============================================================================= 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 -22.544 -3.957 9.869 -99.200 -91.000 PHE 6 1.000 -13.049 6.685 5.071 -99.200 -91.000 TYR 13 0.840 -7.125 -1.037 10.770 -99.200 -91.000 PHE 22 1.000 8.483 1.821 -0.743 -99.200 -91.000 TRP 25 1.040 9.254 -4.202 1.174 -99.200 -91.000 TRP6 25 1.020 8.814 -4.861 -1.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA12 HIS 1 HA 0.01 -0.10 0.18 -0.75 4.63 3.97 1d0rA12 HIS 1 HB2 0.00 0.03 0.05 -0.04 3.26 3.31 1d0rA12 HIS 1 HB3 0.00 0.04 -0.04 -0.04 3.20 3.16 1d0rA12 HIS 1 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 1d0rA12 HIS 1 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 1d0rA12 ALA 2 H -0.32 0.09 -0.00 -0.55 8.40 7.63 1d0rA12 ALA 2 HA -0.33 0.03 0.34 -0.75 4.34 3.63 1d0rA12 ALA 2 HB3 -0.09 0.04 0.20 -0.04 1.41 1.52 1d0rA12 GLU 3 H 0.01 0.34 -0.33 -0.55 8.60 8.07 1d0rA12 GLU 3 HA 0.04 0.08 0.31 -0.75 4.29 3.97 1d0rA12 GLU 3 HB2 0.08 0.01 -0.04 -0.04 2.09 2.10 1d0rA12 GLU 3 HB3 0.05 0.12 0.04 -0.04 1.99 2.16 1d0rA12 GLU 3 HG2 0.09 -0.04 -0.04 -0.04 2.34 2.31 1d0rA12 GLU 3 HG3 0.07 0.11 -0.03 -0.04 2.34 2.44 1d0rA12 GLY 4 H 0.08 0.03 -0.36 -0.55 8.43 7.64 1d0rA12 GLY 4 HA2 0.06 -0.01 0.32 -0.51 4.01 3.88 1d0rA12 GLY 4 HA3 0.08 0.07 0.25 -0.51 4.01 3.90 1d0rA12 THR 5 H 0.04 0.42 -0.33 -0.55 8.28 7.85 1d0rA12 THR 5 HA 0.04 -0.01 0.42 -0.75 4.39 4.09 1d0rA12 THR 5 HB 0.06 -0.03 0.05 -0.04 4.32 4.36 1d0rA12 THR 5 HG23 0.01 0.07 0.06 -0.04 1.22 1.31 1d0rA12 PHE 6 H 0.17 0.56 -0.27 -0.55 8.34 8.24 1d0rA12 PHE 6 HA 0.01 0.18 0.80 -0.75 4.62 4.85 1d0rA12 PHE 6 HB2 0.01 0.04 0.03 -0.04 3.15 3.19 1d0rA12 PHE 6 HB3 0.02 0.00 0.07 -0.04 3.06 3.11 1d0rA12 PHE 6 HD2 0.01 0.03 0.06 -0.04 7.28 7.34 1d0rA12 PHE 6 HE2 -0.00 0.03 0.01 -0.04 7.38 7.38 1d0rA12 PHE 6 HZ -0.01 0.03 0.01 -0.04 7.32 7.32 1d0rA12 THR 7 H 0.00 0.71 -0.16 -0.55 8.28 8.29 1d0rA12 THR 7 HA -0.02 -0.02 0.36 -0.75 4.39 3.95 1d0rA12 THR 7 HB -0.03 0.13 0.12 -0.04 4.32 4.50 1d0rA12 THR 7 HG23 -0.09 0.02 -0.11 -0.04 1.22 0.99 1d0rA12 SER 8 H -0.42 0.19 -0.39 -0.55 8.46 7.30 1d0rA12 SER 8 HA -0.18 0.00 0.45 -0.75 4.49 4.01 1d0rA12 SER 8 HB2 -1.12 0.11 0.14 -0.04 3.95 3.03 1d0rA12 SER 8 HB3 -0.31 -0.03 0.06 -0.04 3.93 3.62 1d0rA12 ASP 9 H -0.29 0.65 -0.27 -0.55 8.40 7.94 1d0rA12 ASP 9 HA 0.10 0.02 0.34 -0.75 4.63 4.34 1d0rA12 ASP 9 HB2 0.24 0.02 -0.02 -0.04 2.71 2.91 1d0rA12 ASP 9 HB3 0.29 0.13 -0.01 -0.04 2.70 3.07 1d0rA12 VAL 10 H 0.05 0.24 -0.18 -0.55 8.24 7.80 1d0rA12 VAL 10 HA 0.14 0.02 0.36 -0.75 4.13 3.89 1d0rA12 VAL 10 HB 0.00 0.12 0.13 -0.04 2.12 2.33 1d0rA12 VAL 10 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1d0rA12 VAL 10 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 1d0rA12 SER 11 H -0.00 0.28 -0.31 -0.55 8.46 7.89 1d0rA12 SER 11 HA 0.01 0.01 0.43 -0.75 4.49 4.19 1d0rA12 SER 11 HB2 -0.05 -0.02 0.18 -0.04 3.95 4.02 1d0rA12 SER 11 HB3 -0.05 0.04 0.18 -0.04 3.93 4.06 1d0rA12 SER 12 H -0.00 0.77 0.05 -0.55 8.46 8.74 1d0rA12 SER 12 HA -0.03 -0.16 0.42 -0.75 4.49 3.96 1d0rA12 SER 12 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 1d0rA12 SER 12 HB3 -0.02 0.24 0.22 -0.04 3.93 4.33 1d0rA12 TYR 13 H 0.14 0.58 -0.22 -0.55 8.29 8.24 1d0rA12 TYR 13 HA 0.01 -0.03 0.34 -0.75 4.56 4.13 1d0rA12 TYR 13 HB2 0.00 0.28 0.16 -0.04 3.06 3.46 1d0rA12 TYR 13 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 1d0rA12 TYR 13 HD2 0.01 0.09 -0.06 -0.04 7.15 7.15 1d0rA12 TYR 13 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 1d0rA12 LEU 14 H 0.09 0.50 -0.46 -0.55 8.37 7.95 1d0rA12 LEU 14 HA 0.05 0.06 0.77 -0.75 4.35 4.48 1d0rA12 LEU 14 HB2 0.03 0.17 0.28 -0.04 1.64 2.07 1d0rA12 LEU 14 HB3 0.02 -0.06 0.06 -0.04 1.64 1.61 1d0rA12 LEU 14 HG 0.04 -0.02 0.03 -0.04 1.64 1.65 1d0rA12 LEU 14 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 1d0rA12 LEU 14 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1d0rA12 GLU 15 H -0.00 0.62 0.16 -0.55 8.60 8.83 1d0rA12 GLU 15 HA -0.05 0.00 0.37 -0.75 4.29 3.86 1d0rA12 GLU 15 HB2 -0.04 -0.12 0.12 -0.04 2.09 2.01 1d0rA12 GLU 15 HB3 -0.05 0.02 0.01 -0.04 1.99 1.92 1d0rA12 GLU 15 HG2 -0.04 0.01 -0.00 -0.04 2.34 2.26 1d0rA12 GLU 15 HG3 -0.02 0.16 -0.03 -0.04 2.34 2.40 1d0rA12 GLY 16 H -0.04 0.19 0.14 -0.55 8.43 8.17 1d0rA12 GLY 16 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.74 1d0rA12 GLY 16 HA3 -0.07 0.04 0.22 -0.51 4.01 3.68 1d0rA12 GLN 17 H -0.02 0.22 -0.88 -0.55 8.47 7.24 1d0rA12 GLN 17 HA -0.00 0.04 0.60 -0.75 4.36 4.23 1d0rA12 GLN 17 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 1d0rA12 GLN 17 HB3 0.02 0.17 0.23 -0.04 2.02 2.40 1d0rA12 GLN 17 HG2 0.04 -0.07 -0.03 -0.04 2.40 2.30 1d0rA12 GLN 17 HG3 0.03 -0.07 0.04 -0.04 2.39 2.35 1d0rA12 GLN 17 HE21 0.08 0.66 0.27 -0.04 6.97 7.94 1d0rA12 GLN 17 HE22 0.08 -0.11 0.06 -0.04 7.69 7.68 1d0rA12 ALA 18 H 0.01 0.68 0.22 -0.55 8.40 8.76 1d0rA12 ALA 18 HA 0.02 -0.08 0.40 -0.75 4.34 3.93 1d0rA12 ALA 18 HB3 -0.04 0.01 0.12 -0.04 1.41 1.47 1d0rA12 ALA 19 H -0.03 0.61 -0.31 -0.55 8.40 8.12 1d0rA12 ALA 19 HA -0.05 -0.05 0.35 -0.75 4.34 3.83 1d0rA12 ALA 19 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1d0rA12 LYS 20 H 0.03 0.61 -0.31 -0.55 8.42 8.20 1d0rA12 LYS 20 HA 0.06 0.04 0.59 -0.75 4.32 4.26 1d0rA12 LYS 20 HB2 0.05 -0.03 0.05 -0.04 1.87 1.90 1d0rA12 LYS 20 HB3 0.04 -0.03 0.08 -0.04 1.79 1.84 1d0rA12 LYS 20 HG2 0.02 0.34 0.17 -0.04 1.46 1.95 1d0rA12 LYS 20 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 1d0rA12 LYS 20 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 1d0rA12 LYS 20 HD3 0.02 -0.13 -0.14 -0.04 1.68 1.38 1d0rA12 LYS 20 HE2 0.00 -0.06 0.06 -0.04 2.99 2.96 1d0rA12 LYS 20 HE3 -0.00 -0.07 0.03 -0.04 2.99 2.91 1d0rA12 GLU 21 H 0.07 0.20 0.04 -0.55 8.60 8.36 1d0rA12 GLU 21 HA 0.15 -0.00 0.39 -0.75 4.29 4.08 1d0rA12 GLU 21 HB2 0.11 -0.02 0.13 -0.04 2.09 2.27 1d0rA12 GLU 21 HB3 0.07 0.10 0.22 -0.04 1.99 2.33 1d0rA12 GLU 21 HG2 0.28 0.01 -0.25 -0.04 2.34 2.34 1d0rA12 GLU 21 HG3 0.36 -0.02 0.04 -0.04 2.34 2.69 1d0rA12 PHE 22 H 0.11 0.62 -0.36 -0.55 8.34 8.15 1d0rA12 PHE 22 HA -0.32 -0.00 0.33 -0.75 4.62 3.87 1d0rA12 PHE 22 HB2 -0.27 -0.04 -0.05 -0.04 3.15 2.75 1d0rA12 PHE 22 HB3 -0.10 0.17 0.04 -0.04 3.06 3.12 1d0rA12 PHE 22 HD2 -0.28 0.02 -0.16 -0.04 7.28 6.82 1d0rA12 PHE 22 HE2 -0.11 -0.00 -0.05 -0.04 7.38 7.18 1d0rA12 PHE 22 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 1d0rA12 ILE 23 H 0.18 0.37 -0.21 -0.55 8.25 8.04 1d0rA12 ILE 23 HA 0.13 -0.01 0.36 -0.75 4.18 3.91 1d0rA12 ILE 23 HB 0.08 0.16 0.26 -0.04 1.89 2.35 1d0rA12 ILE 23 HG12 0.12 -0.07 0.09 -0.04 1.49 1.59 1d0rA12 ILE 23 HG13 0.14 0.29 0.25 -0.04 1.21 1.84 1d0rA12 ILE 23 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.88 1d0rA12 ILE 23 HD13 0.05 -0.04 0.06 -0.04 0.88 0.91 1d0rA12 ALA 24 H 0.10 0.51 -0.18 -0.55 8.40 8.28 1d0rA12 ALA 24 HA 0.05 -0.05 0.37 -0.75 4.34 3.94 1d0rA12 ALA 24 HB3 0.10 0.04 0.10 -0.04 1.41 1.61 1d0rA12 TRP 25 H 0.30 0.75 -0.00 -0.55 7.97 8.47 1d0rA12 TRP 25 HA -0.09 -0.03 0.32 -0.75 4.62 4.06 1d0rA12 TRP 25 HB2 -0.35 0.19 0.22 -0.04 3.23 3.25 1d0rA12 TRP 25 HB3 -0.33 -0.03 -0.06 -0.04 3.23 2.77 1d0rA12 TRP 25 HD1 -0.03 0.17 -0.05 -0.04 7.22 7.27 1d0rA12 TRP 25 HE1 0.01 -0.05 -0.05 -0.04 10.20 10.07 1d0rA12 TRP 25 HE3 -0.17 0.04 -0.08 -0.04 7.59 7.34 1d0rA12 TRP 25 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 1d0rA12 TRP 25 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 1d0rA12 TRP 25 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.12 1d0rA12 LEU 26 H -0.01 0.37 -0.39 -0.55 8.37 7.78 1d0rA12 LEU 26 HA -0.02 0.09 0.51 -0.75 4.35 4.18 1d0rA12 LEU 26 HB2 -0.10 0.12 0.12 -0.04 1.64 1.74 1d0rA12 LEU 26 HB3 -0.03 -0.07 0.00 -0.04 1.64 1.49 1d0rA12 LEU 26 HG -0.04 0.01 -0.14 -0.04 1.64 1.42 1d0rA12 LEU 26 HD13 -0.87 -0.00 -0.01 -0.04 0.93 0.01 1d0rA12 LEU 26 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 1d0rA12 VAL 27 H 0.00 0.67 0.17 -0.55 8.24 8.53 1d0rA12 VAL 27 HA 0.01 -0.07 0.45 -0.75 4.13 3.76 1d0rA12 VAL 27 HB 0.02 0.05 0.14 -0.04 2.12 2.29 1d0rA12 VAL 27 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.85 1d0rA12 VAL 27 HG23 0.02 0.00 0.06 -0.04 0.95 1.00 1d0rA12 LYS 28 H -0.01 0.71 -0.33 -0.55 8.42 8.25 1d0rA12 LYS 28 HA -0.02 0.04 0.60 -0.75 4.32 4.19 1d0rA12 LYS 28 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.84 1d0rA12 LYS 28 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 1d0rA12 LYS 28 HG2 -0.03 -0.11 -0.23 -0.04 1.46 1.05 1d0rA12 LYS 28 HG3 -0.05 0.23 -0.16 -0.04 1.46 1.44 1d0rA12 LYS 28 HD2 -0.08 -0.03 0.10 -0.04 1.69 1.65 1d0rA12 LYS 28 HD3 -0.08 -0.09 -0.01 -0.04 1.68 1.46 1d0rA12 LYS 28 HE2 -0.22 -0.09 0.02 -0.04 2.99 2.66 1d0rA12 LYS 28 HE3 -0.24 -0.06 -0.01 -0.04 2.99 2.64 1d0rA12 GLY 29 H -0.02 0.35 -0.20 -0.55 8.43 8.01 1d0rA12 GLY 29 HA2 -0.02 -0.08 0.29 -0.51 4.01 3.69 1d0rA12 GLY 29 HA3 -0.04 0.18 0.86 -0.51 4.01 4.50 1d0rA12 ARG 30 H -0.01 0.44 0.08 -0.55 8.46 8.41 1d0rA12 ARG 30 HA -0.01 0.18 0.69 -0.75 4.34 4.44 1d0rA12 ARG 30 HB2 -0.01 0.05 -0.05 -0.04 1.90 1.86 1d0rA12 ARG 30 HB3 -0.01 0.08 0.08 -0.04 1.80 1.92 1d0rA12 ARG 30 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 1d0rA12 ARG 30 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1d0rA12 ARG 30 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1d0rA12 ARG 30 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15