============================================================================= 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 -24.520 -1.592 15.794 -99.200 -91.000 PHE 6 1.000 -13.988 -3.966 5.096 -99.200 -91.000 TYR 13 0.840 -3.283 -1.576 10.846 -99.200 -91.000 PHE 22 1.000 9.005 -0.503 -1.834 -99.200 -91.000 TRP 25 1.040 12.669 -5.255 -0.167 -99.200 -91.000 TRP6 25 1.020 13.065 -4.617 -2.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA6 HIS 1 HA 0.01 -0.04 0.13 -0.75 4.63 3.97 1d0rA6 HIS 1 HB2 0.00 0.02 0.09 -0.04 3.26 3.33 1d0rA6 HIS 1 HB3 0.00 0.02 0.11 -0.04 3.20 3.29 1d0rA6 HIS 1 HD2 0.00 0.02 0.03 -0.04 6.97 6.97 1d0rA6 HIS 1 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1d0rA6 ALA 2 H 0.08 0.02 0.04 -0.55 8.40 7.99 1d0rA6 ALA 2 HA 0.04 0.14 0.53 -0.75 4.34 4.29 1d0rA6 ALA 2 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 1d0rA6 GLU 3 H 0.04 0.23 0.16 -0.55 8.60 8.49 1d0rA6 GLU 3 HA 0.06 0.05 0.39 -0.75 4.29 4.04 1d0rA6 GLU 3 HB2 0.05 0.04 0.06 -0.04 2.09 2.20 1d0rA6 GLU 3 HB3 0.03 0.07 0.17 -0.04 1.99 2.21 1d0rA6 GLU 3 HG2 0.07 0.06 -0.00 -0.04 2.34 2.43 1d0rA6 GLU 3 HG3 0.04 0.11 0.05 -0.04 2.34 2.49 1d0rA6 GLY 4 H 0.08 0.00 -0.33 -0.55 8.43 7.63 1d0rA6 GLY 4 HA2 0.11 0.03 0.34 -0.51 4.01 3.98 1d0rA6 GLY 4 HA3 0.07 0.06 0.21 -0.51 4.01 3.84 1d0rA6 THR 5 H 0.04 0.43 -0.35 -0.55 8.28 7.86 1d0rA6 THR 5 HA -0.14 0.16 0.81 -0.75 4.39 4.47 1d0rA6 THR 5 HB -0.18 -0.04 0.17 -0.04 4.32 4.24 1d0rA6 THR 5 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1d0rA6 PHE 6 H 0.23 0.72 -0.03 -0.55 8.34 8.71 1d0rA6 PHE 6 HA 0.01 0.00 0.43 -0.75 4.62 4.31 1d0rA6 PHE 6 HB2 0.01 -0.28 0.01 -0.04 3.15 2.85 1d0rA6 PHE 6 HB3 0.01 0.15 0.10 -0.04 3.06 3.28 1d0rA6 PHE 6 HD2 0.01 0.07 -0.14 -0.04 7.28 7.18 1d0rA6 PHE 6 HE2 0.01 0.07 0.01 -0.04 7.38 7.43 1d0rA6 PHE 6 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1d0rA6 THR 7 H -1.45 0.22 0.01 -0.55 8.28 6.52 1d0rA6 THR 7 HA -0.20 0.02 0.43 -0.75 4.39 3.89 1d0rA6 THR 7 HB -0.25 0.08 0.14 -0.04 4.32 4.26 1d0rA6 THR 7 HG23 -0.09 -0.02 -0.13 -0.04 1.22 0.94 1d0rA6 SER 8 H -0.00 0.44 0.60 -0.55 8.46 8.95 1d0rA6 SER 8 HA 0.04 0.11 0.70 -0.75 4.49 4.59 1d0rA6 SER 8 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1d0rA6 SER 8 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1d0rA6 ASP 9 H 0.08 0.56 0.17 -0.55 8.40 8.66 1d0rA6 ASP 9 HA 0.07 0.09 0.37 -0.75 4.63 4.40 1d0rA6 ASP 9 HB2 0.07 0.06 0.15 -0.04 2.71 2.95 1d0rA6 ASP 9 HB3 0.14 0.12 0.24 -0.04 2.70 3.17 1d0rA6 VAL 10 H 0.21 0.11 -0.19 -0.55 8.24 7.82 1d0rA6 VAL 10 HA 0.10 0.06 0.29 -0.75 4.13 3.83 1d0rA6 VAL 10 HB 0.17 -0.02 -0.00 -0.04 2.12 2.24 1d0rA6 VAL 10 HG13 0.26 0.05 -0.18 -0.04 0.97 1.07 1d0rA6 VAL 10 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 1d0rA6 SER 11 H 0.12 0.19 -0.52 -0.55 8.46 7.71 1d0rA6 SER 11 HA 0.04 -0.12 0.54 -0.75 4.49 4.20 1d0rA6 SER 11 HB2 0.06 0.17 0.14 -0.04 3.95 4.27 1d0rA6 SER 11 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 1d0rA6 SER 12 H 0.08 0.69 0.11 -0.55 8.46 8.79 1d0rA6 SER 12 HA 0.05 -0.03 0.38 -0.75 4.49 4.13 1d0rA6 SER 12 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 1d0rA6 SER 12 HB3 0.09 0.04 0.12 -0.04 3.93 4.14 1d0rA6 TYR 13 H 0.17 0.33 -0.80 -0.55 8.29 7.44 1d0rA6 TYR 13 HA 0.01 0.12 0.62 -0.75 4.56 4.56 1d0rA6 TYR 13 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.94 1d0rA6 TYR 13 HB3 0.01 0.11 0.07 -0.04 2.98 3.13 1d0rA6 TYR 13 HD2 -0.00 0.01 -0.02 -0.04 7.15 7.11 1d0rA6 TYR 13 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 1d0rA6 LEU 14 H 0.07 0.74 0.29 -0.55 8.37 8.92 1d0rA6 LEU 14 HA -0.26 0.02 0.43 -0.75 4.35 3.79 1d0rA6 LEU 14 HB2 0.03 0.18 0.16 -0.04 1.64 1.97 1d0rA6 LEU 14 HB3 -0.01 -0.12 0.16 -0.04 1.64 1.63 1d0rA6 LEU 14 HG -0.05 0.01 0.06 -0.04 1.64 1.61 1d0rA6 LEU 14 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1d0rA6 LEU 14 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.67 1d0rA6 GLU 15 H -0.02 0.29 0.16 -0.55 8.60 8.49 1d0rA6 GLU 15 HA -0.04 -0.01 0.46 -0.75 4.29 3.95 1d0rA6 GLU 15 HB2 -0.00 0.17 0.01 -0.04 2.09 2.23 1d0rA6 GLU 15 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 1d0rA6 GLU 15 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 1d0rA6 GLU 15 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 1d0rA6 GLY 16 H -0.04 0.34 -0.66 -0.55 8.43 7.52 1d0rA6 GLY 16 HA2 -0.01 -0.06 0.31 -0.51 4.01 3.74 1d0rA6 GLY 16 HA3 -0.02 0.23 0.32 -0.51 4.01 4.02 1d0rA6 GLN 17 H -0.11 0.22 -1.33 -0.55 8.47 6.71 1d0rA6 GLN 17 HA -0.09 0.03 0.79 -0.75 4.36 4.34 1d0rA6 GLN 17 HB2 -0.35 0.20 0.16 -0.04 2.15 2.11 1d0rA6 GLN 17 HB3 -0.15 -0.08 0.23 -0.04 2.02 1.98 1d0rA6 GLN 17 HG2 -0.15 -0.04 0.02 -0.04 2.40 2.18 1d0rA6 GLN 17 HG3 -0.11 -0.06 0.06 -0.04 2.39 2.24 1d0rA6 GLN 17 HE21 -0.25 -0.03 -0.03 -0.04 6.97 6.62 1d0rA6 GLN 17 HE22 -0.22 -0.02 -0.05 -0.04 7.69 7.35 1d0rA6 ALA 18 H -0.08 0.65 0.27 -0.55 8.40 8.70 1d0rA6 ALA 18 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 1d0rA6 ALA 18 HB3 -0.05 0.02 0.16 -0.04 1.41 1.49 1d0rA6 ALA 19 H -0.01 0.60 -0.26 -0.55 8.40 8.19 1d0rA6 ALA 19 HA 0.11 -0.00 0.45 -0.75 4.34 4.14 1d0rA6 ALA 19 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1d0rA6 LYS 20 H 0.02 0.29 -0.10 -0.55 8.42 8.07 1d0rA6 LYS 20 HA 0.03 0.00 0.41 -0.75 4.32 4.01 1d0rA6 LYS 20 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1d0rA6 LYS 20 HB3 0.02 -0.03 0.09 -0.04 1.79 1.82 1d0rA6 LYS 20 HG2 0.01 -0.05 0.12 -0.04 1.46 1.50 1d0rA6 LYS 20 HG3 -0.01 0.14 0.21 -0.04 1.46 1.76 1d0rA6 LYS 20 HD2 0.00 -0.07 0.07 -0.04 1.69 1.65 1d0rA6 LYS 20 HD3 0.01 -0.06 0.07 -0.04 1.68 1.67 1d0rA6 LYS 20 HE2 0.01 -0.10 0.07 -0.04 2.99 2.93 1d0rA6 LYS 20 HE3 -0.00 0.17 0.20 -0.04 2.99 3.31 1d0rA6 GLU 21 H 0.03 0.52 -0.13 -0.55 8.60 8.47 1d0rA6 GLU 21 HA 0.05 -0.01 0.38 -0.75 4.29 3.95 1d0rA6 GLU 21 HB2 0.03 0.08 -0.04 -0.04 2.09 2.11 1d0rA6 GLU 21 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.97 1d0rA6 GLU 21 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 1d0rA6 GLU 21 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1d0rA6 PHE 22 H 0.17 0.67 -0.16 -0.55 8.34 8.46 1d0rA6 PHE 22 HA 0.01 -0.04 0.46 -0.75 4.62 4.31 1d0rA6 PHE 22 HB2 -0.07 -0.01 0.15 -0.04 3.15 3.18 1d0rA6 PHE 22 HB3 -0.01 0.09 0.22 -0.04 3.06 3.33 1d0rA6 PHE 22 HD2 -0.14 0.00 0.02 -0.04 7.28 7.12 1d0rA6 PHE 22 HE2 -0.18 -0.00 -0.02 -0.04 7.38 7.14 1d0rA6 PHE 22 HZ 0.09 -0.00 -0.02 -0.04 7.32 7.35 1d0rA6 ILE 23 H 0.10 0.66 -0.10 -0.55 8.25 8.36 1d0rA6 ILE 23 HA -0.20 -0.02 0.38 -0.75 4.18 3.59 1d0rA6 ILE 23 HB 0.02 0.21 0.26 -0.04 1.89 2.34 1d0rA6 ILE 23 HG12 0.02 -0.07 0.05 -0.04 1.49 1.46 1d0rA6 ILE 23 HG13 0.09 0.14 0.13 -0.04 1.21 1.52 1d0rA6 ILE 23 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1d0rA6 ILE 23 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.78 1d0rA6 ALA 24 H 0.02 0.71 -0.11 -0.55 8.40 8.48 1d0rA6 ALA 24 HA -0.00 -0.03 0.37 -0.75 4.34 3.93 1d0rA6 ALA 24 HB3 0.04 0.06 0.11 -0.04 1.41 1.58 1d0rA6 TRP 25 H 0.16 0.66 -0.17 -0.55 7.97 8.07 1d0rA6 TRP 25 HA -0.04 -0.22 0.44 -0.75 4.62 4.04 1d0rA6 TRP 25 HB2 -0.04 0.03 0.24 -0.04 3.23 3.43 1d0rA6 TRP 25 HB3 -0.32 0.15 0.20 -0.04 3.23 3.22 1d0rA6 TRP 25 HD1 0.01 -0.07 0.05 -0.04 7.22 7.17 1d0rA6 TRP 25 HE1 0.03 0.02 -0.01 -0.04 10.20 10.20 1d0rA6 TRP 25 HE3 -0.22 0.04 -0.02 -0.04 7.59 7.35 1d0rA6 TRP 25 HZ2 0.04 -0.01 -0.01 -0.04 7.44 7.42 1d0rA6 TRP 25 HZ3 0.12 -0.01 -0.02 -0.04 7.13 7.17 1d0rA6 TRP 25 HH2 0.07 -0.02 -0.01 -0.04 7.19 7.18 1d0rA6 LEU 26 H -0.02 0.40 -0.19 -0.55 8.37 8.02 1d0rA6 LEU 26 HA -0.35 0.16 0.83 -0.75 4.35 4.24 1d0rA6 LEU 26 HB2 -0.18 -0.01 0.08 -0.04 1.64 1.49 1d0rA6 LEU 26 HB3 -0.20 -0.05 -0.02 -0.04 1.64 1.34 1d0rA6 LEU 26 HG -0.09 -0.05 0.00 -0.04 1.64 1.46 1d0rA6 LEU 26 HD13 -0.40 0.02 0.07 -0.04 0.93 0.59 1d0rA6 LEU 26 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 1d0rA6 VAL 27 H -0.08 0.59 0.16 -0.55 8.24 8.36 1d0rA6 VAL 27 HA -0.06 0.10 0.66 -0.75 4.13 4.07 1d0rA6 VAL 27 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 1d0rA6 VAL 27 HG13 -0.04 0.02 0.02 -0.04 0.97 0.93 1d0rA6 VAL 27 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 1d0rA6 LYS 28 H -0.06 0.39 0.04 -0.55 8.42 8.23 1d0rA6 LYS 28 HA -0.05 0.20 0.83 -0.75 4.32 4.55 1d0rA6 LYS 28 HB2 -0.02 -0.08 -0.01 -0.04 1.87 1.72 1d0rA6 LYS 28 HB3 -0.02 -0.01 -0.14 -0.04 1.79 1.58 1d0rA6 LYS 28 HG2 -0.02 -0.02 -0.25 -0.04 1.46 1.12 1d0rA6 LYS 28 HG3 -0.01 -0.06 -0.05 -0.04 1.46 1.29 1d0rA6 LYS 28 HD2 -0.03 0.21 0.13 -0.04 1.69 1.96 1d0rA6 LYS 28 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 1d0rA6 LYS 28 HE2 -0.04 0.07 0.16 -0.04 2.99 3.14 1d0rA6 LYS 28 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.93 1d0rA6 GLY 29 H -0.08 0.38 0.01 -0.55 8.43 8.19 1d0rA6 GLY 29 HA2 -0.19 0.23 0.36 -0.51 4.01 3.91 1d0rA6 GLY 29 HA3 -0.09 0.10 0.74 -0.51 4.01 4.26 1d0rA6 ARG 30 H 0.02 0.06 -0.26 -0.55 8.46 7.73 1d0rA6 ARG 30 HA 0.08 0.31 0.78 -0.75 4.34 4.75 1d0rA6 ARG 30 HB2 0.04 -0.02 -0.29 -0.04 1.90 1.60 1d0rA6 ARG 30 HB3 0.09 0.00 -0.02 -0.04 1.80 1.83 1d0rA6 ARG 30 HG2 0.03 0.08 -0.09 -0.04 1.67 1.66 1d0rA6 ARG 30 HG3 0.04 -0.03 -0.05 -0.04 1.67 1.58 1d0rA6 ARG 30 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.19 1d0rA6 ARG 30 HD3 0.09 -0.02 0.03 -0.04 3.22 3.28