============================================================================= 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 6.262 -7.544 1.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dw5A19 CYS 1 HA 0.02 0.01 0.20 -0.75 4.58 4.06 1dw5A19 CYS 1 HB2 0.02 -0.07 0.07 -0.04 2.97 2.94 1dw5A19 CYS 1 HB3 0.02 0.03 0.04 -0.04 2.97 3.02 1dw5A19 LYS 2 H 0.02 0.63 0.25 -0.55 8.42 8.76 1dw5A19 LYS 2 HA 0.01 0.25 0.92 -0.75 4.32 4.74 1dw5A19 LYS 2 HB2 0.01 -0.08 -0.19 -0.04 1.87 1.57 1dw5A19 LYS 2 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1dw5A19 LYS 2 HG2 0.01 0.14 -0.16 -0.04 1.46 1.40 1dw5A19 LYS 2 HG3 0.00 -0.05 -0.08 -0.04 1.46 1.29 1dw5A19 LYS 2 HD2 0.00 -0.01 0.11 -0.04 1.69 1.75 1dw5A19 LYS 2 HD3 0.00 0.00 0.07 -0.04 1.68 1.71 1dw5A19 LYS 2 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1dw5A19 LYS 2 HE3 -0.00 0.21 0.07 -0.04 2.99 3.23 1dw5A19 GLY 3 H 0.01 0.21 0.18 -0.55 8.43 8.28 1dw5A19 GLY 3 HA2 0.01 0.09 0.87 -0.51 4.01 4.48 1dw5A19 GLY 3 HA3 0.01 0.12 0.33 -0.51 4.01 3.95 1dw5A19 LYS 4 H 0.01 0.14 0.12 -0.55 8.42 8.13 1dw5A19 LYS 4 HA 0.01 -0.19 0.34 -0.75 4.32 3.72 1dw5A19 LYS 4 HB2 0.01 0.11 0.08 -0.04 1.87 2.03 1dw5A19 LYS 4 HB3 0.01 -0.00 0.11 -0.04 1.79 1.86 1dw5A19 LYS 4 HG2 0.00 -0.05 -0.06 -0.04 1.46 1.32 1dw5A19 LYS 4 HG3 0.00 0.06 -0.26 -0.04 1.46 1.22 1dw5A19 LYS 4 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1dw5A19 LYS 4 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1dw5A19 LYS 4 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1dw5A19 LYS 4 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1dw5A19 GLY 5 H 0.00 0.54 0.09 -0.55 8.43 8.52 1dw5A19 GLY 5 HA2 0.00 0.02 0.38 -0.51 4.01 3.91 1dw5A19 GLY 5 HA3 0.00 0.15 0.49 -0.51 4.01 4.15 1dw5A19 ALA 6 H 0.00 0.33 -0.72 -0.55 8.40 7.47 1dw5A19 ALA 6 HA 0.00 0.10 0.50 -0.75 4.34 4.20 1dw5A19 ALA 6 HB3 0.00 -0.00 0.18 -0.04 1.41 1.55 1dw5A19 LYS 7 H 0.00 0.25 -0.81 -0.55 8.42 7.31 1dw5A19 LYS 7 HA -0.00 -0.00 0.32 -0.75 4.32 3.88 1dw5A19 LYS 7 HB2 -0.00 -0.02 -0.39 -0.04 1.87 1.43 1dw5A19 LYS 7 HB3 -0.00 0.05 0.01 -0.04 1.79 1.81 1dw5A19 LYS 7 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 1dw5A19 LYS 7 HG3 -0.00 0.00 0.00 -0.04 1.46 1.42 1dw5A19 LYS 7 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1dw5A19 LYS 7 HD3 -0.01 0.03 0.03 -0.04 1.68 1.70 1dw5A19 LYS 7 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1dw5A19 LYS 7 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1dw5A19 CYS 8 H -0.01 0.43 0.33 -0.55 8.50 8.70 1dw5A19 CYS 8 HA -0.01 0.04 0.31 -0.75 4.58 4.17 1dw5A19 CYS 8 HB2 -0.01 -0.22 -0.01 -0.04 2.97 2.69 1dw5A19 CYS 8 HB3 -0.00 0.15 -0.49 -0.04 2.97 2.59 1dw5A19 SER 9 H -0.03 -0.01 -0.00 -0.55 8.46 7.87 1dw5A19 SER 9 HA -0.02 0.27 0.87 -0.75 4.49 4.86 1dw5A19 SER 9 HB2 -0.05 -0.05 0.13 -0.04 3.95 3.94 1dw5A19 SER 9 HB3 -0.04 -0.04 0.13 -0.04 3.93 3.94 1dw5A19 ARG 10 H -0.06 0.07 -0.01 -0.55 8.46 7.90 1dw5A19 ARG 10 HA -0.02 0.27 0.87 -0.75 4.34 4.70 1dw5A19 ARG 10 HB2 -0.05 -0.08 0.16 -0.04 1.90 1.89 1dw5A19 ARG 10 HB3 -0.02 0.07 0.11 -0.04 1.80 1.91 1dw5A19 ARG 10 HG2 -0.03 -0.10 -0.32 -0.04 1.67 1.18 1dw5A19 ARG 10 HG3 -0.02 0.04 -0.06 -0.04 1.67 1.59 1dw5A19 ARG 10 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1dw5A19 ARG 10 HD3 -0.02 0.24 -0.34 -0.04 3.22 3.07 1dw5A19 LEU 11 H -0.08 0.21 0.07 -0.55 8.37 8.02 1dw5A19 LEU 11 HA -0.08 0.11 0.77 -0.75 4.35 4.39 1dw5A19 LEU 11 HB2 -0.05 -0.00 0.19 -0.04 1.64 1.74 1dw5A19 LEU 11 HB3 -0.10 0.07 0.20 -0.04 1.64 1.77 1dw5A19 LEU 11 HG 0.12 0.00 0.01 -0.04 1.64 1.74 1dw5A19 LEU 11 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1dw5A19 LEU 11 HD23 0.22 0.02 0.02 -0.04 0.89 1.10 1dw5A19 MET 12 H -0.23 0.22 -0.16 -0.55 8.47 7.76 1dw5A19 MET 12 HA -0.46 0.25 0.74 -0.75 4.52 4.30 1dw5A19 MET 12 HB2 -0.12 -0.13 0.04 -0.04 2.15 1.90 1dw5A19 MET 12 HB3 -0.12 0.12 -0.05 -0.04 2.03 1.94 1dw5A19 MET 12 HG2 -0.15 -0.18 -0.22 -0.04 2.63 2.04 1dw5A19 MET 12 HG3 -0.08 -0.00 -0.03 -0.04 2.56 2.41 1dw5A19 MET 12 HE3 -0.07 -0.01 -0.04 -0.04 2.10 1.95 1dw5A19 TYR 13 H -0.11 -0.07 0.10 -0.55 8.29 7.66 1dw5A19 TYR 13 HA 0.00 0.02 0.32 -0.75 4.56 4.15 1dw5A19 TYR 13 HB2 0.00 0.25 0.42 -0.04 3.06 3.68 1dw5A19 TYR 13 HB3 0.00 0.01 0.16 -0.04 2.98 3.11 1dw5A19 TYR 13 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.05 1dw5A19 TYR 13 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.73 1dw5A19 ASP 14 H 0.03 -0.13 -0.00 -0.55 8.40 7.75 1dw5A19 ASP 14 HA 0.04 0.30 0.67 -0.75 4.63 4.89 1dw5A19 ASP 14 HB2 0.01 -0.04 -0.07 -0.04 2.71 2.56 1dw5A19 ASP 14 HB3 0.01 0.09 0.00 -0.04 2.70 2.76 1dw5A19 CYS 15 H 0.05 -0.13 -0.07 -0.55 8.50 7.80 1dw5A19 CYS 15 HA 0.02 0.05 0.23 -0.75 4.58 4.13 1dw5A19 CYS 15 HB2 0.04 0.42 -0.23 -0.04 2.97 3.15 1dw5A19 CYS 15 HB3 0.02 -0.10 -0.23 -0.04 2.97 2.62 1dw5A19 CYS 16 H 0.02 0.89 0.37 -0.55 8.50 9.23 1dw5A19 CYS 16 HA 0.02 0.12 0.44 -0.75 4.58 4.41 1dw5A19 CYS 16 HB2 0.01 0.16 0.02 -0.04 2.97 3.12 1dw5A19 CYS 16 HB3 0.01 -0.11 0.01 -0.04 2.97 2.84 1dw5A19 THR 17 H 0.01 -0.06 -0.24 -0.55 8.28 7.45 1dw5A19 THR 17 HA 0.01 0.22 0.60 -0.75 4.39 4.47 1dw5A19 THR 17 HB 0.00 0.03 0.14 -0.04 4.32 4.46 1dw5A19 THR 17 HG23 0.01 0.09 -0.37 -0.04 1.22 0.91 1dw5A19 GLY 18 H 0.02 0.26 -0.19 -0.55 8.43 7.98 1dw5A19 GLY 18 HA2 0.01 0.17 0.44 -0.51 4.01 4.12 1dw5A19 GLY 18 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 1dw5A19 SER 19 H 0.02 0.25 0.15 -0.55 8.46 8.34 1dw5A19 SER 19 HA 0.06 0.06 0.70 -0.75 4.49 4.56 1dw5A19 SER 19 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 1dw5A19 SER 19 HB3 0.06 0.10 -0.04 -0.04 3.93 4.00 1dw5A19 CYS 20 H 0.04 0.10 0.13 -0.55 8.50 8.22 1dw5A19 CYS 20 HA 0.01 0.23 0.30 -0.75 4.58 4.36 1dw5A19 CYS 20 HB2 0.01 0.04 0.14 -0.04 2.97 3.12 1dw5A19 CYS 20 HB3 0.00 0.00 -0.15 -0.04 2.97 2.78 1dw5A19 ARG 21 H 0.01 1.08 0.32 -0.55 8.46 9.31 1dw5A19 ARG 21 HA 0.01 0.16 0.97 -0.75 4.34 4.73 1dw5A19 ARG 21 HB2 0.01 0.04 -0.01 -0.04 1.90 1.90 1dw5A19 ARG 21 HB3 0.01 0.00 0.18 -0.04 1.80 1.94 1dw5A19 ARG 21 HG2 0.00 -0.01 -0.15 -0.04 1.67 1.47 1dw5A19 ARG 21 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 1dw5A19 ARG 21 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 1dw5A19 ARG 21 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1dw5A19 SER 22 H 0.00 0.25 0.03 -0.55 8.46 8.20 1dw5A19 SER 22 HA 0.00 0.04 0.33 -0.75 4.49 4.11 1dw5A19 SER 22 HB2 0.00 0.08 0.21 -0.04 3.95 4.21 1dw5A19 SER 22 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 1dw5A19 GLY 23 H 0.00 -0.02 -0.84 -0.55 8.43 7.02 1dw5A19 GLY 23 HA2 -0.01 0.12 0.26 -0.51 4.01 3.87 1dw5A19 GLY 23 HA3 -0.00 0.19 0.77 -0.51 4.01 4.46 1dw5A19 LYS 24 H 0.00 0.37 -0.11 -0.55 8.42 8.12 1dw5A19 LYS 24 HA -0.00 -0.00 0.58 -0.75 4.32 4.14 1dw5A19 LYS 24 HB2 0.00 0.11 -0.02 -0.04 1.87 1.93 1dw5A19 LYS 24 HB3 0.00 -0.23 0.01 -0.04 1.79 1.53 1dw5A19 LYS 24 HG2 -0.00 -0.06 -0.20 -0.04 1.46 1.16 1dw5A19 LYS 24 HG3 0.00 0.12 0.03 -0.04 1.46 1.57 1dw5A19 LYS 24 HD2 0.00 0.06 0.08 -0.04 1.69 1.79 1dw5A19 LYS 24 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1dw5A19 LYS 24 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1dw5A19 LYS 24 HE3 0.00 0.02 0.02 -0.04 2.99 2.98 1dw5A19 CYS 25 H 0.00 0.16 -0.32 -0.55 8.50 7.79 1dw5A19 CYS 25 HA 0.01 0.10 -0.03 -0.75 4.58 3.90 1dw5A19 CYS 25 HB2 0.01 0.18 -0.14 -0.04 2.97 2.98 1dw5A19 CYS 25 HB3 0.01 -0.07 -0.34 -0.04 2.97 2.53