============================================================================= 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 5.932 -6.693 3.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A8 CYS 1 HA 0.02 0.00 0.22 -0.75 4.58 4.06 1dw5A8 CYS 1 HB2 0.02 -0.06 0.04 -0.04 2.97 2.93 1dw5A8 CYS 1 HB3 0.02 0.02 0.01 -0.04 2.97 2.98 1dw5A8 LYS 2 H 0.02 0.63 0.22 -0.55 8.42 8.74 1dw5A8 LYS 2 HA 0.01 0.27 0.85 -0.75 4.32 4.69 1dw5A8 LYS 2 HB2 0.01 -0.08 -0.14 -0.04 1.87 1.62 1dw5A8 LYS 2 HB3 0.01 -0.08 0.16 -0.04 1.79 1.84 1dw5A8 LYS 2 HG2 0.01 0.10 -0.25 -0.04 1.46 1.28 1dw5A8 LYS 2 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 1dw5A8 LYS 2 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1dw5A8 LYS 2 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 1dw5A8 LYS 2 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1dw5A8 LYS 2 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1dw5A8 GLY 3 H 0.01 0.26 0.18 -0.55 8.43 8.34 1dw5A8 GLY 3 HA2 0.01 0.01 0.82 -0.51 4.01 4.34 1dw5A8 GLY 3 HA3 0.01 0.14 0.30 -0.51 4.01 3.94 1dw5A8 LYS 4 H 0.01 0.20 0.11 -0.55 8.42 8.18 1dw5A8 LYS 4 HA 0.01 -0.22 0.31 -0.75 4.32 3.66 1dw5A8 LYS 4 HB2 0.01 0.14 0.08 -0.04 1.87 2.06 1dw5A8 LYS 4 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 1dw5A8 LYS 4 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.33 1dw5A8 LYS 4 HG3 0.00 0.04 -0.22 -0.04 1.46 1.25 1dw5A8 LYS 4 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1dw5A8 LYS 4 HD3 0.01 0.03 0.07 -0.04 1.68 1.75 1dw5A8 LYS 4 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1dw5A8 LYS 4 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dw5A8 GLY 5 H 0.00 0.33 0.02 -0.55 8.43 8.24 1dw5A8 GLY 5 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1dw5A8 GLY 5 HA3 0.00 0.21 0.70 -0.51 4.01 4.40 1dw5A8 ALA 6 H 0.00 0.44 -0.65 -0.55 8.40 7.64 1dw5A8 ALA 6 HA 0.00 0.10 0.57 -0.75 4.34 4.25 1dw5A8 ALA 6 HB3 0.00 0.05 0.18 -0.04 1.41 1.60 1dw5A8 LYS 7 H -0.00 0.47 0.21 -0.55 8.42 8.54 1dw5A8 LYS 7 HA -0.00 -0.15 0.38 -0.75 4.32 3.80 1dw5A8 LYS 7 HB2 -0.00 0.10 0.08 -0.04 1.87 2.01 1dw5A8 LYS 7 HB3 -0.00 0.03 0.16 -0.04 1.79 1.94 1dw5A8 LYS 7 HG2 -0.00 -0.07 -0.11 -0.04 1.46 1.24 1dw5A8 LYS 7 HG3 -0.00 0.03 -0.15 -0.04 1.46 1.30 1dw5A8 LYS 7 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1dw5A8 LYS 7 HD3 -0.00 -0.00 0.07 -0.04 1.68 1.71 1dw5A8 LYS 7 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1dw5A8 LYS 7 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1dw5A8 CYS 8 H -0.01 0.58 0.41 -0.55 8.50 8.93 1dw5A8 CYS 8 HA -0.01 0.15 0.63 -0.75 4.58 4.59 1dw5A8 CYS 8 HB2 -0.02 -0.26 0.05 -0.04 2.97 2.71 1dw5A8 CYS 8 HB3 -0.00 0.19 -0.24 -0.04 2.97 2.88 1dw5A8 SER 9 H -0.02 -0.00 0.03 -0.55 8.46 7.91 1dw5A8 SER 9 HA -0.02 0.24 0.75 -0.75 4.49 4.71 1dw5A8 SER 9 HB2 -0.04 -0.13 0.19 -0.04 3.95 3.94 1dw5A8 SER 9 HB3 -0.03 0.09 0.13 -0.04 3.93 4.07 1dw5A8 ARG 10 H -0.06 0.16 0.04 -0.55 8.46 8.05 1dw5A8 ARG 10 HA -0.07 0.04 0.52 -0.75 4.34 4.08 1dw5A8 ARG 10 HB2 -0.04 0.17 -0.29 -0.04 1.90 1.71 1dw5A8 ARG 10 HB3 -0.05 0.01 0.05 -0.04 1.80 1.76 1dw5A8 ARG 10 HG2 -0.05 0.01 -0.05 -0.04 1.67 1.54 1dw5A8 ARG 10 HG3 -0.06 -0.06 0.06 -0.04 1.67 1.57 1dw5A8 ARG 10 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.15 1dw5A8 ARG 10 HD3 -0.03 0.11 0.05 -0.04 3.22 3.32 1dw5A8 LEU 11 H -0.16 0.15 0.16 -0.55 8.37 7.98 1dw5A8 LEU 11 HA -0.59 0.01 0.38 -0.75 4.35 3.40 1dw5A8 LEU 11 HB2 -0.16 -0.03 -0.40 -0.04 1.64 1.01 1dw5A8 LEU 11 HB3 -0.21 0.13 0.31 -0.04 1.64 1.83 1dw5A8 LEU 11 HG -0.55 -0.06 0.13 -0.04 1.64 1.12 1dw5A8 LEU 11 HD13 -0.05 0.01 0.00 -0.04 0.93 0.84 1dw5A8 LEU 11 HD23 -0.16 0.01 0.10 -0.04 0.89 0.80 1dw5A8 MET 12 H -0.17 -0.06 -0.27 -0.55 8.47 7.42 1dw5A8 MET 12 HA -0.10 0.23 0.40 -0.75 4.52 4.30 1dw5A8 MET 12 HB2 -0.05 -0.15 -0.02 -0.04 2.15 1.89 1dw5A8 MET 12 HB3 -0.02 0.13 0.02 -0.04 2.03 2.12 1dw5A8 MET 12 HG2 -0.07 -0.21 -0.08 -0.04 2.63 2.23 1dw5A8 MET 12 HG3 -0.04 -0.03 0.04 -0.04 2.56 2.49 1dw5A8 MET 12 HE3 -0.07 0.02 -0.14 -0.04 2.10 1.88 1dw5A8 TYR 13 H -0.31 -0.16 -0.47 -0.55 8.29 6.81 1dw5A8 TYR 13 HA 0.00 -0.05 0.28 -0.75 4.56 4.04 1dw5A8 TYR 13 HB2 0.00 0.17 -0.21 -0.04 3.06 2.98 1dw5A8 TYR 13 HB3 0.00 0.05 0.15 -0.04 2.98 3.13 1dw5A8 TYR 13 HD2 0.00 0.00 -0.00 -0.04 7.15 7.11 1dw5A8 TYR 13 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 1dw5A8 ASP 14 H 0.06 -0.22 -0.20 -0.55 8.40 7.49 1dw5A8 ASP 14 HA 0.05 0.34 0.85 -0.75 4.63 5.12 1dw5A8 ASP 14 HB2 0.02 0.02 -0.03 -0.04 2.71 2.68 1dw5A8 ASP 14 HB3 0.02 0.14 -0.13 -0.04 2.70 2.69 1dw5A8 CYS 15 H 0.05 -0.21 -0.08 -0.55 8.50 7.72 1dw5A8 CYS 15 HA 0.02 -0.03 0.11 -0.75 4.58 3.92 1dw5A8 CYS 15 HB2 0.04 0.33 -0.58 -0.04 2.97 2.73 1dw5A8 CYS 15 HB3 0.02 -0.05 -0.49 -0.04 2.97 2.42 1dw5A8 CYS 16 H 0.02 0.74 0.18 -0.55 8.50 8.88 1dw5A8 CYS 16 HA 0.02 0.08 0.40 -0.75 4.58 4.33 1dw5A8 CYS 16 HB2 0.01 0.10 -0.02 -0.04 2.97 3.02 1dw5A8 CYS 16 HB3 0.01 -0.10 0.03 -0.04 2.97 2.87 1dw5A8 THR 17 H 0.01 0.03 -0.21 -0.55 8.28 7.56 1dw5A8 THR 17 HA 0.01 0.25 0.85 -0.75 4.39 4.75 1dw5A8 THR 17 HB 0.01 0.08 -0.04 -0.04 4.32 4.33 1dw5A8 THR 17 HG23 0.01 -0.02 0.14 -0.04 1.22 1.30 1dw5A8 GLY 18 H 0.02 0.42 -0.18 -0.55 8.43 8.15 1dw5A8 GLY 18 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 1dw5A8 GLY 18 HA3 0.02 0.10 0.74 -0.51 4.01 4.36 1dw5A8 SER 19 H 0.03 0.26 0.14 -0.55 8.46 8.35 1dw5A8 SER 19 HA 0.08 0.08 0.65 -0.75 4.49 4.54 1dw5A8 SER 19 HB2 0.08 -0.03 -0.02 -0.04 3.95 3.94 1dw5A8 SER 19 HB3 0.15 0.14 -0.05 -0.04 3.93 4.13 1dw5A8 CYS 20 H 0.00 -0.00 0.06 -0.55 8.50 8.02 1dw5A8 CYS 20 HA -0.01 0.26 0.17 -0.75 4.58 4.25 1dw5A8 CYS 20 HB2 -0.07 -0.32 0.18 -0.04 2.97 2.73 1dw5A8 CYS 20 HB3 -0.04 0.23 -0.15 -0.04 2.97 2.97 1dw5A8 ARG 21 H 0.00 0.51 0.53 -0.55 8.46 8.95 1dw5A8 ARG 21 HA 0.00 0.08 0.87 -0.75 4.34 4.53 1dw5A8 ARG 21 HB2 0.01 -0.01 0.05 -0.04 1.90 1.90 1dw5A8 ARG 21 HB3 0.01 0.05 0.10 -0.04 1.80 1.91 1dw5A8 ARG 21 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1dw5A8 ARG 21 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 1dw5A8 ARG 21 HD2 0.00 0.01 -0.10 -0.04 3.22 3.09 1dw5A8 ARG 21 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1dw5A8 SER 22 H -0.00 0.18 0.17 -0.55 8.46 8.26 1dw5A8 SER 22 HA -0.00 0.04 0.35 -0.75 4.49 4.13 1dw5A8 SER 22 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.76 1dw5A8 SER 22 HB3 -0.00 0.17 0.10 -0.04 3.93 4.15 1dw5A8 GLY 23 H -0.01 0.05 -0.68 -0.55 8.43 7.25 1dw5A8 GLY 23 HA2 -0.02 0.15 0.27 -0.51 4.01 3.90 1dw5A8 GLY 23 HA3 -0.01 0.13 0.61 -0.51 4.01 4.23 1dw5A8 LYS 24 H -0.01 0.51 -0.62 -0.55 8.42 7.75 1dw5A8 LYS 24 HA -0.00 -0.12 0.86 -0.75 4.32 4.30 1dw5A8 LYS 24 HB2 -0.00 0.15 -0.00 -0.04 1.87 1.97 1dw5A8 LYS 24 HB3 -0.00 -0.15 -0.08 -0.04 1.79 1.52 1dw5A8 LYS 24 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 1dw5A8 LYS 24 HG3 -0.00 0.08 -0.21 -0.04 1.46 1.29 1dw5A8 LYS 24 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 1dw5A8 LYS 24 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1dw5A8 LYS 24 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1dw5A8 LYS 24 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1dw5A8 CYS 25 H 0.00 0.18 -0.53 -0.55 8.50 7.60 1dw5A8 CYS 25 HA 0.01 0.02 -0.06 -0.75 4.58 3.79 1dw5A8 CYS 25 HB2 0.00 0.25 -0.15 -0.04 2.97 3.03 1dw5A8 CYS 25 HB3 0.01 -0.05 -0.52 -0.04 2.97 2.36