============================================================================= 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 10 1.000 -38.230 -10.751 17.905 -99.200 -91.000 TYR 27 0.840 -31.977 -13.716 33.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3dA1 GLU 6 HA 0.00 -0.05 0.21 -0.75 4.29 3.70 1d3dA1 GLU 6 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1d3dA1 GLU 6 HB3 0.01 -0.09 -0.08 -0.04 1.99 1.78 1d3dA1 GLU 6 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 1d3dA1 GLU 6 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1d3dA1 ALA 7 H 0.00 0.09 0.09 -0.55 8.40 8.04 1d3dA1 ALA 7 HA 0.00 0.10 0.39 -0.75 4.34 4.08 1d3dA1 ALA 7 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 1d3dA1 ASP 8 H 0.01 0.03 -0.15 -0.55 8.40 7.74 1d3dA1 ASP 8 HA 0.01 0.31 0.93 -0.75 4.63 5.13 1d3dA1 ASP 8 HB2 0.01 0.01 0.16 -0.04 2.71 2.86 1d3dA1 ASP 8 HB3 0.01 0.01 -0.00 -0.04 2.70 2.67 1d3dA1 CYS 9 H 0.01 0.48 -0.53 -0.55 8.50 7.91 1d3dA1 CYS 9 HA 0.01 -0.06 0.35 -0.75 4.58 4.13 1d3dA1 CYS 9 HB2 0.01 -0.09 0.07 -0.04 2.97 2.92 1d3dA1 CYS 9 HB3 0.01 0.07 0.09 -0.04 2.97 3.10 1d3dA1 GLY 10 H 0.01 0.08 0.13 -0.55 8.43 8.10 1d3dA1 GLY 10 HA2 0.01 -0.05 0.32 -0.51 4.01 3.79 1d3dA1 GLY 10 HA3 0.01 0.11 0.30 -0.51 4.01 3.92 1d3dA1 LEU 11 H 0.02 0.41 -0.39 -0.55 8.37 7.87 1d3dA1 LEU 11 HA 0.04 0.07 0.86 -0.75 4.35 4.56 1d3dA1 LEU 11 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 1d3dA1 LEU 11 HB3 0.03 -0.08 -0.04 -0.04 1.64 1.51 1d3dA1 LEU 11 HG 0.02 0.18 -0.25 -0.04 1.64 1.55 1d3dA1 LEU 11 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 1d3dA1 LEU 11 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1d3dA1 ARG 12 H 0.07 0.10 0.11 -0.55 8.46 8.20 1d3dA1 ARG 12 HA 0.07 0.26 0.60 -0.75 4.34 4.52 1d3dA1 ARG 12 HB2 0.22 -0.19 0.18 -0.04 1.90 2.08 1d3dA1 ARG 12 HB3 0.21 0.00 0.03 -0.04 1.80 2.00 1d3dA1 ARG 12 HG2 0.06 0.07 -0.03 -0.04 1.67 1.73 1d3dA1 ARG 12 HG3 0.05 0.06 -0.05 -0.04 1.67 1.69 1d3dA1 ARG 12 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1d3dA1 ARG 12 HD3 -0.03 0.06 0.01 -0.04 3.22 3.22 1d3dA1 PRO 13 HA 0.01 0.11 0.36 -0.51 4.44 4.41 1d3dA1 PRO 13 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1d3dA1 PRO 13 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 1d3dA1 PRO 13 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1d3dA1 PRO 13 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 1d3dA1 PRO 13 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 1d3dA1 PRO 13 HD3 0.04 0.32 0.33 -0.04 3.65 4.30 1d3dA1 LEU 14 H 0.04 0.07 -0.20 -0.55 8.37 7.73 1d3dA1 LEU 14 HA -0.16 0.24 0.58 -0.75 4.35 4.26 1d3dA1 LEU 14 HB2 -0.17 -0.05 -0.01 -0.04 1.64 1.37 1d3dA1 LEU 14 HB3 -0.42 0.05 0.10 -0.04 1.64 1.33 1d3dA1 LEU 14 HG -0.03 -0.06 -0.02 -0.04 1.64 1.49 1d3dA1 LEU 14 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1d3dA1 LEU 14 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.70 1d3dA1 PHE 15 H 0.10 0.26 -0.45 -0.55 8.34 7.70 1d3dA1 PHE 15 HA 0.00 0.26 0.95 -0.75 4.62 5.08 1d3dA1 PHE 15 HB2 0.00 -0.16 0.15 -0.04 3.15 3.10 1d3dA1 PHE 15 HB3 0.00 0.14 0.12 -0.04 3.06 3.28 1d3dA1 PHE 15 HD2 0.00 -0.02 -0.35 -0.04 7.28 6.87 1d3dA1 PHE 15 HE2 0.00 0.03 -0.14 -0.04 7.38 7.23 1d3dA1 PHE 15 HZ 0.00 0.00 -0.05 -0.04 7.32 7.24 1d3dA1 GLU 16 H 0.19 0.02 0.22 -0.55 8.60 8.48 1d3dA1 GLU 16 HA 0.08 0.10 0.41 -0.75 4.29 4.13 1d3dA1 GLU 16 HB2 0.07 -0.19 0.23 -0.04 2.09 2.16 1d3dA1 GLU 16 HB3 0.05 0.11 0.02 -0.04 1.99 2.13 1d3dA1 GLU 16 HG2 0.04 0.12 0.13 -0.04 2.34 2.59 1d3dA1 GLU 16 HG3 0.06 0.04 0.10 -0.04 2.34 2.50 1d3dA1 LYS 17 H 0.05 0.37 -0.22 -0.55 8.42 8.07 1d3dA1 LYS 17 HA 0.02 0.07 0.35 -0.75 4.32 4.01 1d3dA1 LYS 17 HB2 0.00 0.24 0.02 -0.04 1.87 2.09 1d3dA1 LYS 17 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1d3dA1 LYS 17 HG2 0.03 -0.16 -0.31 -0.04 1.46 0.98 1d3dA1 LYS 17 HG3 0.03 -0.11 -0.59 -0.04 1.46 0.74 1d3dA1 LYS 17 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1d3dA1 LYS 17 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.56 1d3dA1 LYS 17 HE2 0.02 0.25 -0.07 -0.04 2.99 3.15 1d3dA1 LYS 17 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 1d3dA1 LYS 18 H 0.00 0.23 -0.51 -0.55 8.42 7.59 1d3dA1 LYS 18 HA -0.01 0.15 0.73 -0.75 4.32 4.43 1d3dA1 LYS 18 HB2 -0.07 0.04 -0.14 -0.04 1.87 1.66 1d3dA1 LYS 18 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 1d3dA1 LYS 18 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 1d3dA1 LYS 18 HG3 -0.05 0.15 -0.08 -0.04 1.46 1.43 1d3dA1 LYS 18 HD2 -0.13 0.03 -0.01 -0.04 1.69 1.54 1d3dA1 LYS 18 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1d3dA1 LYS 18 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1d3dA1 LYS 18 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 1d3dA1 SER 19 H 0.02 0.26 -0.29 -0.55 8.46 7.90 1d3dA1 SER 19 HA 0.03 0.00 0.30 -0.75 4.49 4.08 1d3dA1 SER 19 HB2 0.01 -0.00 -0.13 -0.04 3.95 3.79 1d3dA1 SER 19 HB3 0.01 0.18 0.12 -0.04 3.93 4.19 1d3dA1 LEU 20 H 0.04 0.55 -0.03 -0.55 8.37 8.39 1d3dA1 LEU 20 HA 0.04 0.15 0.81 -0.75 4.35 4.60 1d3dA1 LEU 20 HB2 -0.09 0.03 0.09 -0.04 1.64 1.63 1d3dA1 LEU 20 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 1d3dA1 LEU 20 HG -0.04 0.12 -0.30 -0.04 1.64 1.38 1d3dA1 LEU 20 HD13 -0.14 0.00 -0.01 -0.04 0.93 0.75 1d3dA1 LEU 20 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1d3dA1 GLU 21 H 0.10 0.20 0.12 -0.55 8.60 8.47 1d3dA1 GLU 21 HA 0.15 0.11 0.89 -0.75 4.29 4.69 1d3dA1 GLU 21 HB2 0.06 0.03 0.04 -0.04 2.09 2.17 1d3dA1 GLU 21 HB3 0.03 -0.05 0.04 -0.04 1.99 1.98 1d3dA1 GLU 21 HG2 0.05 0.02 -0.15 -0.04 2.34 2.21 1d3dA1 GLU 21 HG3 0.05 0.04 -0.13 -0.04 2.34 2.26 1d3dA1 ASP 22 H -0.07 0.05 0.16 -0.55 8.40 7.99 1d3dA1 ASP 22 HA 0.13 0.23 0.63 -0.75 4.63 4.87 1d3dA1 ASP 22 HB2 -0.32 -0.00 0.17 -0.04 2.71 2.52 1d3dA1 ASP 22 HB3 -1.09 0.07 0.09 -0.04 2.70 1.73 1d3dA1 LYS 23 H -0.00 0.16 0.16 -0.55 8.42 8.19 1d3dA1 LYS 23 HA 0.01 0.15 0.39 -0.75 4.32 4.12 1d3dA1 LYS 23 HB2 0.02 0.00 0.18 -0.04 1.87 2.03 1d3dA1 LYS 23 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 1d3dA1 LYS 23 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 1d3dA1 LYS 23 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 1d3dA1 LYS 23 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1d3dA1 LYS 23 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1d3dA1 LYS 23 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1d3dA1 LYS 23 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1d3dA1 THR 24 H -0.06 0.01 -0.21 -0.55 8.28 7.47 1d3dA1 THR 24 HA -0.03 0.34 1.14 -0.75 4.39 5.09 1d3dA1 THR 24 HB -0.04 0.01 0.15 -0.04 4.32 4.40 1d3dA1 THR 24 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.00 1d3dA1 GLU 25 H -0.06 0.23 -0.09 -0.55 8.60 8.13 1d3dA1 GLU 25 HA -0.06 0.09 0.42 -0.75 4.29 3.99 1d3dA1 GLU 25 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 1d3dA1 GLU 25 HB3 -0.09 -0.04 0.13 -0.04 1.99 1.96 1d3dA1 GLU 25 HG2 -0.04 0.15 0.09 -0.04 2.34 2.50 1d3dA1 GLU 25 HG3 -0.02 0.08 -0.13 -0.04 2.34 2.22 1d3dA1 ARG 26 H -0.04 0.17 -0.35 -0.55 8.46 7.70 1d3dA1 ARG 26 HA -0.05 0.07 0.35 -0.75 4.34 3.96 1d3dA1 ARG 26 HB2 -0.02 0.02 0.02 -0.04 1.90 1.88 1d3dA1 ARG 26 HB3 -0.03 0.07 -0.12 -0.04 1.80 1.67 1d3dA1 ARG 26 HG2 -0.02 0.04 -0.02 -0.04 1.67 1.63 1d3dA1 ARG 26 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 1d3dA1 ARG 26 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1d3dA1 ARG 26 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 1d3dA1 GLU 27 H -0.06 0.32 -0.39 -0.55 8.60 7.92 1d3dA1 GLU 27 HA -0.07 0.07 0.38 -0.75 4.29 3.90 1d3dA1 GLU 27 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.10 1d3dA1 GLU 27 HB3 -0.06 0.05 0.08 -0.04 1.99 2.01 1d3dA1 GLU 27 HG2 -0.06 0.01 -0.07 -0.04 2.34 2.18 1d3dA1 GLU 27 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.28 1d3dA1 LEU 28 H -0.12 0.21 -0.17 -0.55 8.37 7.75 1d3dA1 LEU 28 HA -0.26 0.07 0.45 -0.75 4.35 3.86 1d3dA1 LEU 28 HB2 -0.14 0.04 0.18 -0.04 1.64 1.68 1d3dA1 LEU 28 HB3 -0.12 0.01 0.04 -0.04 1.64 1.52 1d3dA1 LEU 28 HG -0.07 -0.01 0.10 -0.04 1.64 1.63 1d3dA1 LEU 28 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1d3dA1 LEU 28 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1d3dA1 LEU 29 H -0.22 0.39 0.01 -0.55 8.37 8.00 1d3dA1 LEU 29 HA -0.43 0.03 0.36 -0.75 4.35 3.56 1d3dA1 LEU 29 HB2 -0.09 0.02 0.13 -0.04 1.64 1.66 1d3dA1 LEU 29 HB3 -0.04 0.03 0.01 -0.04 1.64 1.59 1d3dA1 LEU 29 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 1d3dA1 LEU 29 HD13 0.14 0.00 0.02 -0.04 0.93 1.05 1d3dA1 LEU 29 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1d3dA1 GLU 30 H -0.16 0.54 -0.28 -0.55 8.60 8.16 1d3dA1 GLU 30 HA -0.07 0.03 0.37 -0.75 4.29 3.87 1d3dA1 GLU 30 HB2 -0.09 0.08 0.07 -0.04 2.09 2.12 1d3dA1 GLU 30 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.88 1d3dA1 GLU 30 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 1d3dA1 GLU 30 HG3 -0.06 0.13 0.07 -0.04 2.34 2.45 1d3dA1 SER 31 H -0.32 0.45 -0.49 -0.55 8.46 7.56 1d3dA1 SER 31 HA -0.05 0.06 0.62 -0.75 4.49 4.37 1d3dA1 SER 31 HB2 -0.03 -0.11 0.14 -0.04 3.95 3.91 1d3dA1 SER 31 HB3 -0.12 0.07 0.14 -0.04 3.93 3.97 1d3dA1 TYR 32 H -0.22 0.41 -0.29 -0.55 8.29 7.64 1d3dA1 TYR 32 HA -0.00 0.06 0.64 -0.75 4.56 4.51 1d3dA1 TYR 32 HB2 -0.00 0.08 0.25 -0.04 3.06 3.35 1d3dA1 TYR 32 HB3 -0.00 -0.04 0.08 -0.04 2.98 2.97 1d3dA1 TYR 32 HD2 -0.00 0.01 -0.10 -0.04 7.15 7.01 1d3dA1 TYR 32 HE2 -0.01 -0.05 -0.07 -0.04 6.85 6.68 1d3dA1 ILE 33 H 0.09 0.30 0.03 -0.55 8.25 8.12 1d3dA1 ILE 33 HA 0.04 0.13 0.14 -0.75 4.18 3.73 1d3dA1 ILE 33 HB 0.03 -0.02 0.08 -0.04 1.89 1.95 1d3dA1 ILE 33 HG12 0.04 0.15 0.06 -0.04 1.49 1.70 1d3dA1 ILE 33 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 1d3dA1 ILE 33 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 1d3dA1 ILE 33 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79