============================================================================= 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 6.428 -8.324 0.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A6 CYS 1 HA 0.01 -0.05 0.22 -0.75 4.58 4.02 1dw5A6 CYS 1 HB2 0.01 -0.02 -0.09 -0.04 2.97 2.83 1dw5A6 CYS 1 HB3 0.02 -0.00 -0.03 -0.04 2.97 2.92 1dw5A6 LYS 2 H 0.01 0.59 0.27 -0.55 8.42 8.73 1dw5A6 LYS 2 HA 0.00 0.11 0.57 -0.75 4.32 4.25 1dw5A6 LYS 2 HB2 0.00 0.01 -0.01 -0.04 1.87 1.83 1dw5A6 LYS 2 HB3 -0.00 0.02 0.01 -0.04 1.79 1.77 1dw5A6 LYS 2 HG2 -0.00 0.05 0.03 -0.04 1.46 1.50 1dw5A6 LYS 2 HG3 0.00 0.02 0.10 -0.04 1.46 1.54 1dw5A6 LYS 2 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 1dw5A6 LYS 2 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 1dw5A6 LYS 2 HE2 0.00 0.14 -0.46 -0.04 2.99 2.63 1dw5A6 LYS 2 HE3 0.01 0.01 -0.11 -0.04 2.99 2.85 1dw5A6 GLY 3 H 0.00 0.17 0.22 -0.55 8.43 8.27 1dw5A6 GLY 3 HA2 0.00 0.10 0.78 -0.51 4.01 4.38 1dw5A6 GLY 3 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1dw5A6 LYS 4 H 0.00 0.14 0.11 -0.55 8.42 8.12 1dw5A6 LYS 4 HA -0.00 -0.16 0.31 -0.75 4.32 3.72 1dw5A6 LYS 4 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 1dw5A6 LYS 4 HB3 -0.00 0.09 -0.09 -0.04 1.79 1.74 1dw5A6 LYS 4 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.41 1dw5A6 LYS 4 HG3 0.00 0.01 -0.01 -0.04 1.46 1.43 1dw5A6 LYS 4 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1dw5A6 LYS 4 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1dw5A6 LYS 4 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1dw5A6 LYS 4 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1dw5A6 GLY 5 H -0.00 0.49 0.09 -0.55 8.43 8.45 1dw5A6 GLY 5 HA2 -0.00 0.03 0.33 -0.51 4.01 3.85 1dw5A6 GLY 5 HA3 -0.00 0.09 0.35 -0.51 4.01 3.93 1dw5A6 ALA 6 H -0.00 0.14 -0.67 -0.55 8.40 7.32 1dw5A6 ALA 6 HA -0.00 0.11 0.55 -0.75 4.34 4.23 1dw5A6 ALA 6 HB3 -0.00 -0.05 0.19 -0.04 1.41 1.51 1dw5A6 LYS 7 H -0.01 -0.02 -0.88 -0.55 8.42 6.96 1dw5A6 LYS 7 HA -0.01 -0.01 0.33 -0.75 4.32 3.87 1dw5A6 LYS 7 HB2 -0.01 -0.00 -0.39 -0.04 1.87 1.43 1dw5A6 LYS 7 HB3 -0.01 0.05 0.00 -0.04 1.79 1.80 1dw5A6 LYS 7 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1dw5A6 LYS 7 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 1dw5A6 LYS 7 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1dw5A6 LYS 7 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.62 1dw5A6 LYS 7 HE2 -0.01 0.11 0.05 -0.04 2.99 3.10 1dw5A6 LYS 7 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1dw5A6 CYS 8 H -0.02 0.39 0.20 -0.55 8.50 8.53 1dw5A6 CYS 8 HA -0.02 0.06 0.30 -0.75 4.58 4.16 1dw5A6 CYS 8 HB2 -0.04 -0.24 0.04 -0.04 2.97 2.70 1dw5A6 CYS 8 HB3 -0.02 0.28 -0.27 -0.04 2.97 2.92 1dw5A6 SER 9 H -0.05 -0.05 -0.05 -0.55 8.46 7.77 1dw5A6 SER 9 HA -0.03 0.30 0.90 -0.75 4.49 4.91 1dw5A6 SER 9 HB2 -0.07 -0.12 0.12 -0.04 3.95 3.85 1dw5A6 SER 9 HB3 -0.05 -0.00 0.17 -0.04 3.93 4.01 1dw5A6 ARG 10 H -0.07 0.03 0.12 -0.55 8.46 7.99 1dw5A6 ARG 10 HA -0.05 0.26 0.91 -0.75 4.34 4.71 1dw5A6 ARG 10 HB2 -0.05 0.01 0.05 -0.04 1.90 1.86 1dw5A6 ARG 10 HB3 -0.04 0.06 0.05 -0.04 1.80 1.83 1dw5A6 ARG 10 HG2 -0.04 -0.11 -0.09 -0.04 1.67 1.39 1dw5A6 ARG 10 HG3 -0.03 0.06 -0.04 -0.04 1.67 1.62 1dw5A6 ARG 10 HD2 -0.03 0.24 -0.54 -0.04 3.22 2.84 1dw5A6 ARG 10 HD3 -0.02 0.04 -0.17 -0.04 3.22 3.02 1dw5A6 LEU 11 H -0.14 0.04 0.05 -0.55 8.37 7.77 1dw5A6 LEU 11 HA -0.28 0.07 0.72 -0.75 4.35 4.10 1dw5A6 LEU 11 HB2 -0.12 -0.02 0.02 -0.04 1.64 1.48 1dw5A6 LEU 11 HB3 -0.29 0.06 0.19 -0.04 1.64 1.56 1dw5A6 LEU 11 HG -0.09 0.09 0.23 -0.04 1.64 1.83 1dw5A6 LEU 11 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.67 1dw5A6 LEU 11 HD23 0.06 0.01 0.03 -0.04 0.89 0.95 1dw5A6 MET 12 H -0.29 0.06 0.01 -0.55 8.47 7.69 1dw5A6 MET 12 HA -0.34 0.28 0.81 -0.75 4.52 4.52 1dw5A6 MET 12 HB2 -0.11 -0.12 0.01 -0.04 2.15 1.89 1dw5A6 MET 12 HB3 -0.06 0.14 0.02 -0.04 2.03 2.09 1dw5A6 MET 12 HG2 -0.08 0.13 -0.01 -0.04 2.63 2.63 1dw5A6 MET 12 HG3 -0.11 -0.25 -0.08 -0.04 2.56 2.08 1dw5A6 MET 12 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1dw5A6 TYR 13 H -0.47 -0.10 -0.05 -0.55 8.29 7.12 1dw5A6 TYR 13 HA 0.00 0.04 0.32 -0.75 4.56 4.17 1dw5A6 TYR 13 HB2 0.00 0.20 0.28 -0.04 3.06 3.50 1dw5A6 TYR 13 HB3 0.00 0.02 0.11 -0.04 2.98 3.07 1dw5A6 TYR 13 HD2 0.00 0.10 -0.13 -0.04 7.15 7.07 1dw5A6 TYR 13 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1dw5A6 ASP 14 H -0.01 -0.17 -0.04 -0.55 8.40 7.64 1dw5A6 ASP 14 HA 0.04 0.33 0.83 -0.75 4.63 5.08 1dw5A6 ASP 14 HB2 0.01 -0.01 0.03 -0.04 2.71 2.69 1dw5A6 ASP 14 HB3 0.02 0.14 -0.11 -0.04 2.70 2.70 1dw5A6 CYS 15 H 0.01 -0.14 -0.00 -0.55 8.50 7.82 1dw5A6 CYS 15 HA 0.00 0.11 0.38 -0.75 4.58 4.32 1dw5A6 CYS 15 HB2 0.01 0.36 -0.43 -0.04 2.97 2.87 1dw5A6 CYS 15 HB3 0.00 -0.13 -0.23 -0.04 2.97 2.58 1dw5A6 CYS 16 H 0.01 0.95 0.28 -0.55 8.50 9.19 1dw5A6 CYS 16 HA 0.02 0.08 0.35 -0.75 4.58 4.27 1dw5A6 CYS 16 HB2 0.01 0.16 -0.27 -0.04 2.97 2.82 1dw5A6 CYS 16 HB3 0.01 -0.15 -0.07 -0.04 2.97 2.72 1dw5A6 THR 17 H 0.01 -0.09 -0.47 -0.55 8.28 7.18 1dw5A6 THR 17 HA 0.01 0.28 0.88 -0.75 4.39 4.80 1dw5A6 THR 17 HB 0.00 0.04 0.12 -0.04 4.32 4.45 1dw5A6 THR 17 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1dw5A6 GLY 18 H 0.01 0.21 -0.30 -0.55 8.43 7.80 1dw5A6 GLY 18 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 1dw5A6 GLY 18 HA3 0.01 0.01 0.48 -0.51 4.01 4.01 1dw5A6 SER 19 H 0.00 0.17 0.05 -0.55 8.46 8.15 1dw5A6 SER 19 HA -0.00 0.09 0.84 -0.75 4.49 4.66 1dw5A6 SER 19 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 1dw5A6 SER 19 HB3 -0.01 0.16 0.10 -0.04 3.93 4.14 1dw5A6 CYS 20 H -0.05 0.19 0.09 -0.55 8.50 8.19 1dw5A6 CYS 20 HA -0.03 0.09 0.42 -0.75 4.58 4.31 1dw5A6 CYS 20 HB2 -0.06 0.20 -0.10 -0.04 2.97 2.96 1dw5A6 CYS 20 HB3 -0.04 0.35 -0.20 -0.04 2.97 3.04 1dw5A6 ARG 21 H -0.02 1.24 0.37 -0.55 8.46 9.50 1dw5A6 ARG 21 HA -0.01 0.13 0.92 -0.75 4.34 4.62 1dw5A6 ARG 21 HB2 -0.01 -0.04 -0.11 -0.04 1.90 1.70 1dw5A6 ARG 21 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.72 1dw5A6 ARG 21 HG2 -0.01 -0.02 0.13 -0.04 1.67 1.74 1dw5A6 ARG 21 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.58 1dw5A6 ARG 21 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1dw5A6 ARG 21 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 1dw5A6 SER 22 H -0.01 0.18 0.14 -0.55 8.46 8.23 1dw5A6 SER 22 HA -0.01 0.04 0.35 -0.75 4.49 4.11 1dw5A6 SER 22 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.85 1dw5A6 SER 22 HB3 -0.01 0.12 -0.04 -0.04 3.93 3.96 1dw5A6 GLY 23 H -0.02 -0.00 -0.88 -0.55 8.43 6.99 1dw5A6 GLY 23 HA2 -0.02 0.07 0.22 -0.51 4.01 3.77 1dw5A6 GLY 23 HA3 -0.01 0.13 0.64 -0.51 4.01 4.26 1dw5A6 LYS 24 H -0.01 0.39 -0.52 -0.55 8.42 7.72 1dw5A6 LYS 24 HA -0.01 -0.07 0.63 -0.75 4.32 4.12 1dw5A6 LYS 24 HB2 -0.01 0.13 0.02 -0.04 1.87 1.97 1dw5A6 LYS 24 HB3 -0.01 -0.36 0.01 -0.04 1.79 1.39 1dw5A6 LYS 24 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1dw5A6 LYS 24 HG3 -0.01 -0.01 -0.14 -0.04 1.46 1.26 1dw5A6 LYS 24 HD2 -0.01 0.07 0.03 -0.04 1.69 1.74 1dw5A6 LYS 24 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.66 1dw5A6 LYS 24 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1dw5A6 LYS 24 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1dw5A6 CYS 25 H -0.01 0.05 -0.23 -0.55 8.50 7.76 1dw5A6 CYS 25 HA -0.01 0.21 0.15 -0.75 4.58 4.17 1dw5A6 CYS 25 HB2 -0.01 -0.00 -0.12 -0.04 2.97 2.80 1dw5A6 CYS 25 HB3 -0.00 -0.05 -0.25 -0.04 2.97 2.63