============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 9 1.000 -2.476 10.162 17.445 -99.200 -91.000 TYR 26 0.840 3.781 7.358 32.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da9A1 ALA 7 HA 0.00 -0.00 0.15 -0.75 4.34 3.74 3da9A1 ALA 7 HB3 0.00 -0.05 0.09 -0.04 1.41 1.41 3da9A1 ASP 8 H 0.01 0.08 0.08 -0.55 8.40 8.02 3da9A1 ASP 8 HA 0.01 0.28 0.76 -0.75 4.63 4.92 3da9A1 ASP 8 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 3da9A1 ASP 8 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 3da9A1 CYS 9 H 0.01 0.11 -0.30 -0.55 8.50 7.77 3da9A1 CYS 9 HA 0.01 -0.02 0.32 -0.75 4.58 4.14 3da9A1 CYS 9 HB2 0.01 -0.01 0.06 -0.04 2.97 2.98 3da9A1 CYS 9 HB3 0.01 -0.01 0.07 -0.04 2.97 3.00 3da9A1 GLY 10 H 0.01 0.10 0.16 -0.55 8.43 8.16 3da9A1 GLY 10 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 3da9A1 GLY 10 HA3 0.01 0.11 0.17 -0.51 4.01 3.80 3da9A1 LEU 11 H 0.02 0.39 -0.37 -0.55 8.37 7.86 3da9A1 LEU 11 HA 0.04 0.08 0.95 -0.75 4.35 4.67 3da9A1 LEU 11 HB2 0.02 0.11 0.08 -0.04 1.64 1.82 3da9A1 LEU 11 HB3 0.03 -0.08 -0.04 -0.04 1.64 1.51 3da9A1 LEU 11 HG 0.02 0.16 -0.26 -0.04 1.64 1.51 3da9A1 LEU 11 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 3da9A1 LEU 11 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3da9A1 ARG 12 H 0.08 0.07 0.16 -0.55 8.46 8.22 3da9A1 ARG 12 HA 0.07 0.25 0.46 -0.75 4.34 4.36 3da9A1 ARG 12 HB2 0.25 -0.21 0.18 -0.04 1.90 2.07 3da9A1 ARG 12 HB3 0.20 0.02 0.04 -0.04 1.80 2.02 3da9A1 ARG 12 HG2 0.07 0.08 -0.05 -0.04 1.67 1.73 3da9A1 ARG 12 HG3 0.07 0.06 -0.02 -0.04 1.67 1.74 3da9A1 ARG 12 HD2 0.13 0.00 0.00 -0.04 3.22 3.31 3da9A1 ARG 12 HD3 0.00 0.06 0.00 -0.04 3.22 3.25 3da9A1 PRO 13 HA 0.00 0.11 0.39 -0.51 4.44 4.44 3da9A1 PRO 13 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 3da9A1 PRO 13 HB3 -0.01 0.08 0.08 -0.04 2.02 2.14 3da9A1 PRO 13 HG2 0.02 0.05 0.10 -0.04 2.03 2.15 3da9A1 PRO 13 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 3da9A1 PRO 13 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 3da9A1 PRO 13 HD3 0.04 0.32 0.32 -0.04 3.65 4.29 3da9A1 LEU 14 H 0.01 0.06 -0.29 -0.55 8.37 7.60 3da9A1 LEU 14 HA -0.20 0.24 0.52 -0.75 4.35 4.16 3da9A1 LEU 14 HB2 -0.19 -0.05 -0.00 -0.04 1.64 1.36 3da9A1 LEU 14 HB3 -0.50 0.04 0.09 -0.04 1.64 1.23 3da9A1 LEU 14 HG -0.06 -0.07 -0.07 -0.04 1.64 1.40 3da9A1 LEU 14 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.83 3da9A1 LEU 14 HD23 -0.10 0.04 -0.09 -0.04 0.89 0.69 3da9A1 PHE 15 H 0.06 0.22 -0.45 -0.55 8.34 7.63 3da9A1 PHE 15 HA 0.00 0.23 0.85 -0.75 4.62 4.95 3da9A1 PHE 15 HB2 0.01 -0.16 0.15 -0.04 3.15 3.10 3da9A1 PHE 15 HB3 0.01 0.16 0.12 -0.04 3.06 3.31 3da9A1 PHE 15 HD2 0.00 -0.04 -0.39 -0.04 7.28 6.81 3da9A1 PHE 15 HE2 0.00 0.03 -0.13 -0.04 7.38 7.24 3da9A1 PHE 15 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 3da9A1 GLU 16 H 0.18 0.01 0.23 -0.55 8.60 8.48 3da9A1 GLU 16 HA 0.08 0.09 0.33 -0.75 4.29 4.04 3da9A1 GLU 16 HB2 0.07 -0.21 0.24 -0.04 2.09 2.15 3da9A1 GLU 16 HB3 0.05 0.11 0.05 -0.04 1.99 2.15 3da9A1 GLU 16 HG2 0.04 0.12 0.13 -0.04 2.34 2.60 3da9A1 GLU 16 HG3 0.06 0.04 0.11 -0.04 2.34 2.51 3da9A1 LYS 17 H 0.04 0.41 -0.24 -0.55 8.42 8.08 3da9A1 LYS 17 HA 0.02 0.07 0.25 -0.75 4.32 3.91 3da9A1 LYS 17 HB2 0.00 0.16 0.04 -0.04 1.87 2.03 3da9A1 LYS 17 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 3da9A1 LYS 17 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 3da9A1 LYS 17 HG3 0.03 -0.06 -0.76 -0.04 1.46 0.63 3da9A1 LYS 17 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 3da9A1 LYS 17 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 3da9A1 LYS 17 HE2 0.02 0.10 -0.04 -0.04 2.99 3.03 3da9A1 LYS 17 HE3 0.02 -0.06 -0.13 -0.04 2.99 2.78 3da9A1 LYS 18 H -0.00 0.24 -0.47 -0.55 8.42 7.63 3da9A1 LYS 18 HA -0.01 0.17 0.80 -0.75 4.32 4.52 3da9A1 LYS 18 HB2 -0.07 0.02 -0.15 -0.04 1.87 1.63 3da9A1 LYS 18 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 3da9A1 LYS 18 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 3da9A1 LYS 18 HG3 -0.05 0.12 -0.09 -0.04 1.46 1.40 3da9A1 LYS 18 HD2 -0.12 -0.03 0.02 -0.04 1.69 1.52 3da9A1 LYS 18 HD3 -0.16 0.08 -0.07 -0.04 1.68 1.49 3da9A1 LYS 18 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.85 3da9A1 LYS 18 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.89 3da9A1 SER 19 H 0.02 0.39 -0.26 -0.55 8.46 8.07 3da9A1 SER 19 HA 0.04 -0.01 0.26 -0.75 4.49 4.03 3da9A1 SER 19 HB2 0.01 0.01 -0.07 -0.04 3.95 3.86 3da9A1 SER 19 HB3 0.01 0.09 0.15 -0.04 3.93 4.14 3da9A1 LEU 20 H 0.05 0.44 -0.15 -0.55 8.37 8.16 3da9A1 LEU 20 HA 0.06 0.16 0.82 -0.75 4.35 4.63 3da9A1 LEU 20 HB2 -0.08 0.05 0.08 -0.04 1.64 1.65 3da9A1 LEU 20 HB3 0.05 -0.01 0.02 -0.04 1.64 1.65 3da9A1 LEU 20 HG -0.04 0.10 -0.25 -0.04 1.64 1.41 3da9A1 LEU 20 HD13 -0.12 0.00 -0.00 -0.04 0.93 0.77 3da9A1 LEU 20 HD23 0.00 0.02 0.03 -0.04 0.89 0.91 3da9A1 GLU 21 H 0.12 0.23 0.11 -0.55 8.60 8.51 3da9A1 GLU 21 HA 0.12 0.07 0.82 -0.75 4.29 4.54 3da9A1 GLU 21 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 3da9A1 GLU 21 HB3 0.03 0.03 0.01 -0.04 1.99 2.01 3da9A1 GLU 21 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.25 3da9A1 GLU 21 HG3 0.05 0.05 -0.20 -0.04 2.34 2.21 3da9A1 ASP 22 H -0.15 0.07 0.14 -0.55 8.40 7.91 3da9A1 ASP 22 HA 0.01 0.25 0.77 -0.75 4.63 4.91 3da9A1 ASP 22 HB2 -0.36 -0.00 0.17 -0.04 2.71 2.47 3da9A1 ASP 22 HB3 -1.21 0.08 0.11 -0.04 2.70 1.64 3da9A1 LYS 23 H -0.04 0.17 0.15 -0.55 8.42 8.15 3da9A1 LYS 23 HA -0.00 0.16 0.22 -0.75 4.32 3.94 3da9A1 LYS 23 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 3da9A1 LYS 23 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 3da9A1 LYS 23 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 3da9A1 LYS 23 HG3 0.03 -0.02 0.09 -0.04 1.46 1.52 3da9A1 LYS 23 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 3da9A1 LYS 23 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 3da9A1 LYS 23 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 3da9A1 LYS 23 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 3da9A1 THR 24 H -0.07 -0.02 -0.27 -0.55 8.28 7.38 3da9A1 THR 24 HA -0.04 0.33 1.16 -0.75 4.39 5.09 3da9A1 THR 24 HB -0.04 0.02 0.13 -0.04 4.32 4.39 3da9A1 THR 24 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.98 3da9A1 GLU 25 H -0.08 0.20 -0.08 -0.55 8.60 8.10 3da9A1 GLU 25 HA -0.07 0.10 0.41 -0.75 4.29 3.99 3da9A1 GLU 25 HB2 -0.04 0.07 0.11 -0.04 2.09 2.18 3da9A1 GLU 25 HB3 -0.09 -0.03 0.13 -0.04 1.99 1.95 3da9A1 GLU 25 HG2 -0.06 0.12 0.11 -0.04 2.34 2.46 3da9A1 GLU 25 HG3 -0.03 0.07 -0.09 -0.04 2.34 2.25 3da9A1 ARG 26 H -0.04 0.16 -0.31 -0.55 8.46 7.72 3da9A1 ARG 26 HA -0.05 0.08 0.43 -0.75 4.34 4.04 3da9A1 ARG 26 HB2 -0.02 0.03 0.04 -0.04 1.90 1.90 3da9A1 ARG 26 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.75 3da9A1 ARG 26 HG2 -0.04 0.01 -0.19 -0.04 1.67 1.41 3da9A1 ARG 26 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 3da9A1 ARG 26 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 3da9A1 ARG 26 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 3da9A1 GLU 27 H -0.06 0.19 -0.27 -0.55 8.60 7.91 3da9A1 GLU 27 HA -0.08 0.05 0.42 -0.75 4.29 3.93 3da9A1 GLU 27 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.08 3da9A1 GLU 27 HB3 -0.07 0.19 0.12 -0.04 1.99 2.19 3da9A1 GLU 27 HG2 -0.08 0.02 -0.25 -0.04 2.34 1.99 3da9A1 GLU 27 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.26 3da9A1 LEU 28 H -0.13 0.23 -0.25 -0.55 8.37 7.67 3da9A1 LEU 28 HA -0.32 0.06 0.51 -0.75 4.35 3.84 3da9A1 LEU 28 HB2 -0.13 0.15 0.20 -0.04 1.64 1.82 3da9A1 LEU 28 HB3 -0.18 -0.00 0.04 -0.04 1.64 1.45 3da9A1 LEU 28 HG -0.07 0.01 0.07 -0.04 1.64 1.61 3da9A1 LEU 28 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3da9A1 LEU 28 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 3da9A1 LEU 29 H -0.21 0.40 0.00 -0.55 8.37 8.02 3da9A1 LEU 29 HA -0.25 0.02 0.37 -0.75 4.35 3.74 3da9A1 LEU 29 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.64 3da9A1 LEU 29 HB3 -0.07 0.06 0.18 -0.04 1.64 1.77 3da9A1 LEU 29 HG -0.01 0.05 -0.20 -0.04 1.64 1.43 3da9A1 LEU 29 HD13 0.09 -0.00 0.05 -0.04 0.93 1.02 3da9A1 LEU 29 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3da9A1 GLU 30 H -0.15 0.61 -0.16 -0.55 8.60 8.35 3da9A1 GLU 30 HA -0.06 0.03 0.32 -0.75 4.29 3.83 3da9A1 GLU 30 HB2 -0.09 0.05 0.09 -0.04 2.09 2.10 3da9A1 GLU 30 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.88 3da9A1 GLU 30 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 3da9A1 GLU 30 HG3 -0.06 0.06 0.02 -0.04 2.34 2.33 3da9A1 SER 31 H -0.29 0.38 -0.48 -0.55 8.46 7.52 3da9A1 SER 31 HA -0.05 0.03 0.54 -0.75 4.49 4.26 3da9A1 SER 31 HB2 -0.04 -0.11 0.13 -0.04 3.95 3.89 3da9A1 SER 31 HB3 -0.13 0.05 0.13 -0.04 3.93 3.93 3da9A1 TYR 32 H -0.15 0.51 -0.38 -0.55 8.29 7.72 3da9A1 TYR 32 HA -0.00 0.02 0.58 -0.75 4.56 4.40 3da9A1 TYR 32 HB2 -0.00 0.11 0.25 -0.04 3.06 3.38 3da9A1 TYR 32 HB3 -0.00 -0.08 0.11 -0.04 2.98 2.97 3da9A1 TYR 32 HD2 -0.01 -0.00 -0.12 -0.04 7.15 6.98 3da9A1 TYR 32 HE2 -0.01 -0.06 -0.08 -0.04 6.85 6.67 3da9A1 ILE 33 H 0.09 0.32 -0.02 -0.55 8.25 8.09 3da9A1 ILE 33 HA 0.04 0.19 0.08 -0.75 4.18 3.73 3da9A1 ILE 33 HB 0.02 -0.04 0.03 -0.04 1.89 1.86 3da9A1 ILE 33 HG12 0.04 0.16 0.09 -0.04 1.49 1.74 3da9A1 ILE 33 HG13 0.03 -0.05 0.07 -0.04 1.21 1.22 3da9A1 ILE 33 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 3da9A1 ILE 33 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87