============================================================================= 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 5.562 -7.821 1.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw4A12 CYS 1 HA 0.01 0.02 0.20 -0.75 4.58 4.06 1dw4A12 CYS 1 HB2 0.00 0.06 0.10 -0.04 2.97 3.09 1dw4A12 CYS 1 HB3 0.01 -0.02 0.07 -0.04 2.97 2.99 1dw4A12 LYS 2 H 0.01 0.59 0.19 -0.55 8.42 8.66 1dw4A12 LYS 2 HA 0.01 0.26 0.94 -0.75 4.32 4.77 1dw4A12 LYS 2 HB2 0.01 -0.14 -0.28 -0.04 1.87 1.43 1dw4A12 LYS 2 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 1dw4A12 LYS 2 HG2 0.01 0.09 -0.55 -0.04 1.46 0.98 1dw4A12 LYS 2 HG3 0.01 -0.04 -0.13 -0.04 1.46 1.26 1dw4A12 LYS 2 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1dw4A12 LYS 2 HD3 0.01 -0.02 0.10 -0.04 1.68 1.73 1dw4A12 LYS 2 HE2 0.01 0.15 -0.05 -0.04 2.99 3.06 1dw4A12 LYS 2 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1dw4A12 GLY 3 H 0.00 0.20 0.17 -0.55 8.43 8.26 1dw4A12 GLY 3 HA2 0.00 0.14 0.95 -0.51 4.01 4.58 1dw4A12 GLY 3 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1dw4A12 LYS 4 H 0.00 0.15 0.14 -0.55 8.42 8.16 1dw4A12 LYS 4 HA 0.00 -0.23 0.36 -0.75 4.32 3.70 1dw4A12 LYS 4 HB2 0.00 0.21 0.07 -0.04 1.87 2.10 1dw4A12 LYS 4 HB3 -0.00 -0.00 0.14 -0.04 1.79 1.89 1dw4A12 LYS 4 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 1dw4A12 LYS 4 HG3 0.00 0.04 -0.25 -0.04 1.46 1.21 1dw4A12 LYS 4 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 1dw4A12 LYS 4 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1dw4A12 LYS 4 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1dw4A12 LYS 4 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1dw4A12 GLY 5 H 0.00 0.30 -0.01 -0.55 8.43 8.18 1dw4A12 GLY 5 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 1dw4A12 GLY 5 HA3 0.00 0.21 0.66 -0.51 4.01 4.38 1dw4A12 ALA 6 H 0.01 0.39 -0.74 -0.55 8.40 7.51 1dw4A12 ALA 6 HA 0.01 0.11 0.55 -0.75 4.34 4.25 1dw4A12 ALA 6 HB3 0.01 0.06 0.16 -0.04 1.41 1.59 1dw4A12 LYS 7 H 0.01 0.53 0.19 -0.55 8.42 8.59 1dw4A12 LYS 7 HA 0.01 -0.06 0.57 -0.75 4.32 4.09 1dw4A12 LYS 7 HB2 0.01 0.10 0.14 -0.04 1.87 2.07 1dw4A12 LYS 7 HB3 0.01 0.01 0.18 -0.04 1.79 1.94 1dw4A12 LYS 7 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.27 1dw4A12 LYS 7 HG3 0.01 0.03 -0.14 -0.04 1.46 1.31 1dw4A12 LYS 7 HD2 0.00 0.04 0.10 -0.04 1.69 1.79 1dw4A12 LYS 7 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1dw4A12 LYS 7 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1dw4A12 LYS 7 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1dw4A12 CYS 8 H 0.01 0.64 0.35 -0.55 8.50 8.95 1dw4A12 CYS 8 HA 0.01 0.31 0.87 -0.75 4.58 5.03 1dw4A12 CYS 8 HB2 0.03 0.07 0.05 -0.04 2.97 3.08 1dw4A12 CYS 8 HB3 0.03 -0.03 -0.10 -0.04 2.97 2.82 1dw4A12 SER 9 H 0.01 0.14 -0.02 -0.55 8.46 8.05 1dw4A12 SER 9 HA 0.00 0.20 0.58 -0.75 4.49 4.52 1dw4A12 SER 9 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 1dw4A12 SER 9 HB3 -0.01 0.11 0.14 -0.04 3.93 4.13 1dw4A12 ARG 10 H 0.01 0.07 -0.87 -0.55 8.46 7.12 1dw4A12 ARG 10 HA 0.02 -0.16 0.25 -0.75 4.34 3.69 1dw4A12 ARG 10 HB2 0.00 0.21 -0.32 -0.04 1.90 1.75 1dw4A12 ARG 10 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 1dw4A12 ARG 10 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.54 1dw4A12 ARG 10 HG3 0.01 -0.09 -0.07 -0.04 1.67 1.48 1dw4A12 ARG 10 HD2 0.00 0.05 -0.16 -0.04 3.22 3.07 1dw4A12 ARG 10 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1dw4A12 LEU 11 H 0.05 -0.11 0.01 -0.55 8.37 7.77 1dw4A12 LEU 11 HA 0.07 -0.08 0.32 -0.75 4.35 3.91 1dw4A12 LEU 11 HB2 -0.01 0.03 -0.36 -0.04 1.64 1.26 1dw4A12 LEU 11 HB3 -0.07 0.12 0.44 -0.04 1.64 2.08 1dw4A12 LEU 11 HG -0.02 -0.10 0.03 -0.04 1.64 1.51 1dw4A12 LEU 11 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1dw4A12 LEU 11 HD23 -0.22 0.01 0.02 -0.04 0.89 0.67 1dw4A12 MET 12 H 0.09 -0.22 0.11 -0.55 8.47 7.90 1dw4A12 MET 12 HA -0.05 0.37 0.82 -0.75 4.52 4.90 1dw4A12 MET 12 HB2 0.04 -0.24 -0.00 -0.04 2.15 1.91 1dw4A12 MET 12 HB3 0.04 0.11 -0.09 -0.04 2.03 2.04 1dw4A12 MET 12 HG2 -0.01 0.18 -0.02 -0.04 2.63 2.74 1dw4A12 MET 12 HG3 -0.00 -0.03 -0.30 -0.04 2.56 2.19 1dw4A12 MET 12 HE3 -0.00 0.04 -0.02 -0.04 2.10 2.08 1dw4A12 TYR 13 H 0.33 -0.27 0.13 -0.55 8.29 7.93 1dw4A12 TYR 13 HA 0.00 0.01 0.34 -0.75 4.56 4.16 1dw4A12 TYR 13 HB2 0.00 0.29 -0.18 -0.04 3.06 3.12 1dw4A12 TYR 13 HB3 0.00 0.07 0.20 -0.04 2.98 3.21 1dw4A12 TYR 13 HD2 0.00 -0.13 0.01 -0.04 7.15 7.00 1dw4A12 TYR 13 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1dw4A12 ASP 14 H 0.10 -0.24 -0.10 -0.55 8.40 7.62 1dw4A12 ASP 14 HA 0.05 0.34 0.81 -0.75 4.63 5.08 1dw4A12 ASP 14 HB2 0.04 -0.15 -0.05 -0.04 2.71 2.51 1dw4A12 ASP 14 HB3 0.03 0.04 -0.09 -0.04 2.70 2.63 1dw4A12 CYS 15 H 0.04 -0.22 -0.09 -0.55 8.50 7.68 1dw4A12 CYS 15 HA 0.01 0.04 0.16 -0.75 4.58 4.04 1dw4A12 CYS 15 HB2 -0.01 0.13 -0.48 -0.04 2.97 2.56 1dw4A12 CYS 15 HB3 0.00 -0.00 -0.21 -0.04 2.97 2.72 1dw4A12 CYS 16 H 0.00 1.11 0.43 -0.55 8.50 9.49 1dw4A12 CYS 16 HA -0.00 0.07 0.37 -0.75 4.58 4.26 1dw4A12 CYS 16 HB2 -0.00 0.28 0.16 -0.04 2.97 3.36 1dw4A12 CYS 16 HB3 -0.01 -0.09 -0.03 -0.04 2.97 2.81 1dw4A12 THR 17 H -0.01 -0.02 -0.61 -0.55 8.28 7.09 1dw4A12 THR 17 HA -0.03 0.18 0.87 -0.75 4.39 4.66 1dw4A12 THR 17 HB -0.02 -0.01 -0.03 -0.04 4.32 4.21 1dw4A12 THR 17 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.11 1dw4A12 GLY 18 H -0.05 0.19 0.05 -0.55 8.43 8.07 1dw4A12 GLY 18 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 1dw4A12 GLY 18 HA3 -0.04 0.08 0.65 -0.51 4.01 4.20 1dw4A12 SER 19 H -0.03 0.20 0.15 -0.55 8.46 8.24 1dw4A12 SER 19 HA -0.03 0.12 0.71 -0.75 4.49 4.55 1dw4A12 SER 19 HB2 0.08 -0.25 0.21 -0.04 3.95 3.95 1dw4A12 SER 19 HB3 -0.17 0.12 -0.02 -0.04 3.93 3.81 1dw4A12 CYS 20 H 0.09 -0.05 0.16 -0.55 8.50 8.15 1dw4A12 CYS 20 HA 0.03 0.06 0.20 -0.75 4.58 4.12 1dw4A12 CYS 20 HB2 0.05 0.01 -0.00 -0.04 2.97 2.98 1dw4A12 CYS 20 HB3 0.03 0.07 -0.15 -0.04 2.97 2.88 1dw4A12 ARG 21 H 0.02 0.47 -0.13 -0.55 8.46 8.27 1dw4A12 ARG 21 HA 0.01 0.13 0.98 -0.75 4.34 4.71 1dw4A12 ARG 21 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1dw4A12 ARG 21 HB3 0.01 -0.01 0.24 -0.04 1.80 1.99 1dw4A12 ARG 21 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 1dw4A12 ARG 21 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1dw4A12 ARG 21 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1dw4A12 ARG 21 HD3 0.00 0.04 0.02 -0.04 3.22 3.24 1dw4A12 SER 22 H 0.01 0.23 0.07 -0.55 8.46 8.23 1dw4A12 SER 22 HA 0.01 0.05 0.32 -0.75 4.49 4.12 1dw4A12 SER 22 HB2 0.01 -0.03 -0.25 -0.04 3.95 3.64 1dw4A12 SER 22 HB3 0.01 0.06 0.20 -0.04 3.93 4.15 1dw4A12 GLY 23 H 0.02 -0.10 -0.90 -0.55 8.43 6.91 1dw4A12 GLY 23 HA2 0.01 -0.08 0.27 -0.51 4.01 3.70 1dw4A12 GLY 23 HA3 0.01 0.30 0.85 -0.51 4.01 4.66 1dw4A12 LYS 24 H 0.01 0.98 -0.09 -0.55 8.42 8.77 1dw4A12 LYS 24 HA 0.01 0.06 0.80 -0.75 4.32 4.43 1dw4A12 LYS 24 HB2 0.01 0.09 0.13 -0.04 1.87 2.05 1dw4A12 LYS 24 HB3 0.01 -0.08 0.02 -0.04 1.79 1.70 1dw4A12 LYS 24 HG2 0.00 0.02 -0.00 -0.04 1.46 1.45 1dw4A12 LYS 24 HG3 0.01 -0.08 -0.24 -0.04 1.46 1.11 1dw4A12 LYS 24 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1dw4A12 LYS 24 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1dw4A12 LYS 24 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1dw4A12 LYS 24 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1dw4A12 CYS 25 H 0.01 0.21 -0.43 -0.55 8.50 7.74 1dw4A12 CYS 25 HA 0.01 0.00 0.07 -0.75 4.58 3.91 1dw4A12 CYS 25 HB2 0.01 0.07 -0.12 -0.04 2.97 2.89 1dw4A12 CYS 25 HB3 0.01 0.02 -0.39 -0.04 2.97 2.56