============================================================================= 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 6.031 -7.128 2.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A1 CYS 1 HA 0.01 -0.01 0.21 -0.75 4.58 4.04 1dw5A1 CYS 1 HB2 0.01 -0.03 0.07 -0.04 2.97 2.99 1dw5A1 CYS 1 HB3 0.01 0.02 0.06 -0.04 2.97 3.02 1dw5A1 LYS 2 H 0.01 0.44 0.12 -0.55 8.42 8.44 1dw5A1 LYS 2 HA 0.01 0.21 0.77 -0.75 4.32 4.56 1dw5A1 LYS 2 HB2 0.01 -0.13 -0.16 -0.04 1.87 1.54 1dw5A1 LYS 2 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 1dw5A1 LYS 2 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 1dw5A1 LYS 2 HG3 0.00 0.05 -0.00 -0.04 1.46 1.47 1dw5A1 LYS 2 HD2 0.01 0.11 -0.39 -0.04 1.69 1.37 1dw5A1 LYS 2 HD3 0.01 0.03 -0.06 -0.04 1.68 1.61 1dw5A1 LYS 2 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1dw5A1 LYS 2 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 1dw5A1 GLY 3 H 0.00 0.20 0.19 -0.55 8.43 8.28 1dw5A1 GLY 3 HA2 0.01 0.10 0.86 -0.51 4.01 4.47 1dw5A1 GLY 3 HA3 0.00 0.10 0.33 -0.51 4.01 3.94 1dw5A1 LYS 4 H 0.01 0.14 0.13 -0.55 8.42 8.14 1dw5A1 LYS 4 HA 0.00 -0.14 0.34 -0.75 4.32 3.77 1dw5A1 LYS 4 HB2 0.00 0.03 0.16 -0.04 1.87 2.03 1dw5A1 LYS 4 HB3 0.00 0.07 -0.05 -0.04 1.79 1.78 1dw5A1 LYS 4 HG2 0.00 -0.11 0.13 -0.04 1.46 1.45 1dw5A1 LYS 4 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 1dw5A1 LYS 4 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1dw5A1 LYS 4 HD3 0.00 0.06 0.04 -0.04 1.68 1.75 1dw5A1 LYS 4 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1dw5A1 LYS 4 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1dw5A1 GLY 5 H 0.00 0.35 0.16 -0.55 8.43 8.39 1dw5A1 GLY 5 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 1dw5A1 GLY 5 HA3 0.00 0.11 0.39 -0.51 4.01 4.00 1dw5A1 ALA 6 H 0.00 0.04 -0.58 -0.55 8.40 7.31 1dw5A1 ALA 6 HA -0.00 0.12 0.54 -0.75 4.34 4.24 1dw5A1 ALA 6 HB3 0.00 -0.07 0.16 -0.04 1.41 1.47 1dw5A1 LYS 7 H -0.00 -0.09 -0.85 -0.55 8.42 6.93 1dw5A1 LYS 7 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 1dw5A1 LYS 7 HB2 -0.00 0.01 -0.42 -0.04 1.87 1.41 1dw5A1 LYS 7 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 1dw5A1 LYS 7 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.48 1dw5A1 LYS 7 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 1dw5A1 LYS 7 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1dw5A1 LYS 7 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1dw5A1 LYS 7 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 1dw5A1 LYS 7 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1dw5A1 CYS 8 H -0.01 0.49 0.30 -0.55 8.50 8.73 1dw5A1 CYS 8 HA -0.02 0.07 0.28 -0.75 4.58 4.15 1dw5A1 CYS 8 HB2 -0.04 -0.19 0.03 -0.04 2.97 2.73 1dw5A1 CYS 8 HB3 -0.02 0.24 -0.34 -0.04 2.97 2.81 1dw5A1 SER 9 H -0.05 -0.03 -0.07 -0.55 8.46 7.76 1dw5A1 SER 9 HA -0.03 0.26 0.79 -0.75 4.49 4.76 1dw5A1 SER 9 HB2 -0.04 0.03 -0.20 -0.04 3.95 3.70 1dw5A1 SER 9 HB3 -0.06 0.01 -0.03 -0.04 3.93 3.81 1dw5A1 ARG 10 H -0.05 0.25 0.03 -0.55 8.46 8.13 1dw5A1 ARG 10 HA -0.06 0.11 0.94 -0.75 4.34 4.57 1dw5A1 ARG 10 HB2 -0.03 0.01 0.00 -0.04 1.90 1.84 1dw5A1 ARG 10 HB3 -0.04 0.04 0.20 -0.04 1.80 1.95 1dw5A1 ARG 10 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 1dw5A1 ARG 10 HG3 -0.04 0.03 -0.23 -0.04 1.67 1.39 1dw5A1 ARG 10 HD2 -0.03 -0.04 0.08 -0.04 3.22 3.19 1dw5A1 ARG 10 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1dw5A1 LEU 11 H -0.14 0.09 0.04 -0.55 8.37 7.81 1dw5A1 LEU 11 HA -0.46 -0.06 0.36 -0.75 4.35 3.43 1dw5A1 LEU 11 HB2 -0.09 0.00 -0.38 -0.04 1.64 1.13 1dw5A1 LEU 11 HB3 -0.15 0.08 0.46 -0.04 1.64 1.99 1dw5A1 LEU 11 HG -0.20 -0.07 0.03 -0.04 1.64 1.35 1dw5A1 LEU 11 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1dw5A1 LEU 11 HD23 0.11 0.01 -0.00 -0.04 0.89 0.97 1dw5A1 MET 12 H -0.49 -0.16 0.10 -0.55 8.47 7.38 1dw5A1 MET 12 HA -0.23 0.33 0.84 -0.75 4.52 4.70 1dw5A1 MET 12 HB2 -0.13 -0.18 -0.03 -0.04 2.15 1.77 1dw5A1 MET 12 HB3 -0.08 0.09 -0.13 -0.04 2.03 1.87 1dw5A1 MET 12 HG2 -0.12 -0.01 -0.52 -0.04 2.63 1.94 1dw5A1 MET 12 HG3 -0.07 -0.04 -0.15 -0.04 2.56 2.27 1dw5A1 MET 12 HE3 -0.04 0.00 -0.07 -0.04 2.10 1.95 1dw5A1 TYR 13 H -0.29 -0.19 0.15 -0.55 8.29 7.41 1dw5A1 TYR 13 HA 0.00 0.01 0.35 -0.75 4.56 4.17 1dw5A1 TYR 13 HB2 0.00 0.33 0.30 -0.04 3.06 3.66 1dw5A1 TYR 13 HB3 0.00 0.03 0.16 -0.04 2.98 3.13 1dw5A1 TYR 13 HD2 0.00 0.07 -0.07 -0.04 7.15 7.11 1dw5A1 TYR 13 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 1dw5A1 ASP 14 H 0.03 -0.18 0.01 -0.55 8.40 7.72 1dw5A1 ASP 14 HA 0.05 0.33 0.84 -0.75 4.63 5.09 1dw5A1 ASP 14 HB2 0.01 -0.01 -0.13 -0.04 2.71 2.54 1dw5A1 ASP 14 HB3 0.02 0.10 -0.02 -0.04 2.70 2.76 1dw5A1 CYS 15 H 0.04 -0.22 -0.00 -0.55 8.50 7.77 1dw5A1 CYS 15 HA 0.02 0.05 0.22 -0.75 4.58 4.11 1dw5A1 CYS 15 HB2 0.04 0.36 -0.20 -0.04 2.97 3.13 1dw5A1 CYS 15 HB3 0.02 -0.05 -0.30 -0.04 2.97 2.60 1dw5A1 CYS 16 H 0.01 0.99 0.34 -0.55 8.50 9.30 1dw5A1 CYS 16 HA 0.02 0.08 0.39 -0.75 4.58 4.31 1dw5A1 CYS 16 HB2 0.01 0.17 -0.06 -0.04 2.97 3.05 1dw5A1 CYS 16 HB3 0.01 -0.12 -0.01 -0.04 2.97 2.81 1dw5A1 THR 17 H 0.02 -0.04 -0.53 -0.55 8.28 7.18 1dw5A1 THR 17 HA 0.01 0.17 0.57 -0.75 4.39 4.39 1dw5A1 THR 17 HB 0.01 0.13 -0.15 -0.04 4.32 4.27 1dw5A1 THR 17 HG23 0.01 -0.03 0.05 -0.04 1.22 1.20 1dw5A1 GLY 18 H 0.03 0.39 -0.01 -0.55 8.43 8.29 1dw5A1 GLY 18 HA2 0.03 0.05 0.26 -0.51 4.01 3.83 1dw5A1 GLY 18 HA3 0.02 0.11 0.68 -0.51 4.01 4.31 1dw5A1 SER 19 H 0.03 0.17 0.10 -0.55 8.46 8.21 1dw5A1 SER 19 HA 0.07 0.14 0.89 -0.75 4.49 4.85 1dw5A1 SER 19 HB2 0.04 0.10 0.02 -0.04 3.95 4.07 1dw5A1 SER 19 HB3 0.08 -0.12 0.20 -0.04 3.93 4.05 1dw5A1 CYS 20 H -0.01 0.06 0.16 -0.55 8.50 8.16 1dw5A1 CYS 20 HA -0.01 0.26 0.57 -0.75 4.58 4.65 1dw5A1 CYS 20 HB2 -0.06 -0.23 0.26 -0.04 2.97 2.90 1dw5A1 CYS 20 HB3 -0.03 0.11 0.01 -0.04 2.97 3.02 1dw5A1 ARG 21 H -0.00 0.73 0.28 -0.55 8.46 8.91 1dw5A1 ARG 21 HA -0.00 0.11 0.95 -0.75 4.34 4.64 1dw5A1 ARG 21 HB2 0.00 -0.04 -0.06 -0.04 1.90 1.76 1dw5A1 ARG 21 HB3 0.00 0.14 0.10 -0.04 1.80 1.99 1dw5A1 ARG 21 HG2 0.00 0.01 -0.23 -0.04 1.67 1.42 1dw5A1 ARG 21 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 1dw5A1 ARG 21 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1dw5A1 ARG 21 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 1dw5A1 SER 22 H -0.00 0.20 0.11 -0.55 8.46 8.22 1dw5A1 SER 22 HA -0.01 0.05 0.32 -0.75 4.49 4.10 1dw5A1 SER 22 HB2 -0.00 0.07 0.30 -0.04 3.95 4.27 1dw5A1 SER 22 HB3 -0.00 0.01 0.14 -0.04 3.93 4.03 1dw5A1 GLY 23 H -0.01 0.08 -0.34 -0.55 8.43 7.61 1dw5A1 GLY 23 HA2 -0.02 0.02 0.12 -0.51 4.01 3.63 1dw5A1 GLY 23 HA3 -0.01 0.15 0.48 -0.51 4.01 4.12 1dw5A1 LYS 24 H -0.01 0.31 -0.95 -0.55 8.42 7.22 1dw5A1 LYS 24 HA -0.01 0.00 0.69 -0.75 4.32 4.25 1dw5A1 LYS 24 HB2 -0.00 0.19 -0.00 -0.04 1.87 2.02 1dw5A1 LYS 24 HB3 -0.00 -0.35 0.06 -0.04 1.79 1.44 1dw5A1 LYS 24 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.29 1dw5A1 LYS 24 HG3 -0.01 0.15 -0.28 -0.04 1.46 1.28 1dw5A1 LYS 24 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1dw5A1 LYS 24 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1dw5A1 LYS 24 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 1dw5A1 LYS 24 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 1dw5A1 CYS 25 H -0.00 0.01 -0.19 -0.55 8.50 7.77 1dw5A1 CYS 25 HA -0.00 0.16 0.16 -0.75 4.58 4.15 1dw5A1 CYS 25 HB2 0.00 -0.06 -0.07 -0.04 2.97 2.80 1dw5A1 CYS 25 HB3 0.00 -0.02 -0.23 -0.04 2.97 2.69