============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -24.079 -6.794 1.885 -99.200 -91.000 PHE 6 1.000 -14.072 -5.685 5.053 -99.200 -91.000 TYR 13 0.840 -2.957 -3.820 8.581 -99.200 -91.000 PHE 22 1.000 7.409 -2.300 -0.614 -99.200 -91.000 TRP 25 1.040 10.539 -4.257 -0.063 -99.200 -91.000 TRP6 25 1.020 11.430 -6.314 -0.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA9 HIS 1 HA -0.04 -0.09 0.15 -0.75 4.63 3.90 1d0rA9 HIS 1 HB2 -0.06 -0.04 0.11 -0.04 3.26 3.23 1d0rA9 HIS 1 HB3 -0.09 0.09 0.07 -0.04 3.20 3.22 1d0rA9 HIS 1 HD2 -0.02 0.02 0.05 -0.04 6.97 6.98 1d0rA9 HIS 1 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 1d0rA9 ALA 2 H -1.38 0.03 0.09 -0.55 8.40 6.59 1d0rA9 ALA 2 HA -0.12 0.11 0.49 -0.75 4.34 4.06 1d0rA9 ALA 2 HB3 -0.13 0.01 0.09 -0.04 1.41 1.34 1d0rA9 GLU 3 H -0.02 0.10 0.09 -0.55 8.60 8.22 1d0rA9 GLU 3 HA -0.02 -0.01 0.28 -0.75 4.29 3.79 1d0rA9 GLU 3 HB2 -0.00 0.01 0.14 -0.04 2.09 2.19 1d0rA9 GLU 3 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1d0rA9 GLU 3 HG2 0.03 0.13 -0.28 -0.04 2.34 2.17 1d0rA9 GLU 3 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 1d0rA9 GLY 4 H -0.03 0.46 -0.97 -0.55 8.43 7.35 1d0rA9 GLY 4 HA2 -0.14 -0.03 0.60 -0.51 4.01 3.92 1d0rA9 GLY 4 HA3 -0.12 0.00 0.32 -0.51 4.01 3.70 1d0rA9 THR 5 H -0.14 0.09 -0.14 -0.55 8.28 7.55 1d0rA9 THR 5 HA -0.28 0.25 0.76 -0.75 4.39 4.37 1d0rA9 THR 5 HB -0.04 -0.10 0.10 -0.04 4.32 4.24 1d0rA9 THR 5 HG23 0.01 -0.02 0.08 -0.04 1.22 1.25 1d0rA9 PHE 6 H -0.85 0.25 -0.18 -0.55 8.34 7.01 1d0rA9 PHE 6 HA -0.00 0.03 0.35 -0.75 4.62 4.24 1d0rA9 PHE 6 HB2 -0.01 0.05 -0.05 -0.04 3.15 3.10 1d0rA9 PHE 6 HB3 -0.01 -0.14 0.03 -0.04 3.06 2.90 1d0rA9 PHE 6 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.18 1d0rA9 PHE 6 HE2 -0.01 0.04 0.01 -0.04 7.38 7.37 1d0rA9 PHE 6 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 1d0rA9 THR 7 H 0.17 0.33 0.35 -0.55 8.28 8.57 1d0rA9 THR 7 HA 0.06 0.02 0.41 -0.75 4.39 4.13 1d0rA9 THR 7 HB 0.03 0.08 0.12 -0.04 4.32 4.51 1d0rA9 THR 7 HG23 0.02 0.00 -0.26 -0.04 1.22 0.94 1d0rA9 SER 8 H 0.04 0.19 0.31 -0.55 8.46 8.46 1d0rA9 SER 8 HA 0.04 0.01 0.42 -0.75 4.49 4.20 1d0rA9 SER 8 HB2 0.04 0.02 0.03 -0.04 3.95 4.00 1d0rA9 SER 8 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 1d0rA9 ASP 9 H 0.09 0.32 -0.18 -0.55 8.40 8.08 1d0rA9 ASP 9 HA 0.07 0.13 0.51 -0.75 4.63 4.58 1d0rA9 ASP 9 HB2 0.06 0.06 0.00 -0.04 2.71 2.79 1d0rA9 ASP 9 HB3 0.09 0.06 0.06 -0.04 2.70 2.87 1d0rA9 VAL 10 H 0.08 0.06 -0.17 -0.55 8.24 7.66 1d0rA9 VAL 10 HA -0.04 0.05 0.31 -0.75 4.13 3.69 1d0rA9 VAL 10 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 1d0rA9 VAL 10 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 1d0rA9 VAL 10 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.84 1d0rA9 SER 11 H 0.06 0.57 -0.31 -0.55 8.46 8.23 1d0rA9 SER 11 HA 0.04 0.00 0.55 -0.75 4.49 4.33 1d0rA9 SER 11 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 1d0rA9 SER 11 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 1d0rA9 SER 12 H 0.05 0.34 -0.05 -0.55 8.46 8.26 1d0rA9 SER 12 HA 0.03 -0.05 0.38 -0.75 4.49 4.09 1d0rA9 SER 12 HB2 0.04 0.11 0.26 -0.04 3.95 4.32 1d0rA9 SER 12 HB3 0.07 0.03 0.26 -0.04 3.93 4.26 1d0rA9 TYR 13 H 0.15 0.59 -0.56 -0.55 8.29 7.92 1d0rA9 TYR 13 HA -0.00 0.03 0.51 -0.75 4.56 4.35 1d0rA9 TYR 13 HB2 -0.01 -0.04 -0.02 -0.04 3.06 2.96 1d0rA9 TYR 13 HB3 -0.02 0.11 0.08 -0.04 2.98 3.10 1d0rA9 TYR 13 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.99 1d0rA9 TYR 13 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1d0rA9 LEU 14 H 0.22 0.62 0.17 -0.55 8.37 8.83 1d0rA9 LEU 14 HA 0.09 -0.05 0.43 -0.75 4.35 4.07 1d0rA9 LEU 14 HB2 0.09 0.17 0.25 -0.04 1.64 2.10 1d0rA9 LEU 14 HB3 0.04 -0.08 0.28 -0.04 1.64 1.84 1d0rA9 LEU 14 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 1d0rA9 LEU 14 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1d0rA9 LEU 14 HD23 -0.04 -0.02 -0.20 -0.04 0.89 0.59 1d0rA9 GLU 15 H 0.01 0.55 -0.03 -0.55 8.60 8.58 1d0rA9 GLU 15 HA -0.02 -0.02 0.37 -0.75 4.29 3.86 1d0rA9 GLU 15 HB2 -0.01 0.06 0.00 -0.04 2.09 2.11 1d0rA9 GLU 15 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1d0rA9 GLU 15 HG2 0.01 0.11 -0.29 -0.04 2.34 2.14 1d0rA9 GLU 15 HG3 0.00 -0.01 -0.06 -0.04 2.34 2.23 1d0rA9 GLY 16 H -0.03 0.33 -0.24 -0.55 8.43 7.94 1d0rA9 GLY 16 HA2 -0.04 -0.05 0.35 -0.51 4.01 3.76 1d0rA9 GLY 16 HA3 -0.09 0.12 0.35 -0.51 4.01 3.89 1d0rA9 GLN 17 H -0.16 0.60 -0.40 -0.55 8.47 7.95 1d0rA9 GLN 17 HA -0.16 0.00 0.56 -0.75 4.36 4.00 1d0rA9 GLN 17 HB2 -0.60 0.04 0.05 -0.04 2.15 1.60 1d0rA9 GLN 17 HB3 -0.14 0.14 0.28 -0.04 2.02 2.27 1d0rA9 GLN 17 HG2 -0.11 -0.04 0.02 -0.04 2.40 2.23 1d0rA9 GLN 17 HG3 -0.02 -0.03 -0.00 -0.04 2.39 2.30 1d0rA9 GLN 17 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1d0rA9 GLN 17 HE22 0.00 0.02 0.06 -0.04 7.69 7.73 1d0rA9 ALA 18 H -0.04 0.71 0.19 -0.55 8.40 8.72 1d0rA9 ALA 18 HA 0.11 -0.10 0.37 -0.75 4.34 3.97 1d0rA9 ALA 18 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 1d0rA9 ALA 19 H 0.01 0.75 -0.06 -0.55 8.40 8.55 1d0rA9 ALA 19 HA 0.06 -0.03 0.33 -0.75 4.34 3.94 1d0rA9 ALA 19 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 1d0rA9 LYS 20 H 0.04 0.35 -0.56 -0.55 8.42 7.70 1d0rA9 LYS 20 HA 0.04 0.15 0.91 -0.75 4.32 4.67 1d0rA9 LYS 20 HB2 0.02 -0.02 0.09 -0.04 1.87 1.91 1d0rA9 LYS 20 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 1d0rA9 LYS 20 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 1d0rA9 LYS 20 HG3 -0.01 0.23 0.12 -0.04 1.46 1.77 1d0rA9 LYS 20 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.62 1d0rA9 LYS 20 HD3 -0.03 0.05 0.09 -0.04 1.68 1.75 1d0rA9 LYS 20 HE2 -0.01 -0.07 0.09 -0.04 2.99 2.96 1d0rA9 LYS 20 HE3 -0.03 -0.06 0.06 -0.04 2.99 2.92 1d0rA9 GLU 21 H 0.04 0.46 0.22 -0.55 8.60 8.78 1d0rA9 GLU 21 HA 0.07 0.02 0.41 -0.75 4.29 4.04 1d0rA9 GLU 21 HB2 0.05 0.13 0.04 -0.04 2.09 2.27 1d0rA9 GLU 21 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 1d0rA9 GLU 21 HG2 0.03 -0.01 0.06 -0.04 2.34 2.37 1d0rA9 GLU 21 HG3 0.02 -0.04 0.07 -0.04 2.34 2.36 1d0rA9 PHE 22 H 0.22 0.56 -0.04 -0.55 8.34 8.53 1d0rA9 PHE 22 HA 0.22 0.05 0.56 -0.75 4.62 4.70 1d0rA9 PHE 22 HB2 0.02 -0.09 0.12 -0.04 3.15 3.17 1d0rA9 PHE 22 HB3 0.09 0.09 -0.01 -0.04 3.06 3.19 1d0rA9 PHE 22 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.13 1d0rA9 PHE 22 HE2 -0.23 0.01 -0.03 -0.04 7.38 7.09 1d0rA9 PHE 22 HZ 0.16 0.01 -0.02 -0.04 7.32 7.43 1d0rA9 ILE 23 H 0.21 0.35 -0.25 -0.55 8.25 8.01 1d0rA9 ILE 23 HA 0.08 -0.01 0.25 -0.75 4.18 3.74 1d0rA9 ILE 23 HB 0.09 0.20 -0.00 -0.04 1.89 2.14 1d0rA9 ILE 23 HG12 0.03 0.04 -0.29 -0.04 1.49 1.22 1d0rA9 ILE 23 HG13 0.08 -0.09 -0.04 -0.04 1.21 1.12 1d0rA9 ILE 23 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 1d0rA9 ILE 23 HD13 0.04 0.02 0.05 -0.04 0.88 0.94 1d0rA9 ALA 24 H 0.06 0.71 -0.26 -0.55 8.40 8.36 1d0rA9 ALA 24 HA -0.02 -0.04 0.45 -0.75 4.34 3.98 1d0rA9 ALA 24 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1d0rA9 TRP 25 H 0.14 0.56 -0.05 -0.55 7.97 8.08 1d0rA9 TRP 25 HA -0.12 -0.03 0.37 -0.75 4.62 4.09 1d0rA9 TRP 25 HB2 -0.17 -0.06 0.15 -0.04 3.23 3.12 1d0rA9 TRP 25 HB3 -0.34 0.10 0.39 -0.04 3.23 3.33 1d0rA9 TRP 25 HD1 -2.33 0.07 0.06 -0.04 7.22 4.98 1d0rA9 TRP 25 HE1 -0.58 -0.03 -0.02 -0.04 10.20 9.53 1d0rA9 TRP 25 HE3 -0.12 -0.00 0.02 -0.04 7.59 7.45 1d0rA9 TRP 25 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.33 1d0rA9 TRP 25 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 1d0rA9 TRP 25 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.08 1d0rA9 LEU 26 H -0.56 0.57 -0.17 -0.55 8.37 7.67 1d0rA9 LEU 26 HA -1.34 -0.02 0.37 -0.75 4.35 2.60 1d0rA9 LEU 26 HB2 -0.51 -0.01 0.09 -0.04 1.64 1.16 1d0rA9 LEU 26 HB3 -0.27 0.18 0.09 -0.04 1.64 1.61 1d0rA9 LEU 26 HG -0.20 -0.13 -0.10 -0.04 1.64 1.17 1d0rA9 LEU 26 HD13 -0.19 -0.00 0.06 -0.04 0.93 0.76 1d0rA9 LEU 26 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1d0rA9 VAL 27 H -0.31 0.40 -0.43 -0.55 8.24 7.35 1d0rA9 VAL 27 HA -0.16 0.06 0.32 -0.75 4.13 3.59 1d0rA9 VAL 27 HB -0.18 -0.01 0.42 -0.04 2.12 2.31 1d0rA9 VAL 27 HG13 -0.10 -0.03 0.10 -0.04 0.97 0.90 1d0rA9 VAL 27 HG23 -0.23 -0.00 -0.04 -0.04 0.95 0.64 1d0rA9 LYS 28 H -0.12 0.56 0.39 -0.55 8.42 8.69 1d0rA9 LYS 28 HA -0.03 -0.08 -0.04 -0.75 4.32 3.41 1d0rA9 LYS 28 HB2 -0.05 0.20 -0.05 -0.04 1.87 1.93 1d0rA9 LYS 28 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.81 1d0rA9 LYS 28 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1d0rA9 LYS 28 HG3 -0.05 -0.04 -0.26 -0.04 1.46 1.07 1d0rA9 LYS 28 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1d0rA9 LYS 28 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.54 1d0rA9 LYS 28 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 1d0rA9 LYS 28 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1d0rA9 GLY 29 H -0.10 0.06 -0.47 -0.55 8.43 7.37 1d0rA9 GLY 29 HA2 -0.01 -0.04 0.23 -0.51 4.01 3.68 1d0rA9 GLY 29 HA3 -0.01 0.14 0.82 -0.51 4.01 4.45 1d0rA9 ARG 30 H -0.09 0.10 -0.16 -0.55 8.46 7.77 1d0rA9 ARG 30 HA -0.04 0.16 0.49 -0.75 4.34 4.20 1d0rA9 ARG 30 HB2 -0.06 0.10 -0.25 -0.04 1.90 1.65 1d0rA9 ARG 30 HB3 -0.10 0.09 -0.04 -0.04 1.80 1.72 1d0rA9 ARG 30 HG2 -0.05 -0.04 0.04 -0.04 1.67 1.59 1d0rA9 ARG 30 HG3 -0.05 -0.01 0.00 -0.04 1.67 1.58 1d0rA9 ARG 30 HD2 -0.06 -0.05 0.03 -0.04 3.22 3.10 1d0rA9 ARG 30 HD3 -0.08 0.04 0.05 -0.04 3.22 3.19