============================================================================= 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 6.729 -7.468 2.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A14 CYS 1 HA 0.02 -0.02 0.24 -0.75 4.58 4.05 1dw5A14 CYS 1 HB2 0.02 0.02 -0.01 -0.04 2.97 2.95 1dw5A14 CYS 1 HB3 0.02 0.01 0.03 -0.04 2.97 2.98 1dw5A14 LYS 2 H 0.01 0.30 0.07 -0.55 8.42 8.26 1dw5A14 LYS 2 HA 0.01 0.14 0.60 -0.75 4.32 4.31 1dw5A14 LYS 2 HB2 0.01 -0.08 -0.05 -0.04 1.87 1.70 1dw5A14 LYS 2 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1dw5A14 LYS 2 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1dw5A14 LYS 2 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 1dw5A14 LYS 2 HD2 0.01 0.06 -0.16 -0.04 1.69 1.56 1dw5A14 LYS 2 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1dw5A14 LYS 2 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1dw5A14 LYS 2 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1dw5A14 GLY 3 H 0.00 0.16 0.20 -0.55 8.43 8.25 1dw5A14 GLY 3 HA2 0.01 0.11 0.90 -0.51 4.01 4.52 1dw5A14 GLY 3 HA3 0.00 0.08 0.34 -0.51 4.01 3.93 1dw5A14 LYS 4 H 0.00 0.12 0.13 -0.55 8.42 8.12 1dw5A14 LYS 4 HA -0.00 -0.08 0.30 -0.75 4.32 3.79 1dw5A14 LYS 4 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 1dw5A14 LYS 4 HB3 -0.00 0.04 -0.08 -0.04 1.79 1.70 1dw5A14 LYS 4 HG2 -0.00 0.32 0.04 -0.04 1.46 1.78 1dw5A14 LYS 4 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1dw5A14 LYS 4 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1dw5A14 LYS 4 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1dw5A14 LYS 4 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1dw5A14 LYS 4 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dw5A14 GLY 5 H -0.00 0.36 0.02 -0.55 8.43 8.26 1dw5A14 GLY 5 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1dw5A14 GLY 5 HA3 -0.00 0.19 0.71 -0.51 4.01 4.41 1dw5A14 ALA 6 H -0.00 0.54 -0.58 -0.55 8.40 7.81 1dw5A14 ALA 6 HA -0.00 0.06 0.48 -0.75 4.34 4.13 1dw5A14 ALA 6 HB3 0.00 0.05 0.15 -0.04 1.41 1.57 1dw5A14 LYS 7 H -0.00 0.58 0.37 -0.55 8.42 8.81 1dw5A14 LYS 7 HA -0.01 -0.14 0.41 -0.75 4.32 3.83 1dw5A14 LYS 7 HB2 -0.01 0.09 0.11 -0.04 1.87 2.02 1dw5A14 LYS 7 HB3 -0.00 0.04 0.19 -0.04 1.79 1.97 1dw5A14 LYS 7 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.25 1dw5A14 LYS 7 HG3 -0.00 0.01 -0.14 -0.04 1.46 1.29 1dw5A14 LYS 7 HD2 -0.00 0.04 0.09 -0.04 1.69 1.78 1dw5A14 LYS 7 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1dw5A14 LYS 7 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1dw5A14 LYS 7 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1dw5A14 CYS 8 H -0.01 0.61 0.46 -0.55 8.50 9.00 1dw5A14 CYS 8 HA -0.01 0.10 0.58 -0.75 4.58 4.49 1dw5A14 CYS 8 HB2 -0.02 -0.34 0.11 -0.04 2.97 2.68 1dw5A14 CYS 8 HB3 -0.01 0.23 -0.20 -0.04 2.97 2.95 1dw5A14 SER 9 H -0.03 -0.05 0.07 -0.55 8.46 7.90 1dw5A14 SER 9 HA -0.02 0.30 0.77 -0.75 4.49 4.78 1dw5A14 SER 9 HB2 -0.03 -0.00 0.22 -0.04 3.95 4.09 1dw5A14 SER 9 HB3 -0.02 0.11 0.08 -0.04 3.93 4.07 1dw5A14 ARG 10 H -0.05 0.13 0.16 -0.55 8.46 8.15 1dw5A14 ARG 10 HA -0.06 0.23 0.70 -0.75 4.34 4.45 1dw5A14 ARG 10 HB2 -0.04 0.03 0.09 -0.04 1.90 1.94 1dw5A14 ARG 10 HB3 -0.05 -0.02 0.09 -0.04 1.80 1.78 1dw5A14 ARG 10 HG2 -0.06 0.02 0.13 -0.04 1.67 1.72 1dw5A14 ARG 10 HG3 -0.03 0.02 0.05 -0.04 1.67 1.66 1dw5A14 ARG 10 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1dw5A14 ARG 10 HD3 -0.06 -0.00 -0.14 -0.04 3.22 2.97 1dw5A14 LEU 11 H -0.11 0.01 -0.02 -0.55 8.37 7.70 1dw5A14 LEU 11 HA -0.37 0.10 0.60 -0.75 4.35 3.93 1dw5A14 LEU 11 HB2 -0.18 -0.04 -0.11 -0.04 1.64 1.28 1dw5A14 LEU 11 HB3 -0.56 0.05 0.19 -0.04 1.64 1.28 1dw5A14 LEU 11 HG -0.19 0.19 -0.06 -0.04 1.64 1.54 1dw5A14 LEU 11 HD13 -0.07 0.00 -0.00 -0.04 0.93 0.83 1dw5A14 LEU 11 HD23 -0.62 -0.02 0.11 -0.04 0.89 0.32 1dw5A14 MET 12 H -0.12 0.10 -0.08 -0.55 8.47 7.83 1dw5A14 MET 12 HA -0.01 0.12 0.36 -0.75 4.52 4.24 1dw5A14 MET 12 HB2 -0.04 -0.15 0.13 -0.04 2.15 2.05 1dw5A14 MET 12 HB3 0.00 0.06 -0.05 -0.04 2.03 2.00 1dw5A14 MET 12 HG2 -0.00 0.05 0.09 -0.04 2.63 2.72 1dw5A14 MET 12 HG3 -0.01 -0.08 0.09 -0.04 2.56 2.51 1dw5A14 MET 12 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1dw5A14 TYR 13 H -0.21 -0.11 -0.64 -0.55 8.29 6.78 1dw5A14 TYR 13 HA 0.00 0.01 0.19 -0.75 4.56 4.01 1dw5A14 TYR 13 HB2 0.00 0.26 -0.24 -0.04 3.06 3.04 1dw5A14 TYR 13 HB3 0.00 -0.00 0.23 -0.04 2.98 3.17 1dw5A14 TYR 13 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 1dw5A14 TYR 13 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.78 1dw5A14 ASP 14 H 0.04 -0.20 -0.21 -0.55 8.40 7.47 1dw5A14 ASP 14 HA 0.06 0.31 0.85 -0.75 4.63 5.09 1dw5A14 ASP 14 HB2 0.02 -0.10 -0.06 -0.04 2.71 2.53 1dw5A14 ASP 14 HB3 0.02 -0.02 -0.00 -0.04 2.70 2.66 1dw5A14 CYS 15 H 0.02 -0.22 -0.02 -0.55 8.50 7.72 1dw5A14 CYS 15 HA 0.01 0.00 0.29 -0.75 4.58 4.13 1dw5A14 CYS 15 HB2 0.01 0.25 -0.10 -0.04 2.97 3.08 1dw5A14 CYS 15 HB3 0.00 -0.00 -0.13 -0.04 2.97 2.80 1dw5A14 CYS 16 H 0.01 0.96 0.33 -0.55 8.50 9.25 1dw5A14 CYS 16 HA 0.02 0.06 0.38 -0.75 4.58 4.29 1dw5A14 CYS 16 HB2 0.01 0.13 -0.23 -0.04 2.97 2.84 1dw5A14 CYS 16 HB3 0.01 -0.15 -0.04 -0.04 2.97 2.75 1dw5A14 THR 17 H 0.01 0.04 -0.21 -0.55 8.28 7.58 1dw5A14 THR 17 HA 0.01 0.17 0.88 -0.75 4.39 4.70 1dw5A14 THR 17 HB 0.01 0.07 -0.06 -0.04 4.32 4.30 1dw5A14 THR 17 HG23 0.01 -0.01 0.06 -0.04 1.22 1.23 1dw5A14 GLY 18 H 0.01 0.10 0.06 -0.55 8.43 8.06 1dw5A14 GLY 18 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 1dw5A14 GLY 18 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1dw5A14 SER 19 H -0.00 0.06 0.08 -0.55 8.46 8.05 1dw5A14 SER 19 HA -0.02 0.19 0.74 -0.75 4.49 4.65 1dw5A14 SER 19 HB2 -0.06 0.11 0.04 -0.04 3.95 4.00 1dw5A14 SER 19 HB3 -0.06 0.01 0.06 -0.04 3.93 3.91 1dw5A14 CYS 20 H -0.09 0.08 0.02 -0.55 8.50 7.96 1dw5A14 CYS 20 HA -0.03 0.10 0.25 -0.75 4.58 4.14 1dw5A14 CYS 20 HB2 -0.08 0.08 -0.03 -0.04 2.97 2.90 1dw5A14 CYS 20 HB3 -0.05 0.16 -0.09 -0.04 2.97 2.96 1dw5A14 ARG 21 H -0.02 0.42 0.43 -0.55 8.46 8.74 1dw5A14 ARG 21 HA -0.02 0.05 0.78 -0.75 4.34 4.40 1dw5A14 ARG 21 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 1dw5A14 ARG 21 HB3 -0.01 0.08 0.10 -0.04 1.80 1.92 1dw5A14 ARG 21 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.57 1dw5A14 ARG 21 HG3 -0.01 0.02 -0.35 -0.04 1.67 1.28 1dw5A14 ARG 21 HD2 -0.01 -0.16 0.15 -0.04 3.22 3.16 1dw5A14 ARG 21 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 1dw5A14 SER 22 H -0.01 0.17 0.16 -0.55 8.46 8.24 1dw5A14 SER 22 HA -0.01 0.03 0.34 -0.75 4.49 4.09 1dw5A14 SER 22 HB2 -0.01 -0.03 -0.06 -0.04 3.95 3.81 1dw5A14 SER 22 HB3 -0.01 0.15 -0.00 -0.04 3.93 4.03 1dw5A14 GLY 23 H -0.02 0.12 -0.58 -0.55 8.43 7.40 1dw5A14 GLY 23 HA2 -0.02 0.04 0.16 -0.51 4.01 3.68 1dw5A14 GLY 23 HA3 -0.01 0.07 0.47 -0.51 4.01 4.02 1dw5A14 LYS 24 H -0.01 0.64 -0.72 -0.55 8.42 7.77 1dw5A14 LYS 24 HA -0.01 -0.17 0.92 -0.75 4.32 4.31 1dw5A14 LYS 24 HB2 -0.01 0.11 -0.07 -0.04 1.87 1.87 1dw5A14 LYS 24 HB3 -0.01 -0.11 -0.05 -0.04 1.79 1.58 1dw5A14 LYS 24 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 1dw5A14 LYS 24 HG3 -0.01 0.14 -0.23 -0.04 1.46 1.32 1dw5A14 LYS 24 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 1dw5A14 LYS 24 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1dw5A14 LYS 24 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 1dw5A14 LYS 24 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1dw5A14 CYS 25 H -0.01 0.15 -0.61 -0.55 8.50 7.49 1dw5A14 CYS 25 HA -0.01 0.09 0.10 -0.75 4.58 4.00 1dw5A14 CYS 25 HB2 -0.00 0.05 -0.20 -0.04 2.97 2.77 1dw5A14 CYS 25 HB3 -0.00 -0.02 -0.30 -0.04 2.97 2.61