============================================================================= 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 5.297 -6.767 3.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A21 CYS 1 HA 0.01 -0.03 0.23 -0.75 4.58 4.04 1dw5A21 CYS 1 HB2 0.01 -0.03 0.07 -0.04 2.97 2.99 1dw5A21 CYS 1 HB3 0.02 0.01 0.06 -0.04 2.97 3.02 1dw5A21 LYS 2 H 0.01 0.42 0.03 -0.55 8.42 8.33 1dw5A21 LYS 2 HA 0.00 0.24 0.71 -0.75 4.32 4.53 1dw5A21 LYS 2 HB2 0.00 -0.11 -0.15 -0.04 1.87 1.57 1dw5A21 LYS 2 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 1dw5A21 LYS 2 HG2 0.00 0.05 -0.15 -0.04 1.46 1.32 1dw5A21 LYS 2 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 1dw5A21 LYS 2 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1dw5A21 LYS 2 HD3 0.00 -0.05 0.12 -0.04 1.68 1.70 1dw5A21 LYS 2 HE2 0.00 0.10 -0.09 -0.04 2.99 2.96 1dw5A21 LYS 2 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1dw5A21 GLY 3 H 0.00 0.26 0.19 -0.55 8.43 8.33 1dw5A21 GLY 3 HA2 0.00 0.04 0.81 -0.51 4.01 4.35 1dw5A21 GLY 3 HA3 0.00 0.14 0.29 -0.51 4.01 3.94 1dw5A21 LYS 4 H 0.00 0.15 0.09 -0.55 8.42 8.10 1dw5A21 LYS 4 HA -0.00 -0.16 0.27 -0.75 4.32 3.67 1dw5A21 LYS 4 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 1dw5A21 LYS 4 HB3 -0.00 0.07 -0.07 -0.04 1.79 1.74 1dw5A21 LYS 4 HG2 -0.01 0.22 0.03 -0.04 1.46 1.66 1dw5A21 LYS 4 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 1dw5A21 LYS 4 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 1dw5A21 LYS 4 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1dw5A21 LYS 4 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 1dw5A21 LYS 4 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1dw5A21 GLY 5 H -0.01 0.34 0.02 -0.55 8.43 8.24 1dw5A21 GLY 5 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 1dw5A21 GLY 5 HA3 -0.00 0.19 0.65 -0.51 4.01 4.34 1dw5A21 ALA 6 H -0.00 0.53 -0.66 -0.55 8.40 7.72 1dw5A21 ALA 6 HA -0.00 0.11 0.56 -0.75 4.34 4.25 1dw5A21 ALA 6 HB3 -0.00 -0.02 0.18 -0.04 1.41 1.52 1dw5A21 LYS 7 H -0.01 0.54 0.19 -0.55 8.42 8.59 1dw5A21 LYS 7 HA -0.01 -0.24 0.41 -0.75 4.32 3.72 1dw5A21 LYS 7 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 1dw5A21 LYS 7 HB3 -0.01 0.05 0.16 -0.04 1.79 1.95 1dw5A21 LYS 7 HG2 -0.01 -0.07 -0.11 -0.04 1.46 1.24 1dw5A21 LYS 7 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.33 1dw5A21 LYS 7 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 1dw5A21 LYS 7 HD3 -0.00 -0.01 0.07 -0.04 1.68 1.70 1dw5A21 LYS 7 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1dw5A21 LYS 7 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1dw5A21 CYS 8 H -0.02 0.47 0.41 -0.55 8.50 8.82 1dw5A21 CYS 8 HA -0.02 0.19 0.72 -0.75 4.58 4.72 1dw5A21 CYS 8 HB2 -0.03 -0.25 0.11 -0.04 2.97 2.77 1dw5A21 CYS 8 HB3 -0.02 0.14 -0.17 -0.04 2.97 2.88 1dw5A21 SER 9 H -0.03 -0.01 0.06 -0.55 8.46 7.93 1dw5A21 SER 9 HA -0.02 0.23 0.76 -0.75 4.49 4.71 1dw5A21 SER 9 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 1dw5A21 SER 9 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 1dw5A21 ARG 10 H -0.05 0.10 -0.05 -0.55 8.46 7.92 1dw5A21 ARG 10 HA -0.07 -0.05 0.37 -0.75 4.34 3.83 1dw5A21 ARG 10 HB2 -0.03 0.28 -0.19 -0.04 1.90 1.92 1dw5A21 ARG 10 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1dw5A21 ARG 10 HG2 -0.05 -0.10 -0.09 -0.04 1.67 1.38 1dw5A21 ARG 10 HG3 -0.03 0.05 -0.03 -0.04 1.67 1.62 1dw5A21 ARG 10 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 1dw5A21 ARG 10 HD3 -0.03 -0.01 -0.16 -0.04 3.22 2.97 1dw5A21 LEU 11 H -0.16 0.06 0.08 -0.55 8.37 7.80 1dw5A21 LEU 11 HA -0.53 -0.03 0.36 -0.75 4.35 3.40 1dw5A21 LEU 11 HB2 -0.10 0.07 -0.51 -0.04 1.64 1.06 1dw5A21 LEU 11 HB3 -0.10 0.08 0.35 -0.04 1.64 1.92 1dw5A21 LEU 11 HG -0.38 -0.06 0.07 -0.04 1.64 1.23 1dw5A21 LEU 11 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 1dw5A21 LEU 11 HD23 0.15 0.02 0.03 -0.04 0.89 1.04 1dw5A21 MET 12 H -0.21 -0.10 0.01 -0.55 8.47 7.62 1dw5A21 MET 12 HA -0.01 0.30 0.62 -0.75 4.52 4.68 1dw5A21 MET 12 HB2 -0.05 -0.16 0.02 -0.04 2.15 1.92 1dw5A21 MET 12 HB3 -0.00 0.15 0.01 -0.04 2.03 2.15 1dw5A21 MET 12 HG2 -0.05 -0.01 -0.25 -0.04 2.63 2.27 1dw5A21 MET 12 HG3 -0.03 -0.20 0.04 -0.04 2.56 2.32 1dw5A21 MET 12 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1dw5A21 TYR 13 H -0.40 -0.23 -0.06 -0.55 8.29 7.06 1dw5A21 TYR 13 HA 0.00 -0.04 0.34 -0.75 4.56 4.11 1dw5A21 TYR 13 HB2 0.00 0.27 -0.04 -0.04 3.06 3.25 1dw5A21 TYR 13 HB3 0.00 0.05 0.13 -0.04 2.98 3.12 1dw5A21 TYR 13 HD2 0.00 0.08 -0.16 -0.04 7.15 7.02 1dw5A21 TYR 13 HE2 0.00 0.04 -0.01 -0.04 6.85 6.83 1dw5A21 ASP 14 H 0.01 -0.28 0.00 -0.55 8.40 7.58 1dw5A21 ASP 14 HA 0.05 0.34 0.86 -0.75 4.63 5.13 1dw5A21 ASP 14 HB2 0.00 -0.16 -0.05 -0.04 2.71 2.46 1dw5A21 ASP 14 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 1dw5A21 CYS 15 H 0.01 -0.26 0.02 -0.55 8.50 7.72 1dw5A21 CYS 15 HA 0.01 -0.05 0.11 -0.75 4.58 3.89 1dw5A21 CYS 15 HB2 0.01 0.26 -0.56 -0.04 2.97 2.64 1dw5A21 CYS 15 HB3 0.00 -0.07 -0.32 -0.04 2.97 2.54 1dw5A21 CYS 16 H 0.01 0.85 0.21 -0.55 8.50 9.01 1dw5A21 CYS 16 HA 0.02 0.10 0.43 -0.75 4.58 4.37 1dw5A21 CYS 16 HB2 0.01 0.17 -0.02 -0.04 2.97 3.09 1dw5A21 CYS 16 HB3 0.01 -0.11 0.02 -0.04 2.97 2.84 1dw5A21 THR 17 H 0.01 -0.08 -0.56 -0.55 8.28 7.11 1dw5A21 THR 17 HA 0.01 0.27 0.85 -0.75 4.39 4.76 1dw5A21 THR 17 HB 0.01 0.05 -0.03 -0.04 4.32 4.30 1dw5A21 THR 17 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 1dw5A21 GLY 18 H 0.03 0.53 -0.34 -0.55 8.43 8.10 1dw5A21 GLY 18 HA2 0.04 0.04 0.20 -0.51 4.01 3.78 1dw5A21 GLY 18 HA3 0.02 0.14 0.75 -0.51 4.01 4.40 1dw5A21 SER 19 H 0.02 0.22 0.11 -0.55 8.46 8.27 1dw5A21 SER 19 HA -0.01 0.06 0.92 -0.75 4.49 4.70 1dw5A21 SER 19 HB2 -0.25 -0.19 0.16 -0.04 3.95 3.63 1dw5A21 SER 19 HB3 0.12 0.11 -0.02 -0.04 3.93 4.10 1dw5A21 CYS 20 H -0.17 -0.13 0.15 -0.55 8.50 7.81 1dw5A21 CYS 20 HA -0.05 0.08 0.09 -0.75 4.58 3.94 1dw5A21 CYS 20 HB2 -0.15 -0.21 0.14 -0.04 2.97 2.70 1dw5A21 CYS 20 HB3 -0.08 0.11 -0.23 -0.04 2.97 2.73 1dw5A21 ARG 21 H -0.03 1.11 0.20 -0.55 8.46 9.18 1dw5A21 ARG 21 HA -0.03 0.15 0.97 -0.75 4.34 4.67 1dw5A21 ARG 21 HB2 -0.02 0.03 0.02 -0.04 1.90 1.89 1dw5A21 ARG 21 HB3 -0.02 0.13 0.17 -0.04 1.80 2.04 1dw5A21 ARG 21 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.54 1dw5A21 ARG 21 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.50 1dw5A21 ARG 21 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1dw5A21 ARG 21 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1dw5A21 SER 22 H -0.03 0.22 0.03 -0.55 8.46 8.14 1dw5A21 SER 22 HA -0.02 0.04 0.32 -0.75 4.49 4.08 1dw5A21 SER 22 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 1dw5A21 SER 22 HB3 -0.01 -0.05 -0.28 -0.04 3.93 3.55 1dw5A21 GLY 23 H -0.03 -0.11 -0.86 -0.55 8.43 6.88 1dw5A21 GLY 23 HA2 -0.03 0.16 0.23 -0.51 4.01 3.86 1dw5A21 GLY 23 HA3 -0.02 0.26 0.84 -0.51 4.01 4.58 1dw5A21 LYS 24 H -0.02 0.50 -0.13 -0.55 8.42 8.21 1dw5A21 LYS 24 HA -0.02 -0.13 0.91 -0.75 4.32 4.33 1dw5A21 LYS 24 HB2 -0.01 0.12 0.00 -0.04 1.87 1.94 1dw5A21 LYS 24 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 1dw5A21 LYS 24 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 1dw5A21 LYS 24 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.24 1dw5A21 LYS 24 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 1dw5A21 LYS 24 HD3 -0.01 0.09 0.00 -0.04 1.68 1.72 1dw5A21 LYS 24 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1dw5A21 LYS 24 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1dw5A21 CYS 25 H -0.01 0.24 -0.53 -0.55 8.50 7.65 1dw5A21 CYS 25 HA -0.02 0.01 0.02 -0.75 4.58 3.83 1dw5A21 CYS 25 HB2 -0.01 0.25 -0.21 -0.04 2.97 2.96 1dw5A21 CYS 25 HB3 -0.01 -0.06 -0.48 -0.04 2.97 2.38