============================================================================= 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 -16.696 1.536 18.216 -99.200 -91.000 PHE 6 1.000 -15.195 -0.003 8.602 -99.200 -91.000 TYR 13 0.840 -5.445 -3.383 9.669 -99.200 -91.000 PHE 22 1.000 6.767 -1.850 -0.283 -99.200 -91.000 TRP 25 1.040 11.623 -5.953 1.032 -99.200 -91.000 TRP6 25 1.020 11.750 -5.892 -1.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA5 HIS 1 HA -0.06 -0.04 0.10 -0.75 4.63 3.88 1d0rA5 HIS 1 HB2 -0.14 0.01 0.08 -0.04 3.26 3.18 1d0rA5 HIS 1 HB3 -0.11 0.01 0.09 -0.04 3.20 3.14 1d0rA5 HIS 1 HD2 -0.05 0.01 0.01 -0.04 6.97 6.89 1d0rA5 HIS 1 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71 1d0rA5 ALA 2 H -0.05 0.04 0.07 -0.55 8.40 7.91 1d0rA5 ALA 2 HA -0.00 0.11 0.59 -0.75 4.34 4.28 1d0rA5 ALA 2 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 1d0rA5 GLU 3 H -0.01 0.12 0.13 -0.55 8.60 8.28 1d0rA5 GLU 3 HA 0.01 0.08 0.37 -0.75 4.29 3.99 1d0rA5 GLU 3 HB2 0.00 -0.04 0.05 -0.04 2.09 2.05 1d0rA5 GLU 3 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 1d0rA5 GLU 3 HG2 -0.05 0.08 0.06 -0.04 2.34 2.38 1d0rA5 GLU 3 HG3 -0.04 0.04 0.11 -0.04 2.34 2.41 1d0rA5 GLY 4 H 0.04 0.06 -0.27 -0.55 8.43 7.72 1d0rA5 GLY 4 HA2 0.04 0.12 0.54 -0.51 4.01 4.20 1d0rA5 GLY 4 HA3 0.05 0.00 0.40 -0.51 4.01 3.95 1d0rA5 THR 5 H 0.06 0.54 -0.27 -0.55 8.28 8.05 1d0rA5 THR 5 HA 0.05 -0.00 0.32 -0.75 4.39 4.00 1d0rA5 THR 5 HB 0.04 0.16 0.02 -0.04 4.32 4.50 1d0rA5 THR 5 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.11 1d0rA5 PHE 6 H 0.16 0.50 -0.59 -0.55 8.34 7.86 1d0rA5 PHE 6 HA 0.03 0.01 0.30 -0.75 4.62 4.21 1d0rA5 PHE 6 HB2 0.03 0.07 0.01 -0.04 3.15 3.21 1d0rA5 PHE 6 HB3 0.02 0.03 -0.22 -0.04 3.06 2.85 1d0rA5 PHE 6 HD2 0.03 -0.01 0.00 -0.04 7.28 7.26 1d0rA5 PHE 6 HE2 0.02 -0.01 -0.00 -0.04 7.38 7.34 1d0rA5 PHE 6 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1d0rA5 THR 7 H -0.73 0.15 0.23 -0.55 8.28 7.38 1d0rA5 THR 7 HA -0.77 0.01 0.40 -0.75 4.39 3.27 1d0rA5 THR 7 HB -0.18 0.00 0.05 -0.04 4.32 4.15 1d0rA5 THR 7 HG23 -0.13 0.04 0.12 -0.04 1.22 1.21 1d0rA5 SER 8 H -0.12 0.18 -0.03 -0.55 8.46 7.94 1d0rA5 SER 8 HA -0.07 -0.00 0.39 -0.75 4.49 4.05 1d0rA5 SER 8 HB2 -0.02 0.09 0.04 -0.04 3.95 4.02 1d0rA5 SER 8 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.83 1d0rA5 ASP 9 H -0.06 0.76 -0.32 -0.55 8.40 8.23 1d0rA5 ASP 9 HA 0.06 -0.06 0.30 -0.75 4.63 4.18 1d0rA5 ASP 9 HB2 0.13 0.08 0.00 -0.04 2.71 2.88 1d0rA5 ASP 9 HB3 0.01 0.03 -0.11 -0.04 2.70 2.58 1d0rA5 VAL 10 H -0.09 0.52 -0.30 -0.55 8.24 7.82 1d0rA5 VAL 10 HA -0.06 -0.02 0.34 -0.75 4.13 3.63 1d0rA5 VAL 10 HB -0.09 0.07 0.05 -0.04 2.12 2.11 1d0rA5 VAL 10 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 1d0rA5 VAL 10 HG23 -0.13 0.01 0.07 -0.04 0.95 0.86 1d0rA5 SER 11 H -0.02 0.59 -0.33 -0.55 8.46 8.16 1d0rA5 SER 11 HA -0.01 0.08 0.73 -0.75 4.49 4.53 1d0rA5 SER 11 HB2 -0.01 0.02 0.20 -0.04 3.95 4.12 1d0rA5 SER 11 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 1d0rA5 SER 12 H 0.01 0.17 0.07 -0.55 8.46 8.17 1d0rA5 SER 12 HA 0.02 -0.01 0.32 -0.75 4.49 4.07 1d0rA5 SER 12 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 1d0rA5 SER 12 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1d0rA5 TYR 13 H 0.15 0.76 -0.48 -0.55 8.29 8.17 1d0rA5 TYR 13 HA 0.01 0.03 0.45 -0.75 4.56 4.30 1d0rA5 TYR 13 HB2 0.02 -0.02 -0.07 -0.04 3.06 2.94 1d0rA5 TYR 13 HB3 -0.00 0.06 0.02 -0.04 2.98 3.02 1d0rA5 TYR 13 HD2 0.02 -0.00 -0.22 -0.04 7.15 6.91 1d0rA5 TYR 13 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 1d0rA5 LEU 14 H 0.19 0.37 0.09 -0.55 8.37 8.48 1d0rA5 LEU 14 HA 0.13 0.01 0.47 -0.75 4.35 4.21 1d0rA5 LEU 14 HB2 0.01 0.09 0.25 -0.04 1.64 1.96 1d0rA5 LEU 14 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.63 1d0rA5 LEU 14 HG 0.03 0.05 0.18 -0.04 1.64 1.85 1d0rA5 LEU 14 HD13 -0.05 0.01 0.10 -0.04 0.93 0.95 1d0rA5 LEU 14 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 1d0rA5 GLU 15 H 0.03 0.76 -0.12 -0.55 8.60 8.72 1d0rA5 GLU 15 HA -0.03 -0.01 0.30 -0.75 4.29 3.79 1d0rA5 GLU 15 HB2 -0.01 -0.01 -0.22 -0.04 2.09 1.81 1d0rA5 GLU 15 HB3 0.02 -0.04 -0.32 -0.04 1.99 1.61 1d0rA5 GLU 15 HG2 0.01 0.04 -0.14 -0.04 2.34 2.21 1d0rA5 GLU 15 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.23 1d0rA5 GLY 16 H 0.02 0.44 -0.48 -0.55 8.43 7.86 1d0rA5 GLY 16 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 1d0rA5 GLY 16 HA3 -0.03 0.12 0.35 -0.51 4.01 3.94 1d0rA5 GLN 17 H -0.00 0.55 -0.10 -0.55 8.47 8.37 1d0rA5 GLN 17 HA 0.01 0.00 0.42 -0.75 4.36 4.03 1d0rA5 GLN 17 HB2 0.03 0.16 0.27 -0.04 2.15 2.56 1d0rA5 GLN 17 HB3 0.03 -0.07 0.08 -0.04 2.02 2.01 1d0rA5 GLN 17 HG2 0.00 -0.05 0.06 -0.04 2.40 2.38 1d0rA5 GLN 17 HG3 0.00 0.29 0.15 -0.04 2.39 2.80 1d0rA5 GLN 17 HE21 0.27 -0.03 -0.03 -0.04 6.97 7.15 1d0rA5 GLN 17 HE22 0.25 0.01 -0.06 -0.04 7.69 7.84 1d0rA5 ALA 18 H 0.01 0.75 -0.04 -0.55 8.40 8.57 1d0rA5 ALA 18 HA 0.13 -0.21 0.47 -0.75 4.34 3.97 1d0rA5 ALA 18 HB3 -0.07 0.07 0.13 -0.04 1.41 1.50 1d0rA5 ALA 19 H 0.05 0.71 -0.13 -0.55 8.40 8.49 1d0rA5 ALA 19 HA 0.09 -0.05 0.39 -0.75 4.34 4.02 1d0rA5 ALA 19 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 1d0rA5 LYS 20 H 0.05 0.50 -0.43 -0.55 8.42 7.99 1d0rA5 LYS 20 HA 0.04 0.11 0.81 -0.75 4.32 4.53 1d0rA5 LYS 20 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1d0rA5 LYS 20 HB3 0.03 0.10 0.21 -0.04 1.79 2.09 1d0rA5 LYS 20 HG2 0.01 -0.05 0.00 -0.04 1.46 1.39 1d0rA5 LYS 20 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.32 1d0rA5 LYS 20 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1d0rA5 LYS 20 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1d0rA5 LYS 20 HE2 0.03 0.07 0.23 -0.04 2.99 3.29 1d0rA5 LYS 20 HE3 0.02 -0.03 0.07 -0.04 2.99 3.01 1d0rA5 GLU 21 H 0.09 0.55 0.20 -0.55 8.60 8.89 1d0rA5 GLU 21 HA 0.09 0.16 0.85 -0.75 4.29 4.63 1d0rA5 GLU 21 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 1d0rA5 GLU 21 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 1d0rA5 GLU 21 HG2 0.14 -0.02 -0.27 -0.04 2.34 2.15 1d0rA5 GLU 21 HG3 0.08 0.00 -0.05 -0.04 2.34 2.33 1d0rA5 PHE 22 H 0.22 0.17 0.30 -0.55 8.34 8.48 1d0rA5 PHE 22 HA 0.11 0.02 0.39 -0.75 4.62 4.38 1d0rA5 PHE 22 HB2 -0.00 -0.06 0.20 -0.04 3.15 3.25 1d0rA5 PHE 22 HB3 0.03 0.10 0.09 -0.04 3.06 3.24 1d0rA5 PHE 22 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.12 1d0rA5 PHE 22 HE2 -0.14 0.01 -0.04 -0.04 7.38 7.17 1d0rA5 PHE 22 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1d0rA5 ILE 23 H 0.19 0.64 -0.22 -0.55 8.25 8.32 1d0rA5 ILE 23 HA 0.03 0.01 0.21 -0.75 4.18 3.68 1d0rA5 ILE 23 HB 0.09 0.07 0.02 -0.04 1.89 2.02 1d0rA5 ILE 23 HG12 0.04 0.07 -0.01 -0.04 1.49 1.54 1d0rA5 ILE 23 HG13 0.02 -0.04 -0.25 -0.04 1.21 0.91 1d0rA5 ILE 23 HG23 0.06 -0.00 -0.41 -0.04 0.93 0.54 1d0rA5 ILE 23 HD13 0.04 -0.02 -0.00 -0.04 0.88 0.85 1d0rA5 ALA 24 H 0.07 0.22 -0.56 -0.55 8.40 7.59 1d0rA5 ALA 24 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1d0rA5 ALA 24 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 1d0rA5 TRP 25 H 0.16 0.46 -0.10 -0.55 7.97 7.95 1d0rA5 TRP 25 HA -0.08 -0.04 0.39 -0.75 4.62 4.15 1d0rA5 TRP 25 HB2 -0.08 -0.04 0.16 -0.04 3.23 3.24 1d0rA5 TRP 25 HB3 -0.43 0.07 0.07 -0.04 3.23 2.89 1d0rA5 TRP 25 HD1 -0.00 -0.00 0.03 -0.04 7.22 7.20 1d0rA5 TRP 25 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 1d0rA5 TRP 25 HE3 -0.29 0.06 -0.21 -0.04 7.59 7.10 1d0rA5 TRP 25 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 1d0rA5 TRP 25 HZ3 -0.04 -0.00 -0.05 -0.04 7.13 7.00 1d0rA5 TRP 25 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 1d0rA5 LEU 26 H -0.05 0.50 -0.59 -0.55 8.37 7.68 1d0rA5 LEU 26 HA -0.14 0.09 0.69 -0.75 4.35 4.23 1d0rA5 LEU 26 HB2 -0.15 0.08 0.04 -0.04 1.64 1.57 1d0rA5 LEU 26 HB3 -0.07 -0.06 0.13 -0.04 1.64 1.60 1d0rA5 LEU 26 HG -0.17 -0.02 -0.28 -0.04 1.64 1.13 1d0rA5 LEU 26 HD13 -0.48 -0.02 -0.08 -0.04 0.93 0.30 1d0rA5 LEU 26 HD23 0.16 0.03 -0.10 -0.04 0.89 0.94 1d0rA5 VAL 27 H -0.12 0.38 -0.33 -0.55 8.24 7.61 1d0rA5 VAL 27 HA -0.06 0.08 0.78 -0.75 4.13 4.18 1d0rA5 VAL 27 HB -0.04 0.04 0.23 -0.04 2.12 2.32 1d0rA5 VAL 27 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1d0rA5 VAL 27 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1d0rA5 LYS 28 H -0.12 0.58 0.20 -0.55 8.42 8.53 1d0rA5 LYS 28 HA -0.09 -0.00 0.38 -0.75 4.32 3.85 1d0rA5 LYS 28 HB2 -0.18 -0.02 0.03 -0.04 1.87 1.65 1d0rA5 LYS 28 HB3 -0.19 0.05 0.12 -0.04 1.79 1.72 1d0rA5 LYS 28 HG2 -0.32 0.03 -0.05 -0.04 1.46 1.07 1d0rA5 LYS 28 HG3 -0.28 -0.03 -0.05 -0.04 1.46 1.06 1d0rA5 LYS 28 HD2 -0.45 -0.08 0.02 -0.04 1.69 1.14 1d0rA5 LYS 28 HD3 -0.73 -0.04 0.12 -0.04 1.68 0.99 1d0rA5 LYS 28 HE2 -0.67 -0.04 0.05 -0.04 2.99 2.29 1d0rA5 LYS 28 HE3 -0.74 -0.09 0.02 -0.04 2.99 2.14 1d0rA5 GLY 29 H -0.16 0.06 -0.44 -0.55 8.43 7.35 1d0rA5 GLY 29 HA2 -0.08 0.16 0.71 -0.51 4.01 4.30 1d0rA5 GLY 29 HA3 -0.11 -0.06 0.33 -0.51 4.01 3.66 1d0rA5 ARG 30 H -0.07 0.66 -0.12 -0.55 8.46 8.38 1d0rA5 ARG 30 HA -0.05 0.16 0.58 -0.75 4.34 4.27 1d0rA5 ARG 30 HB2 -0.07 -0.04 -0.27 -0.04 1.90 1.48 1d0rA5 ARG 30 HB3 -0.06 0.08 -0.11 -0.04 1.80 1.66 1d0rA5 ARG 30 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 1d0rA5 ARG 30 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1d0rA5 ARG 30 HD2 -0.02 -0.09 0.06 -0.04 3.22 3.14 1d0rA5 ARG 30 HD3 -0.03 0.35 0.20 -0.04 3.22 3.70