============================================================================= 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 -19.867 7.488 0.814 -99.200 -91.000 PHE 6 1.000 -16.448 1.346 8.341 -99.200 -91.000 TYR 13 0.840 -5.407 -1.235 11.997 -99.200 -91.000 PHE 22 1.000 8.084 -1.095 -1.725 -99.200 -91.000 TRP 25 1.040 10.976 -3.881 0.218 -99.200 -91.000 TRP6 25 1.020 11.563 -5.278 2.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA7 HIS 1 HA -0.10 -0.09 0.31 -0.75 4.63 4.00 1d0rA7 HIS 1 HB2 -0.08 -0.09 0.10 -0.04 3.26 3.15 1d0rA7 HIS 1 HB3 -0.08 -0.01 -0.00 -0.04 3.20 3.07 1d0rA7 HIS 1 HD2 -0.05 0.02 0.07 -0.04 6.97 6.97 1d0rA7 HIS 1 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 1d0rA7 ALA 2 H -0.11 0.15 0.19 -0.55 8.40 8.09 1d0rA7 ALA 2 HA -0.20 0.04 0.28 -0.75 4.34 3.71 1d0rA7 ALA 2 HB3 -0.99 -0.03 0.15 -0.04 1.41 0.50 1d0rA7 GLU 3 H -0.56 0.14 0.01 -0.55 8.60 7.64 1d0rA7 GLU 3 HA -0.02 0.18 0.64 -0.75 4.29 4.32 1d0rA7 GLU 3 HB2 0.19 -0.02 0.12 -0.04 2.09 2.34 1d0rA7 GLU 3 HB3 0.36 -0.01 0.21 -0.04 1.99 2.51 1d0rA7 GLU 3 HG2 0.09 0.02 0.08 -0.04 2.34 2.48 1d0rA7 GLU 3 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 1d0rA7 GLY 4 H -0.15 0.71 -0.85 -0.55 8.43 7.60 1d0rA7 GLY 4 HA2 -0.02 0.07 0.18 -0.51 4.01 3.73 1d0rA7 GLY 4 HA3 0.03 0.03 0.64 -0.51 4.01 4.20 1d0rA7 THR 5 H 0.03 0.07 -0.03 -0.55 8.28 7.80 1d0rA7 THR 5 HA -0.15 0.61 0.63 -0.75 4.39 4.73 1d0rA7 THR 5 HB -0.03 -0.11 0.07 -0.04 4.32 4.21 1d0rA7 THR 5 HG23 -0.14 -0.02 0.13 -0.04 1.22 1.14 1d0rA7 PHE 6 H -0.14 0.25 -0.12 -0.55 8.34 7.78 1d0rA7 PHE 6 HA 0.02 -0.21 0.40 -0.75 4.62 4.07 1d0rA7 PHE 6 HB2 0.02 0.07 0.06 -0.04 3.15 3.25 1d0rA7 PHE 6 HB3 0.02 0.05 0.01 -0.04 3.06 3.10 1d0rA7 PHE 6 HD2 0.02 -0.05 0.02 -0.04 7.28 7.23 1d0rA7 PHE 6 HE2 0.02 0.17 -0.04 -0.04 7.38 7.49 1d0rA7 PHE 6 HZ 0.02 0.05 0.05 -0.04 7.32 7.40 1d0rA7 THR 7 H 0.13 0.17 -0.26 -0.55 8.28 7.76 1d0rA7 THR 7 HA 0.06 0.03 0.37 -0.75 4.39 4.10 1d0rA7 THR 7 HB 0.01 0.03 0.02 -0.04 4.32 4.33 1d0rA7 THR 7 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1d0rA7 SER 8 H 0.04 0.43 -0.13 -0.55 8.46 8.25 1d0rA7 SER 8 HA 0.02 0.14 0.76 -0.75 4.49 4.66 1d0rA7 SER 8 HB2 -0.00 -0.00 0.07 -0.04 3.95 3.97 1d0rA7 SER 8 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1d0rA7 ASP 9 H 0.06 0.28 -0.12 -0.55 8.40 8.07 1d0rA7 ASP 9 HA 0.05 0.09 0.28 -0.75 4.63 4.30 1d0rA7 ASP 9 HB2 0.07 0.08 -0.14 -0.04 2.71 2.68 1d0rA7 ASP 9 HB3 0.17 -0.05 -0.72 -0.04 2.70 2.07 1d0rA7 VAL 10 H 0.16 -0.01 0.05 -0.55 8.24 7.89 1d0rA7 VAL 10 HA 0.10 0.02 0.36 -0.75 4.13 3.85 1d0rA7 VAL 10 HB 0.06 0.14 0.09 -0.04 2.12 2.36 1d0rA7 VAL 10 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1d0rA7 VAL 10 HG23 -0.17 -0.02 0.08 -0.04 0.95 0.80 1d0rA7 SER 11 H 0.06 0.36 -0.47 -0.55 8.46 7.86 1d0rA7 SER 11 HA 0.02 -0.05 0.33 -0.75 4.49 4.03 1d0rA7 SER 11 HB2 0.03 0.11 0.08 -0.04 3.95 4.14 1d0rA7 SER 11 HB3 0.02 -0.07 0.03 -0.04 3.93 3.86 1d0rA7 SER 12 H 0.05 0.72 -0.12 -0.55 8.46 8.56 1d0rA7 SER 12 HA 0.03 -0.07 0.40 -0.75 4.49 4.10 1d0rA7 SER 12 HB2 0.05 0.14 0.18 -0.04 3.95 4.27 1d0rA7 SER 12 HB3 0.02 -0.09 0.04 -0.04 3.93 3.87 1d0rA7 TYR 13 H 0.15 0.42 -0.22 -0.55 8.29 8.08 1d0rA7 TYR 13 HA -0.01 -0.02 0.40 -0.75 4.56 4.18 1d0rA7 TYR 13 HB2 -0.01 -0.04 0.14 -0.04 3.06 3.11 1d0rA7 TYR 13 HB3 -0.02 0.13 0.19 -0.04 2.98 3.24 1d0rA7 TYR 13 HD2 -0.02 -0.02 0.05 -0.04 7.15 7.11 1d0rA7 TYR 13 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1d0rA7 LEU 14 H 0.06 0.39 -0.09 -0.55 8.37 8.19 1d0rA7 LEU 14 HA -0.10 -0.01 0.42 -0.75 4.35 3.90 1d0rA7 LEU 14 HB2 -0.01 0.18 0.23 -0.04 1.64 1.99 1d0rA7 LEU 14 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.54 1d0rA7 LEU 14 HG -0.13 -0.02 0.02 -0.04 1.64 1.47 1d0rA7 LEU 14 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1d0rA7 LEU 14 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 1d0rA7 GLU 15 H 0.02 0.70 -0.01 -0.55 8.60 8.76 1d0rA7 GLU 15 HA -0.00 -0.04 0.35 -0.75 4.29 3.85 1d0rA7 GLU 15 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1d0rA7 GLU 15 HB3 0.01 0.17 0.19 -0.04 1.99 2.33 1d0rA7 GLU 15 HG2 -0.02 0.00 0.01 -0.04 2.34 2.30 1d0rA7 GLU 15 HG3 -0.02 -0.06 -0.05 -0.04 2.34 2.16 1d0rA7 GLY 16 H 0.04 0.62 -0.24 -0.55 8.43 8.30 1d0rA7 GLY 16 HA2 0.01 -0.09 0.42 -0.51 4.01 3.83 1d0rA7 GLY 16 HA3 0.05 0.10 0.34 -0.51 4.01 3.99 1d0rA7 GLN 17 H 0.03 0.47 -0.10 -0.55 8.47 8.32 1d0rA7 GLN 17 HA 0.01 -0.04 0.37 -0.75 4.36 3.95 1d0rA7 GLN 17 HB2 -0.03 -0.09 0.13 -0.04 2.15 2.12 1d0rA7 GLN 17 HB3 -0.04 0.07 0.24 -0.04 2.02 2.24 1d0rA7 GLN 17 HG2 -0.02 0.13 -0.07 -0.04 2.40 2.40 1d0rA7 GLN 17 HG3 -0.02 -0.07 -0.25 -0.04 2.39 2.01 1d0rA7 GLN 17 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1d0rA7 GLN 17 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.55 1d0rA7 ALA 18 H -0.00 0.46 -0.57 -0.55 8.40 7.74 1d0rA7 ALA 18 HA 0.01 0.09 0.75 -0.75 4.34 4.44 1d0rA7 ALA 18 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1d0rA7 ALA 19 H -0.01 0.70 0.24 -0.55 8.40 8.77 1d0rA7 ALA 19 HA -0.04 -0.06 0.39 -0.75 4.34 3.87 1d0rA7 ALA 19 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1d0rA7 LYS 20 H -0.05 0.44 -0.17 -0.55 8.42 8.09 1d0rA7 LYS 20 HA -0.08 -0.01 0.33 -0.75 4.32 3.80 1d0rA7 LYS 20 HB2 -0.05 -0.04 0.08 -0.04 1.87 1.82 1d0rA7 LYS 20 HB3 -0.04 0.10 0.05 -0.04 1.79 1.87 1d0rA7 LYS 20 HG2 -0.08 -0.04 -0.27 -0.04 1.46 1.02 1d0rA7 LYS 20 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1d0rA7 LYS 20 HD2 -0.04 0.07 -0.33 -0.04 1.69 1.35 1d0rA7 LYS 20 HD3 -0.10 -0.16 0.00 -0.04 1.68 1.39 1d0rA7 LYS 20 HE2 -0.02 -0.12 0.03 -0.04 2.99 2.84 1d0rA7 LYS 20 HE3 -0.01 -0.00 0.09 -0.04 2.99 3.03 1d0rA7 GLU 21 H -0.21 0.48 -0.40 -0.55 8.60 7.91 1d0rA7 GLU 21 HA -0.56 0.12 0.82 -0.75 4.29 3.91 1d0rA7 GLU 21 HB2 -0.52 -0.02 0.08 -0.04 2.09 1.59 1d0rA7 GLU 21 HB3 -0.18 0.03 0.05 -0.04 1.99 1.85 1d0rA7 GLU 21 HG2 -0.21 0.04 0.17 -0.04 2.34 2.29 1d0rA7 GLU 21 HG3 -0.13 -0.06 -0.04 -0.04 2.34 2.07 1d0rA7 PHE 22 H -0.36 0.32 0.13 -0.55 8.34 7.87 1d0rA7 PHE 22 HA -1.97 0.03 0.39 -0.75 4.62 2.31 1d0rA7 PHE 22 HB2 -0.21 0.01 0.11 -0.04 3.15 3.01 1d0rA7 PHE 22 HB3 -0.21 0.03 0.06 -0.04 3.06 2.90 1d0rA7 PHE 22 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 1d0rA7 PHE 22 HE2 0.15 0.01 -0.02 -0.04 7.38 7.48 1d0rA7 PHE 22 HZ 0.15 0.01 -0.01 -0.04 7.32 7.42 1d0rA7 ILE 23 H -0.20 0.59 -0.21 -0.55 8.25 7.88 1d0rA7 ILE 23 HA 0.00 0.01 0.25 -0.75 4.18 3.70 1d0rA7 ILE 23 HB -0.13 0.09 -0.16 -0.04 1.89 1.65 1d0rA7 ILE 23 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.34 1d0rA7 ILE 23 HG13 -0.06 0.04 -0.06 -0.04 1.21 1.09 1d0rA7 ILE 23 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 1d0rA7 ILE 23 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.56 1d0rA7 ALA 24 H -0.39 0.16 -0.60 -0.55 8.40 7.02 1d0rA7 ALA 24 HA -0.02 0.05 0.21 -0.75 4.34 3.82 1d0rA7 ALA 24 HB3 -0.22 0.15 0.03 -0.04 1.41 1.33 1d0rA7 TRP 25 H -0.19 0.51 -0.10 -0.55 7.97 7.64 1d0rA7 TRP 25 HA -0.09 -0.02 0.35 -0.75 4.62 4.10 1d0rA7 TRP 25 HB2 -0.26 0.15 0.12 -0.04 3.23 3.20 1d0rA7 TRP 25 HB3 -0.25 -0.05 0.02 -0.04 3.23 2.91 1d0rA7 TRP 25 HD1 -1.83 -0.02 0.04 -0.04 7.22 5.37 1d0rA7 TRP 25 HE1 -0.39 -0.04 -0.04 -0.04 10.20 9.69 1d0rA7 TRP 25 HE3 -0.09 -0.12 0.01 -0.04 7.59 7.35 1d0rA7 TRP 25 HZ2 -0.06 -0.03 -0.06 -0.04 7.44 7.25 1d0rA7 TRP 25 HZ3 -0.04 0.07 0.05 -0.04 7.13 7.16 1d0rA7 TRP 25 HH2 -0.04 -0.02 0.01 -0.04 7.19 7.11 1d0rA7 LEU 26 H 0.18 0.35 -0.46 -0.55 8.37 7.89 1d0rA7 LEU 26 HA 0.11 0.09 0.70 -0.75 4.35 4.49 1d0rA7 LEU 26 HB2 0.21 -0.07 -0.05 -0.04 1.64 1.69 1d0rA7 LEU 26 HB3 0.17 0.14 0.05 -0.04 1.64 1.96 1d0rA7 LEU 26 HG 0.09 0.03 -0.07 -0.04 1.64 1.64 1d0rA7 LEU 26 HD13 0.09 -0.01 0.06 -0.04 0.93 1.03 1d0rA7 LEU 26 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.95 1d0rA7 VAL 27 H 0.07 0.51 0.05 -0.55 8.24 8.32 1d0rA7 VAL 27 HA 0.04 0.05 0.68 -0.75 4.13 4.14 1d0rA7 VAL 27 HB 0.01 0.08 0.02 -0.04 2.12 2.19 1d0rA7 VAL 27 HG13 0.01 -0.04 -0.10 -0.04 0.97 0.81 1d0rA7 VAL 27 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 1d0rA7 LYS 28 H 0.07 0.39 -0.05 -0.55 8.42 8.28 1d0rA7 LYS 28 HA 0.05 0.03 0.23 -0.75 4.32 3.87 1d0rA7 LYS 28 HB2 0.03 -0.08 0.19 -0.04 1.87 1.96 1d0rA7 LYS 28 HB3 0.03 0.17 0.45 -0.04 1.79 2.40 1d0rA7 LYS 28 HG2 0.02 0.15 -0.04 -0.04 1.46 1.55 1d0rA7 LYS 28 HG3 0.03 -0.07 -0.36 -0.04 1.46 1.02 1d0rA7 LYS 28 HD2 0.02 -0.05 0.11 -0.04 1.69 1.74 1d0rA7 LYS 28 HD3 0.02 -0.00 0.05 -0.04 1.68 1.70 1d0rA7 LYS 28 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1d0rA7 LYS 28 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1d0rA7 GLY 29 H 0.10 0.31 -0.00 -0.55 8.43 8.29 1d0rA7 GLY 29 HA2 0.13 0.00 0.32 -0.51 4.01 3.94 1d0rA7 GLY 29 HA3 0.07 0.09 0.42 -0.51 4.01 4.08 1d0rA7 ARG 30 H 0.05 0.47 -0.87 -0.55 8.46 7.56 1d0rA7 ARG 30 HA -0.00 -0.00 0.16 -0.75 4.34 3.74 1d0rA7 ARG 30 HB2 0.06 0.25 0.16 -0.04 1.90 2.33 1d0rA7 ARG 30 HB3 0.04 -0.01 -0.13 -0.04 1.80 1.66 1d0rA7 ARG 30 HG2 0.02 -0.02 0.03 -0.04 1.67 1.65 1d0rA7 ARG 30 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1d0rA7 ARG 30 HD2 -0.03 0.00 0.13 -0.04 3.22 3.28 1d0rA7 ARG 30 HD3 -0.03 -0.04 0.05 -0.04 3.22 3.16