04 1.79 1.81 1dw5A9 LYS 2 HG2 0.01 0.16 -0.39 -0.04 1.46 1.20 1dw5A9 LYS 2 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.30 1dw5A9 LYS 2 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 1dw5A9 LYS 2 HD3 0.01 0.04 0.07 -0.04 1.68 1.76 1dw5A9 LYS 2 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1dw5A9 LYS 2 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1dw5A9 GLY 3 H 0.01 0.27 0.20 -0.55 8.43 8.36 1dw5A9 GLY 3 HA2 0.01 0.05 0.82 -0.51 4.01 4.38 1dw5A9 GLY 3 HA3 0.01 0.12 0.32 -0.51 4.01 3.95 1dw5A9 LYS 4 H 0.01 0.17 0.15 -0.55 8.42 8.19 1dw5A9 LYS 4 HA 0.00 -0.17 0.32 -0.75 4.32 3.72 1dw5A9 LYS 4 HB2 0.01 0.01 0.17 -0.04 1.87 2.02 1dw5A9 LYS 4 HB3 0.00 0.05 -0.04 -0.04 1.79 1.77 1dw5A9 LYS 4 HG2 0.00 0.28 0.06 -0.04 1.46 1.76 1dw5A9 LYS 4 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1dw5A9 LYS 4 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1dw5A9 LYS 4 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 1dw5A9 LYS 4 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1dw5A9 LYS 4 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.97 1dw5A9 GLY 5 H -0.00 0.32 0.03 -0.55 8.43 8.24 1dw5A9 GLY 5 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 1dw5A9 GLY 5 HA3 0.00 0.21 0.72 -0.51 4.01 4.43 1dw5A9 ALA 6 H 0.00 0.56 -0.57 -0.55 8.40 7.85 1dw5A9 ALA 6 HA 0.00 0.10 0.59 -0.75 4.34 4.28 1dw5A9 ALA 6 HB3 0.00 -0.01 0.18 -0.04 1.41 1.54 1dw5A9 LYS 7 H -0.00 0.46 0.20 -0.55 8.42 8.53 1dw5A9 LYS 7 HA -0.01 -0.23 0.41 -0.75 4.32 3.74 1dw5A9 LYS 7 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1dw5A9 LYS 7 HB3 -0.00 0.05 0.17 -0.04 1.79 1.96 1dw5A9 LYS 7 HG2 -0.00 -0.08 -0.10 -0.04 1.46 1.24 1dw5A9 LYS 7 HG3 -0.01 0.08 -0.20 -0.04 1.46 1.29 1dw5A9 LYS 7 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 1dw5A9 LYS 7 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1dw5A9 LYS 7 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1dw5A9 LYS 7 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1dw5A9 CYS 8 H -0.02 0.45 0.36 -0.55 8.50 8.75 1dw5A9 CYS 8 HA -0.01 0.25 0.74 -0.75 4.58 4.81 1dw5A9 CYS 8 HB2 -0.02 -0.24 0.17 -0.04 2.97 2.83 1dw5A9 CYS 8 HB3 -0.01 0.19 -0.18 -0.04 2.97 2.93 1dw5A9 SER 9 H -0.03 -0.06 0.17 -0.55 8.46 7.99 1dw5A9 SER 9 HA -0.02 0.34 0.91 -0.75 4.49 4.96 1dw5A9 SER 9 HB2 -0.02 -0.00 0.06 -0.04 3.95 3.95 1dw5A9 SER 9 HB3 -0.03 -0.09 0.03 -0.04 3.93 3.80 1dw5A9 ARG 10 H -0.05 0.08 -0.08 -0.55 8.46 7.85 1dw5A9 ARG 10 HA -0.07 -0.05 0.22 -0.75 4.34 3.70 1dw5A9 ARG 10 HB2 -0.04 0.08 -0.46 -0.04 1.90 1.44 1dw5A9 ARG 10 HB3 -0.05 0.09 0.17 -0.04 1.80 1.96 1dw5A9 ARG 10 HG2 -0.04 -0.22 -0.01 -0.04 1.67 1.35 1dw5A9 ARG 10 HG3 -0.03 0.06 -0.07 -0.04 1.67 1.59 1dw5A9 ARG 10 HD2 -0.05 0.06 0.01 -0.04 3.22 3.20 1dw5A9 ARG 10 HD3 -0.05 0.00 0.08 -0.04 3.22 3.21 1dw5A9 LEU 11 H -0.10 -0.10 -0.68 -0.55 8.37 6.95 1dw5A9 LEU 11 HA -0.36 0.10 0.48 -0.75 4.35 3.81 1dw5A9 LEU 11 HB2 -0.08 0.04 -0.23 -0.04 1.64 1.33 1dw5A9 LEU 11 HB3 -0.09 0.03 0.12 -0.04 1.64 1.65 1dw5A9 LEU 11 HG -0.19 0.13 0.30 -0.04 1.64 1.85 1dw5A9 LEU 11 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1dw5A9 LEU 11 HD23 -0.06 -0.01 0.04 -0.04 0.89 0.83 1dw5A9 MET 12 H -0.11 -0.19 0.07 -0.55 8.47 7.69 1dw5A9 MET 12 HA 0.00 0.26 0.57 -0.75 4.52 4.59 1dw5A9 MET 12 HB2 -0.03 -0.30 0.14 -0.04 2.15 1.93 1dw5A9 MET 12 HB3 0.00 0.05 -0.12 -0.04 2.03 1.92 1dw5A9 MET 12 HG2 0.00 0.04 -0.01 -0.04 2.63 2.62 1dw5A9 MET 12 HG3 0.02 0.11 0.06 -0.04 2.56 2.70 1dw5A9 MET 12 HE3 0.01 0.03 -0.01 -0.04 2.10 2.09 1dw5A9 TYR 13 H -0.19 -0.17 -0.18 -0.55 8.29 7.21 1dw5A9 TYR 13 HA 0.00 -0.08 0.27 -0.75 4.56 3.99 1dw5A9 TYR 13 HB2 0.00 0.26 -0.35 -0.04 3.06 2.92 1dw5A9 TYR 13 HB3 0.00 0.06 0.18 -0.04 2.98 3.18 1dw5A9 TYR 13 HD2 0.00 0.06 -0.07 -0.04 7.15 7.10 1dw5A9 TYR 13 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1dw5A9 ASP 14 H 0.05 -0.19 -0.02 -0.55 8.40 7.70 1dw5A9 ASP 14 HA 0.06 0.36 0.81 -0.75 4.63 5.09 1dw5A9 ASP 14 HB2 0.02 0.06 -0.04 -0.04 2.71 2.71 1dw5A9 ASP 14 HB3 0.03 0.07 -0.16 -0.04 2.70 2.60 1dw5A9 CYS 15 H 0.05 -0.22 -0.07 -0.55 8.50 7.71 1dw5A9 CYS 15 HA 0.02 -0.01 0.10 -0.75 4.58 3.94 1dw5A9 CYS 15 HB2 0.05 0.12 -0.50 -0.04 2.97 2.61 1dw5A9 CYS 15 HB3 0.02 0.04 -0.30 -0.04 2.97 2.69 1dw5A9 CYS 16 H 0.02 0.89 0.28 -0.55 8.50 9.14 1dw5A9 CYS 16 HA 0.02 0.08 0.38 -0.75 4.58 4.31 1dw5A9 CYS 16 HB2 0.01 0.20 0.13 -0.04 2.97 3.27 1dw5A9 CYS 16 HB3 0.01 -0.10 0.08 -0.04 2.97 2.92 1dw5A9 THR 17 H 0.02 0.06 -0.15 -0.55 8.28 7.66 1dw5A9 THR 17 HA 0.02 0.21 0.86 -0.75 4.39 4.72 1dw5A9 THR 17 HB 0.01 0.08 -0.07 -0.04 4.32 4.29 1dw5A9 THR 17 HG23 0.01 -0.02 0.09 -0.04 1.22 1.26 1dw5A9 GLY 18 H 0.03 0.23 0.07 -0.55 8.43 8.21 1dw5A9 GLY 18 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 1dw5A9 GLY 18 HA3 0.03 0.13 0.86 -0.51 4.01 4.52 1dw5A9 SER 19 H 0.03 0.23 0.12 -0.55 8.46 8.30 1dw5A9 SER 19 HA 0.09 0.11 0.58 -0.75 4.49 4.51 1dw5A9 SER 19 HB2 0.04 -0.02 -0.11 -0.04 3.95 3.82 1dw5A9 SER 19 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1dw5A9 CYS 20 H -0.11 0.07 0.03 -0.55 8.50 7.94 1dw5A9 CYS 20 HA -0.04 0.03 0.20 -0.75 4.58 4.03 1dw5A9 CYS 20 HB2 -0.17 0.16 -0.13 -0.04 2.97 2.79 1dw5A9 CYS 20 HB3 -0.08 0.01 -0.15 -0.04 2.97 2.71 1dw5A9 ARG 21 H -0.02 0.81 0.46 -0.55 8.46 9.16 1dw5A9 ARG 21 HA -0.02 0.14 0.98 -0.75 4.34 4.68 1dw5A9 ARG 21 HB2 -0.01 0.06 0.07 -0.04 1.90 1.98 1dw5A9 ARG 21 HB3 -0.01 0.02 0.06 -0.04 1.80 1.84 1dw5A9 ARG 21 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1dw5A9 ARG 21 HG3 -0.01 -0.00 0.10 -0.04 1.67 1.72 1dw5A9 ARG 21 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 1dw5A9 ARG 21 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1dw5A9 SER 22 H -0.02 0.22 0.15 -0.55 8.46 8.27 1dw5A9 SER 22 HA -0.01 0.06 0.34 -0.75 4.49 4.13 1dw5A9 SER 22 HB2 -0.01 0.07 0.11 -0.04 3.95 4.07 1dw5A9 SER 22 HB3 -0.01 0.03 0.17 -0.04 3.93 4.07 1dw5A9 GLY 23 H -0.03 0.06 -0.76 -0.55 8.43 7.16 1dw5A9 GLY 23 HA2 -0.03 -0.09 0.14 -0.51 4.01 3.51 1dw5A9 GLY 23 HA3 -0.02 0.21 0.50 -0.51 4.01 4.19 1dw5A9 LYS 24 H -0.02 0.58 -0.60 -0.55 8.42 7.83 1dw5A9 LYS 24 HA -0.01 -0.20 0.85 -0.75 4.32 4.21 1dw5A9 LYS 24 HB2 -0.01 0.13 0.00 -0.04 1.87 1.96 1dw5A9 LYS 24 HB3 -0.01 -0.09 -0.05 -0.04 1.79 1.60 1dw5A9 LYS 24 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1dw5A9 LYS 24 HG3 -0.01 0.05 -0.15 -0.04 1.46 1.31 1dw5A9 LYS 24 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1dw5A9 LYS 24 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1dw5A9 LYS 24 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1dw5A9 LYS 24 HE3 -0.01 0.16 0.04 -0.04 2.99 3.14 1dw5A9 CYS 25 H -0.01 0.21 -0.52 -0.55 8.50 7.63 1dw5A9 CYS 25 HA -0.01 0.02 0.11 -0.75 4.58 3.95 1dw5A9 CYS 25 HB2 0.00 0.32 -0.20 -0.04 2.97 3.05 1dw5A9 CYS 25 HB3 0.00 -0.06 -0.51 -0.04 2.97 2.37