============================================================================= 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 -22.337 6.775 10.707 -99.200 -91.000 PHE 6 1.000 -15.939 3.255 13.255 -99.200 -91.000 TYR 13 0.840 -2.367 1.662 9.281 -99.200 -91.000 PHE 22 1.000 10.056 0.328 -1.131 -99.200 -91.000 TRP 25 1.040 13.464 -4.533 1.100 -99.200 -91.000 TRP6 25 1.020 13.544 -4.146 -1.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA2 HIS 1 HA -0.39 -0.03 0.07 -0.75 4.63 3.53 1d0rA2 HIS 1 HB2 0.03 -0.07 0.04 -0.04 3.26 3.22 1d0rA2 HIS 1 HB3 -0.04 0.01 0.05 -0.04 3.20 3.18 1d0rA2 HIS 1 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 1d0rA2 HIS 1 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 1d0rA2 ALA 2 H -0.04 0.09 -0.10 -0.55 8.40 7.80 1d0rA2 ALA 2 HA 0.19 0.03 0.29 -0.75 4.34 4.10 1d0rA2 ALA 2 HB3 -0.10 0.04 -0.06 -0.04 1.41 1.25 1d0rA2 GLU 3 H -0.01 0.54 0.37 -0.55 8.60 8.96 1d0rA2 GLU 3 HA -0.00 0.09 0.68 -0.75 4.29 4.30 1d0rA2 GLU 3 HB2 0.01 0.02 0.06 -0.04 2.09 2.13 1d0rA2 GLU 3 HB3 0.01 0.04 0.21 -0.04 1.99 2.20 1d0rA2 GLU 3 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 1d0rA2 GLU 3 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.14 1d0rA2 GLY 4 H -0.02 0.18 0.11 -0.55 8.43 8.17 1d0rA2 GLY 4 HA2 -0.06 -0.09 0.48 -0.51 4.01 3.83 1d0rA2 GLY 4 HA3 -0.05 0.08 0.39 -0.51 4.01 3.92 1d0rA2 THR 5 H -0.11 0.20 0.43 -0.55 8.28 8.25 1d0rA2 THR 5 HA -0.14 -0.03 0.25 -0.75 4.39 3.72 1d0rA2 THR 5 HB -0.29 0.24 0.32 -0.04 4.32 4.55 1d0rA2 THR 5 HG23 -1.54 -0.00 -0.39 -0.04 1.22 -0.76 1d0rA2 PHE 6 H -0.28 0.17 0.03 -0.55 8.34 7.71 1d0rA2 PHE 6 HA -0.00 -0.07 0.29 -0.75 4.62 4.08 1d0rA2 PHE 6 HB2 -0.00 0.07 0.14 -0.04 3.15 3.32 1d0rA2 PHE 6 HB3 -0.01 0.00 0.13 -0.04 3.06 3.14 1d0rA2 PHE 6 HD2 -0.00 0.08 0.04 -0.04 7.28 7.36 1d0rA2 PHE 6 HE2 -0.00 0.01 0.03 -0.04 7.38 7.37 1d0rA2 PHE 6 HZ 0.02 0.03 0.02 -0.04 7.32 7.35 1d0rA2 THR 7 H 0.05 -0.15 0.08 -0.55 8.28 7.71 1d0rA2 THR 7 HA 0.06 -0.02 0.42 -0.75 4.39 4.10 1d0rA2 THR 7 HB 0.02 0.12 0.21 -0.04 4.32 4.62 1d0rA2 THR 7 HG23 0.03 -0.04 0.01 -0.04 1.22 1.18 1d0rA2 SER 8 H -0.01 0.84 0.33 -0.55 8.46 9.07 1d0rA2 SER 8 HA 0.01 0.06 0.44 -0.75 4.49 4.23 1d0rA2 SER 8 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.93 1d0rA2 SER 8 HB3 -0.02 0.05 0.00 -0.04 3.93 3.92 1d0rA2 ASP 9 H -0.01 0.21 -0.04 -0.55 8.40 8.01 1d0rA2 ASP 9 HA 0.03 0.09 0.34 -0.75 4.63 4.33 1d0rA2 ASP 9 HB2 0.02 0.08 -0.05 -0.04 2.71 2.71 1d0rA2 ASP 9 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 1d0rA2 VAL 10 H 0.05 -0.02 -0.38 -0.55 8.24 7.34 1d0rA2 VAL 10 HA 0.12 0.01 0.30 -0.75 4.13 3.81 1d0rA2 VAL 10 HB 0.06 0.28 0.13 -0.04 2.12 2.54 1d0rA2 VAL 10 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 1d0rA2 VAL 10 HG23 0.07 -0.04 -0.02 -0.04 0.95 0.91 1d0rA2 SER 11 H 0.04 0.42 -0.18 -0.55 8.46 8.20 1d0rA2 SER 11 HA 0.03 -0.02 0.39 -0.75 4.49 4.13 1d0rA2 SER 11 HB2 0.02 0.12 0.15 -0.04 3.95 4.20 1d0rA2 SER 11 HB3 0.01 -0.06 0.08 -0.04 3.93 3.93 1d0rA2 SER 12 H 0.05 0.40 -0.23 -0.55 8.46 8.13 1d0rA2 SER 12 HA 0.01 0.05 0.69 -0.75 4.49 4.49 1d0rA2 SER 12 HB2 0.03 -0.04 0.05 -0.04 3.95 3.96 1d0rA2 SER 12 HB3 0.02 -0.01 0.09 -0.04 3.93 4.00 1d0rA2 TYR 13 H 0.15 0.59 0.08 -0.55 8.29 8.56 1d0rA2 TYR 13 HA 0.01 -0.01 0.38 -0.75 4.56 4.18 1d0rA2 TYR 13 HB2 0.02 -0.04 0.00 -0.04 3.06 3.00 1d0rA2 TYR 13 HB3 0.02 0.03 0.05 -0.04 2.98 3.03 1d0rA2 TYR 13 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.03 1d0rA2 TYR 13 HE2 0.02 0.02 -0.06 -0.04 6.85 6.78 1d0rA2 LEU 14 H 0.06 0.73 -0.32 -0.55 8.37 8.29 1d0rA2 LEU 14 HA -0.05 -0.00 0.35 -0.75 4.35 3.89 1d0rA2 LEU 14 HB2 -0.01 0.18 0.13 -0.04 1.64 1.90 1d0rA2 LEU 14 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 1d0rA2 LEU 14 HG 0.05 0.16 -0.17 -0.04 1.64 1.64 1d0rA2 LEU 14 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 1d0rA2 LEU 14 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1d0rA2 GLU 15 H -0.05 0.35 -0.10 -0.55 8.60 8.26 1d0rA2 GLU 15 HA -0.07 -0.02 0.49 -0.75 4.29 3.94 1d0rA2 GLU 15 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 1d0rA2 GLU 15 HB3 -0.04 0.15 0.20 -0.04 1.99 2.26 1d0rA2 GLU 15 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.27 1d0rA2 GLU 15 HG3 -0.05 -0.00 -0.25 -0.04 2.34 1.99 1d0rA2 GLY 16 H -0.13 0.60 -0.22 -0.55 8.43 8.13 1d0rA2 GLY 16 HA2 -0.12 -0.08 0.31 -0.51 4.01 3.61 1d0rA2 GLY 16 HA3 -0.34 -0.00 0.33 -0.51 4.01 3.48 1d0rA2 GLN 17 H -0.29 0.40 -1.07 -0.55 8.47 6.96 1d0rA2 GLN 17 HA -0.17 0.04 0.73 -0.75 4.36 4.21 1d0rA2 GLN 17 HB2 -0.13 0.15 0.27 -0.04 2.15 2.39 1d0rA2 GLN 17 HB3 -0.08 -0.07 0.06 -0.04 2.02 1.88 1d0rA2 GLN 17 HG2 -0.62 0.23 -0.06 -0.04 2.40 1.90 1d0rA2 GLN 17 HG3 -0.09 -0.07 0.00 -0.04 2.39 2.19 1d0rA2 GLN 17 HE21 0.15 -0.02 -0.03 -0.04 6.97 7.03 1d0rA2 GLN 17 HE22 0.21 -0.02 -0.03 -0.04 7.69 7.81 1d0rA2 ALA 18 H -0.10 0.38 0.24 -0.55 8.40 8.38 1d0rA2 ALA 18 HA -0.03 0.00 0.36 -0.75 4.34 3.92 1d0rA2 ALA 18 HB3 -0.06 0.02 0.17 -0.04 1.41 1.50 1d0rA2 ALA 19 H -0.05 0.75 -0.19 -0.55 8.40 8.37 1d0rA2 ALA 19 HA 0.05 -0.02 0.32 -0.75 4.34 3.94 1d0rA2 ALA 19 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 1d0rA2 LYS 20 H -0.01 0.39 -0.37 -0.55 8.42 7.87 1d0rA2 LYS 20 HA 0.05 -0.03 0.46 -0.75 4.32 4.05 1d0rA2 LYS 20 HB2 0.00 0.07 0.18 -0.04 1.87 2.08 1d0rA2 LYS 20 HB3 0.03 -0.06 0.06 -0.04 1.79 1.77 1d0rA2 LYS 20 HG2 0.02 -0.09 0.09 -0.04 1.46 1.44 1d0rA2 LYS 20 HG3 -0.03 0.32 0.29 -0.04 1.46 1.99 1d0rA2 LYS 20 HD2 0.02 -0.04 0.10 -0.04 1.69 1.73 1d0rA2 LYS 20 HD3 0.04 -0.06 0.05 -0.04 1.68 1.67 1d0rA2 LYS 20 HE2 0.13 -0.07 0.02 -0.04 2.99 3.02 1d0rA2 LYS 20 HE3 0.07 -0.05 0.06 -0.04 2.99 3.03 1d0rA2 GLU 21 H 0.02 0.58 -0.05 -0.55 8.60 8.60 1d0rA2 GLU 21 HA 0.03 -0.00 0.27 -0.75 4.29 3.83 1d0rA2 GLU 21 HB2 -0.00 0.07 0.14 -0.04 2.09 2.26 1d0rA2 GLU 21 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 1d0rA2 GLU 21 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.27 1d0rA2 GLU 21 HG3 -0.01 0.12 -0.11 -0.04 2.34 2.31 1d0rA2 PHE 22 H 0.16 0.37 -0.85 -0.55 8.34 7.46 1d0rA2 PHE 22 HA 0.06 0.05 0.73 -0.75 4.62 4.71 1d0rA2 PHE 22 HB2 -0.07 -0.04 -0.01 -0.04 3.15 2.99 1d0rA2 PHE 22 HB3 0.01 0.11 0.17 -0.04 3.06 3.31 1d0rA2 PHE 22 HD2 -0.04 0.03 -0.02 -0.04 7.28 7.22 1d0rA2 PHE 22 HE2 0.25 0.00 -0.02 -0.04 7.38 7.57 1d0rA2 PHE 22 HZ 0.19 0.00 -0.01 -0.04 7.32 7.46 1d0rA2 ILE 23 H 0.22 0.74 0.24 -0.55 8.25 8.91 1d0rA2 ILE 23 HA -0.09 -0.04 0.40 -0.75 4.18 3.70 1d0rA2 ILE 23 HB 0.07 0.06 0.22 -0.04 1.89 2.20 1d0rA2 ILE 23 HG12 0.18 -0.06 0.08 -0.04 1.49 1.65 1d0rA2 ILE 23 HG13 0.29 0.11 0.18 -0.04 1.21 1.75 1d0rA2 ILE 23 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.87 1d0rA2 ILE 23 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.84 1d0rA2 ALA 24 H 0.03 0.71 -0.35 -0.55 8.40 8.24 1d0rA2 ALA 24 HA -0.01 0.10 0.59 -0.75 4.34 4.26 1d0rA2 ALA 24 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1d0rA2 TRP 25 H -0.03 0.41 -0.85 -0.55 7.97 6.95 1d0rA2 TRP 25 HA -0.10 0.05 0.87 -0.75 4.62 4.69 1d0rA2 TRP 25 HB2 -0.15 0.29 0.24 -0.04 3.23 3.57 1d0rA2 TRP 25 HB3 -0.50 0.00 0.34 -0.04 3.23 3.03 1d0rA2 TRP 25 HD1 -0.04 -0.21 0.14 -0.04 7.22 7.07 1d0rA2 TRP 25 HE1 -0.01 0.47 -0.03 -0.04 10.20 10.59 1d0rA2 TRP 25 HE3 -0.41 0.00 0.09 -0.04 7.59 7.23 1d0rA2 TRP 25 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 1d0rA2 TRP 25 HZ3 0.24 -0.01 0.02 -0.04 7.13 7.34 1d0rA2 TRP 25 HH2 0.07 -0.01 0.00 -0.04 7.19 7.20 1d0rA2 LEU 26 H -0.19 0.34 0.18 -0.55 8.37 8.16 1d0rA2 LEU 26 HA -0.85 0.06 0.36 -0.75 4.35 3.17 1d0rA2 LEU 26 HB2 -0.32 0.02 0.14 -0.04 1.64 1.44 1d0rA2 LEU 26 HB3 -0.38 0.01 0.17 -0.04 1.64 1.41 1d0rA2 LEU 26 HG -0.17 0.03 -0.17 -0.04 1.64 1.29 1d0rA2 LEU 26 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1d0rA2 LEU 26 HD23 -0.39 -0.02 0.06 -0.04 0.89 0.49 1d0rA2 VAL 27 H -0.20 0.09 -0.94 -0.55 8.24 6.64 1d0rA2 VAL 27 HA -0.13 0.17 0.75 -0.75 4.13 4.17 1d0rA2 VAL 27 HB -0.07 0.07 0.02 -0.04 2.12 2.09 1d0rA2 VAL 27 HG13 -0.05 -0.01 0.10 -0.04 0.97 0.97 1d0rA2 VAL 27 HG23 -0.09 -0.02 -0.10 -0.04 0.95 0.71 1d0rA2 LYS 28 H -0.20 0.27 -0.07 -0.55 8.42 7.87 1d0rA2 LYS 28 HA -0.07 0.12 0.63 -0.75 4.32 4.24 1d0rA2 LYS 28 HB2 -0.04 0.02 -0.03 -0.04 1.87 1.78 1d0rA2 LYS 28 HB3 -0.03 -0.02 -0.05 -0.04 1.79 1.66 1d0rA2 LYS 28 HG2 -0.04 0.19 -0.09 -0.04 1.46 1.48 1d0rA2 LYS 28 HG3 -0.05 -0.19 -0.76 -0.04 1.46 0.41 1d0rA2 LYS 28 HD2 0.00 0.15 -0.07 -0.04 1.69 1.73 1d0rA2 LYS 28 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 1d0rA2 LYS 28 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1d0rA2 LYS 28 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.89 1d0rA2 GLY 29 H -0.21 0.51 0.26 -0.55 8.43 8.44 1d0rA2 GLY 29 HA2 -0.28 -0.01 0.27 -0.51 4.01 3.48 1d0rA2 GLY 29 HA3 -0.11 0.14 0.76 -0.51 4.01 4.29 1d0rA2 ARG 30 H -0.04 0.04 0.11 -0.55 8.46 8.01 1d0rA2 ARG 30 HA 0.11 0.24 0.67 -0.75 4.34 4.61 1d0rA2 ARG 30 HB2 0.07 0.00 -0.11 -0.04 1.90 1.83 1d0rA2 ARG 30 HB3 0.23 0.11 0.20 -0.04 1.80 2.29 1d0rA2 ARG 30 HG2 0.10 -0.03 0.07 -0.04 1.67 1.77 1d0rA2 ARG 30 HG3 0.06 -0.01 0.01 -0.04 1.67 1.70 1d0rA2 ARG 30 HD2 0.06 -0.06 0.03 -0.04 3.22 3.21 1d0rA2 ARG 30 HD3 0.08 0.11 0.06 -0.04 3.22 3.43