============================================================================= 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 6.900 -6.298 2.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A25 CYS 1 HA 0.02 -0.02 0.24 -0.75 4.58 4.06 1dw5A25 CYS 1 HB2 0.02 -0.01 -0.06 -0.04 2.97 2.88 1dw5A25 CYS 1 HB3 0.02 0.01 -0.00 -0.04 2.97 2.95 1dw5A25 LYS 2 H 0.02 0.54 0.10 -0.55 8.42 8.52 1dw5A25 LYS 2 HA 0.01 0.13 0.60 -0.75 4.32 4.31 1dw5A25 LYS 2 HB2 0.01 -0.15 -0.17 -0.04 1.87 1.52 1dw5A25 LYS 2 HB3 0.01 0.09 -0.01 -0.04 1.79 1.83 1dw5A25 LYS 2 HG2 0.01 0.08 0.02 -0.04 1.46 1.52 1dw5A25 LYS 2 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 1dw5A25 LYS 2 HD2 0.01 -0.01 -0.35 -0.04 1.69 1.30 1dw5A25 LYS 2 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 1dw5A25 LYS 2 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1dw5A25 LYS 2 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1dw5A25 GLY 3 H 0.01 0.17 0.19 -0.55 8.43 8.26 1dw5A25 GLY 3 HA2 0.01 0.11 0.81 -0.51 4.01 4.43 1dw5A25 GLY 3 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1dw5A25 LYS 4 H 0.01 0.16 0.14 -0.55 8.42 8.17 1dw5A25 LYS 4 HA 0.01 -0.19 0.36 -0.75 4.32 3.74 1dw5A25 LYS 4 HB2 0.01 0.03 0.18 -0.04 1.87 2.04 1dw5A25 LYS 4 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 1dw5A25 LYS 4 HG2 0.01 0.13 0.10 -0.04 1.46 1.66 1dw5A25 LYS 4 HG3 0.01 0.03 0.10 -0.04 1.46 1.55 1dw5A25 LYS 4 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1dw5A25 LYS 4 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1dw5A25 LYS 4 HE2 0.00 -0.00 -0.15 -0.04 2.99 2.79 1dw5A25 LYS 4 HE3 0.00 0.10 -0.02 -0.04 2.99 3.03 1dw5A25 GLY 5 H 0.00 0.65 0.08 -0.55 8.43 8.62 1dw5A25 GLY 5 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1dw5A25 GLY 5 HA3 0.00 0.12 0.43 -0.51 4.01 4.05 1dw5A25 ALA 6 H 0.00 0.45 -0.78 -0.55 8.40 7.54 1dw5A25 ALA 6 HA 0.00 0.09 0.52 -0.75 4.34 4.20 1dw5A25 ALA 6 HB3 0.00 -0.01 0.18 -0.04 1.41 1.54 1dw5A25 LYS 7 H -0.00 0.18 -0.76 -0.55 8.42 7.28 1dw5A25 LYS 7 HA -0.00 0.21 0.48 -0.75 4.32 4.26 1dw5A25 LYS 7 HB2 -0.00 -0.06 -0.33 -0.04 1.87 1.44 1dw5A25 LYS 7 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 1dw5A25 LYS 7 HG2 -0.00 0.14 0.06 -0.04 1.46 1.62 1dw5A25 LYS 7 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.38 1dw5A25 LYS 7 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1dw5A25 LYS 7 HD3 -0.01 0.01 0.09 -0.04 1.68 1.73 1dw5A25 LYS 7 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1dw5A25 LYS 7 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1dw5A25 CYS 8 H -0.01 0.63 0.35 -0.55 8.50 8.93 1dw5A25 CYS 8 HA -0.00 0.06 0.30 -0.75 4.58 4.18 1dw5A25 CYS 8 HB2 -0.01 -0.30 0.03 -0.04 2.97 2.65 1dw5A25 CYS 8 HB3 -0.00 0.28 -0.30 -0.04 2.97 2.91 1dw5A25 SER 9 H -0.02 -0.01 0.03 -0.55 8.46 7.91 1dw5A25 SER 9 HA -0.02 0.28 0.70 -0.75 4.49 4.69 1dw5A25 SER 9 HB2 -0.02 0.10 0.12 -0.04 3.95 4.10 1dw5A25 SER 9 HB3 -0.05 -0.43 0.19 -0.04 3.93 3.60 1dw5A25 ARG 10 H -0.05 0.13 0.17 -0.55 8.46 8.17 1dw5A25 ARG 10 HA -0.05 0.22 0.70 -0.75 4.34 4.45 1dw5A25 ARG 10 HB2 -0.04 0.01 0.10 -0.04 1.90 1.93 1dw5A25 ARG 10 HB3 -0.06 0.02 0.04 -0.04 1.80 1.76 1dw5A25 ARG 10 HG2 -0.05 0.04 0.11 -0.04 1.67 1.72 1dw5A25 ARG 10 HG3 -0.03 0.00 0.05 -0.04 1.67 1.64 1dw5A25 ARG 10 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1dw5A25 ARG 10 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.16 1dw5A25 LEU 11 H -0.11 -0.06 0.09 -0.55 8.37 7.75 1dw5A25 LEU 11 HA -0.39 0.16 0.58 -0.75 4.35 3.94 1dw5A25 LEU 11 HB2 -0.13 -0.04 -0.07 -0.04 1.64 1.36 1dw5A25 LEU 11 HB3 -0.29 0.06 0.16 -0.04 1.64 1.53 1dw5A25 LEU 11 HG -0.23 0.14 0.23 -0.04 1.64 1.74 1dw5A25 LEU 11 HD13 -0.08 -0.08 -0.25 -0.04 0.93 0.48 1dw5A25 LEU 11 HD23 -0.11 0.00 0.03 -0.04 0.89 0.77 1dw5A25 MET 12 H -0.11 -0.06 -0.00 -0.55 8.47 7.75 1dw5A25 MET 12 HA -0.02 0.17 0.38 -0.75 4.52 4.29 1dw5A25 MET 12 HB2 -0.02 -0.04 0.13 -0.04 2.15 2.17 1dw5A25 MET 12 HB3 -0.02 -0.15 0.02 -0.04 2.03 1.84 1dw5A25 MET 12 HG2 0.01 0.02 -0.03 -0.04 2.63 2.59 1dw5A25 MET 12 HG3 0.03 0.10 -0.11 -0.04 2.56 2.55 1dw5A25 MET 12 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1dw5A25 TYR 13 H -0.20 -0.11 -0.63 -0.55 8.29 6.80 1dw5A25 TYR 13 HA 0.00 -0.02 0.18 -0.75 4.56 3.97 1dw5A25 TYR 13 HB2 0.00 0.25 -0.26 -0.04 3.06 3.01 1dw5A25 TYR 13 HB3 0.00 0.03 0.21 -0.04 2.98 3.18 1dw5A25 TYR 13 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 1dw5A25 TYR 13 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 1dw5A25 ASP 14 H 0.04 -0.12 -0.16 -0.55 8.40 7.61 1dw5A25 ASP 14 HA 0.06 0.32 0.70 -0.75 4.63 4.95 1dw5A25 ASP 14 HB2 0.02 -0.18 -0.02 -0.04 2.71 2.49 1dw5A25 ASP 14 HB3 0.02 0.00 -0.04 -0.04 2.70 2.64 1dw5A25 CYS 15 H 0.05 -0.16 -0.18 -0.55 8.50 7.67 1dw5A25 CYS 15 HA 0.03 0.10 0.19 -0.75 4.58 4.14 1dw5A25 CYS 15 HB2 0.06 0.11 -0.31 -0.04 2.97 2.79 1dw5A25 CYS 15 HB3 0.03 -0.05 -0.38 -0.04 2.97 2.53 1dw5A25 CYS 16 H 0.02 0.83 0.22 -0.55 8.50 9.02 1dw5A25 CYS 16 HA 0.02 0.10 0.38 -0.75 4.58 4.33 1dw5A25 CYS 16 HB2 0.01 0.23 -0.09 -0.04 2.97 3.08 1dw5A25 CYS 16 HB3 0.01 -0.12 -0.01 -0.04 2.97 2.81 1dw5A25 THR 17 H 0.02 0.01 -0.33 -0.55 8.28 7.42 1dw5A25 THR 17 HA 0.02 0.16 0.56 -0.75 4.39 4.38 1dw5A25 THR 17 HB 0.01 0.12 -0.19 -0.04 4.32 4.22 1dw5A25 THR 17 HG23 0.01 -0.02 0.08 -0.04 1.22 1.24 1dw5A25 GLY 18 H 0.04 0.36 -0.02 -0.55 8.43 8.25 1dw5A25 GLY 18 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 1dw5A25 GLY 18 HA3 0.02 0.06 0.65 -0.51 4.01 4.24 1dw5A25 SER 19 H 0.02 0.18 0.14 -0.55 8.46 8.25 1dw5A25 SER 19 HA 0.04 0.19 0.74 -0.75 4.49 4.71 1dw5A25 SER 19 HB2 0.01 -0.02 -0.07 -0.04 3.95 3.84 1dw5A25 SER 19 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 1dw5A25 CYS 20 H -0.04 0.20 0.06 -0.55 8.50 8.17 1dw5A25 CYS 20 HA -0.02 0.20 0.62 -0.75 4.58 4.63 1dw5A25 CYS 20 HB2 -0.08 0.03 0.01 -0.04 2.97 2.89 1dw5A25 CYS 20 HB3 -0.04 0.16 -0.00 -0.04 2.97 3.05 1dw5A25 ARG 21 H -0.01 0.94 0.30 -0.55 8.46 9.13 1dw5A25 ARG 21 HA -0.01 0.15 0.98 -0.75 4.34 4.70 1dw5A25 ARG 21 HB2 -0.00 -0.03 -0.10 -0.04 1.90 1.73 1dw5A25 ARG 21 HB3 -0.00 0.04 0.04 -0.04 1.80 1.83 1dw5A25 ARG 21 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 1dw5A25 ARG 21 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1dw5A25 ARG 21 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 1dw5A25 ARG 21 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1dw5A25 SER 22 H -0.01 0.20 0.15 -0.55 8.46 8.25 1dw5A25 SER 22 HA -0.01 0.05 0.34 -0.75 4.49 4.12 1dw5A25 SER 22 HB2 -0.01 -0.03 -0.38 -0.04 3.95 3.49 1dw5A25 SER 22 HB3 -0.01 0.04 0.24 -0.04 3.93 4.17 1dw5A25 GLY 23 H -0.02 0.06 -0.67 -0.55 8.43 7.26 1dw5A25 GLY 23 HA2 -0.02 0.07 0.12 -0.51 4.01 3.67 1dw5A25 GLY 23 HA3 -0.01 0.10 0.47 -0.51 4.01 4.07 1dw5A25 LYS 24 H -0.01 0.71 -0.60 -0.55 8.42 7.96 1dw5A25 LYS 24 HA -0.00 -0.03 0.71 -0.75 4.32 4.24 1dw5A25 LYS 24 HB2 -0.00 0.12 0.11 -0.04 1.87 2.06 1dw5A25 LYS 24 HB3 -0.00 -0.13 0.09 -0.04 1.79 1.71 1dw5A25 LYS 24 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 1dw5A25 LYS 24 HG3 -0.00 0.03 -0.22 -0.04 1.46 1.22 1dw5A25 LYS 24 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1dw5A25 LYS 24 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 1dw5A25 LYS 24 HE2 -0.00 0.14 0.07 -0.04 2.99 3.15 1dw5A25 LYS 24 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.93 1dw5A25 CYS 25 H -0.00 0.10 -0.24 -0.55 8.50 7.82 1dw5A25 CYS 25 HA 0.00 0.17 0.16 -0.75 4.58 4.16 1dw5A25 CYS 25 HB2 0.01 0.16 -0.18 -0.04 2.97 2.92 1dw5A25 CYS 25 HB3 0.01 -0.06 -0.37 -0.04 2.97 2.50