============================================================================= 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 -13.789 2.137 3.522 -99.200 -91.000 PHE 6 1.000 -5.690 2.421 12.298 -99.200 -91.000 TYR 13 0.840 -2.337 -0.615 9.427 -99.200 -91.000 PHE 22 1.000 9.226 -4.212 -0.523 -99.200 -91.000 TRP 25 1.040 15.331 -3.347 1.163 -99.200 -91.000 TRP6 25 1.020 15.169 -2.796 -1.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA15 HIS 1 HA 0.01 0.02 0.26 -0.75 4.63 4.17 1d0rA15 HIS 1 HB2 0.01 -0.10 0.10 -0.04 3.26 3.24 1d0rA15 HIS 1 HB3 0.01 0.08 -0.04 -0.04 3.20 3.21 1d0rA15 HIS 1 HD2 0.01 0.01 0.10 -0.04 6.97 7.04 1d0rA15 HIS 1 HE1 0.00 0.07 -0.03 -0.04 7.75 7.74 1d0rA15 ALA 2 H 0.09 0.02 0.16 -0.55 8.40 8.13 1d0rA15 ALA 2 HA 0.04 0.23 0.84 -0.75 4.34 4.70 1d0rA15 ALA 2 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1d0rA15 GLU 3 H 0.05 -0.05 0.17 -0.55 8.60 8.22 1d0rA15 GLU 3 HA 0.03 0.17 0.58 -0.75 4.29 4.31 1d0rA15 GLU 3 HB2 0.03 0.06 0.07 -0.04 2.09 2.20 1d0rA15 GLU 3 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1d0rA15 GLU 3 HG2 0.04 0.08 -0.27 -0.04 2.34 2.14 1d0rA15 GLU 3 HG3 0.03 0.03 -0.05 -0.04 2.34 2.31 1d0rA15 GLY 4 H 0.05 0.00 -0.16 -0.55 8.43 7.78 1d0rA15 GLY 4 HA2 0.04 0.07 0.14 -0.51 4.01 3.75 1d0rA15 GLY 4 HA3 0.04 0.13 0.62 -0.51 4.01 4.29 1d0rA15 THR 5 H 0.05 0.19 0.11 -0.55 8.28 8.08 1d0rA15 THR 5 HA 0.10 0.12 0.82 -0.75 4.39 4.67 1d0rA15 THR 5 HB 0.06 0.06 0.05 -0.04 4.32 4.45 1d0rA15 THR 5 HG23 0.10 0.00 0.06 -0.04 1.22 1.34 1d0rA15 PHE 6 H 0.10 0.09 0.14 -0.55 8.34 8.13 1d0rA15 PHE 6 HA -0.05 -0.05 0.19 -0.75 4.62 3.95 1d0rA15 PHE 6 HB2 -0.06 -0.05 -0.22 -0.04 3.15 2.77 1d0rA15 PHE 6 HB3 -0.09 0.21 0.15 -0.04 3.06 3.29 1d0rA15 PHE 6 HD2 -0.20 -0.00 0.06 -0.04 7.28 7.10 1d0rA15 PHE 6 HE2 -0.43 0.02 0.01 -0.04 7.38 6.93 1d0rA15 PHE 6 HZ -0.17 0.03 -0.00 -0.04 7.32 7.13 1d0rA15 THR 7 H -0.02 -0.15 -0.27 -0.55 8.28 7.29 1d0rA15 THR 7 HA 0.03 0.29 0.72 -0.75 4.39 4.68 1d0rA15 THR 7 HB 0.01 0.04 -0.09 -0.04 4.32 4.24 1d0rA15 THR 7 HG23 0.05 0.02 -0.52 -0.04 1.22 0.74 1d0rA15 SER 8 H -0.16 0.15 0.17 -0.55 8.46 8.07 1d0rA15 SER 8 HA -0.17 0.10 0.74 -0.75 4.49 4.41 1d0rA15 SER 8 HB2 -1.19 0.04 0.04 -0.04 3.95 2.80 1d0rA15 SER 8 HB3 -0.27 0.06 0.12 -0.04 3.93 3.80 1d0rA15 ASP 9 H -0.21 -0.20 0.12 -0.55 8.40 7.55 1d0rA15 ASP 9 HA -0.03 0.21 0.49 -0.75 4.63 4.54 1d0rA15 ASP 9 HB2 0.06 0.21 0.21 -0.04 2.71 3.15 1d0rA15 ASP 9 HB3 -0.04 -0.29 0.19 -0.04 2.70 2.51 1d0rA15 VAL 10 H -0.07 0.20 0.12 -0.55 8.24 7.95 1d0rA15 VAL 10 HA -0.09 0.11 0.31 -0.75 4.13 3.70 1d0rA15 VAL 10 HB -0.40 0.08 -0.37 -0.04 2.12 1.39 1d0rA15 VAL 10 HG13 -0.23 0.03 0.04 -0.04 0.97 0.77 1d0rA15 VAL 10 HG23 -0.68 -0.01 -0.05 -0.04 0.95 0.17 1d0rA15 SER 11 H -0.06 0.02 -0.83 -0.55 8.46 7.05 1d0rA15 SER 11 HA -0.03 0.10 0.28 -0.75 4.49 4.08 1d0rA15 SER 11 HB2 -0.03 0.18 0.19 -0.04 3.95 4.25 1d0rA15 SER 11 HB3 -0.02 0.03 0.17 -0.04 3.93 4.06 1d0rA15 SER 12 H -0.09 0.58 -0.14 -0.55 8.46 8.27 1d0rA15 SER 12 HA -0.06 0.19 0.58 -0.75 4.49 4.45 1d0rA15 SER 12 HB2 -0.04 0.04 0.16 -0.04 3.95 4.06 1d0rA15 SER 12 HB3 -0.04 -0.00 0.25 -0.04 3.93 4.10 1d0rA15 TYR 13 H -0.05 0.41 -0.75 -0.55 8.29 7.35 1d0rA15 TYR 13 HA -0.26 0.05 0.11 -0.75 4.56 3.71 1d0rA15 TYR 13 HB2 -0.33 0.01 -0.24 -0.04 3.06 2.47 1d0rA15 TYR 13 HB3 -0.11 0.09 -0.38 -0.04 2.98 2.54 1d0rA15 TYR 13 HD2 -0.09 0.02 -0.01 -0.04 7.15 7.03 1d0rA15 TYR 13 HE2 0.07 -0.00 -0.01 -0.04 6.85 6.87 1d0rA15 LEU 14 H -0.03 0.27 -0.56 -0.55 8.37 7.50 1d0rA15 LEU 14 HA -0.04 0.05 0.34 -0.75 4.35 3.95 1d0rA15 LEU 14 HB2 -0.02 0.11 -0.02 -0.04 1.64 1.67 1d0rA15 LEU 14 HB3 -0.10 0.06 -0.20 -0.04 1.64 1.36 1d0rA15 LEU 14 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 1d0rA15 LEU 14 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 1d0rA15 LEU 14 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1d0rA15 GLU 15 H -0.06 0.50 -0.12 -0.55 8.60 8.37 1d0rA15 GLU 15 HA -0.06 0.06 0.39 -0.75 4.29 3.93 1d0rA15 GLU 15 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 1d0rA15 GLU 15 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.94 1d0rA15 GLU 15 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1d0rA15 GLU 15 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.31 1d0rA15 GLY 16 H -0.16 0.62 -0.13 -0.55 8.43 8.21 1d0rA15 GLY 16 HA2 -0.36 0.04 0.30 -0.51 4.01 3.48 1d0rA15 GLY 16 HA3 -0.13 -0.03 0.43 -0.51 4.01 3.76 1d0rA15 GLN 17 H -0.39 0.60 -0.19 -0.55 8.47 7.94 1d0rA15 GLN 17 HA -0.13 0.07 0.39 -0.75 4.36 3.94 1d0rA15 GLN 17 HB2 -0.08 -0.04 0.13 -0.04 2.15 2.12 1d0rA15 GLN 17 HB3 -0.28 0.07 0.06 -0.04 2.02 1.83 1d0rA15 GLN 17 HG2 -0.15 0.02 -0.21 -0.04 2.40 2.03 1d0rA15 GLN 17 HG3 -0.09 -0.04 -0.01 -0.04 2.39 2.21 1d0rA15 GLN 17 HE21 -1.22 0.46 0.08 -0.04 6.97 6.25 1d0rA15 GLN 17 HE22 -2.29 -0.02 -0.00 -0.04 7.69 5.34 1d0rA15 ALA 18 H -0.07 0.75 -0.17 -0.55 8.40 8.37 1d0rA15 ALA 18 HA 0.00 0.08 0.28 -0.75 4.34 3.95 1d0rA15 ALA 18 HB3 0.08 -0.00 0.00 -0.04 1.41 1.45 1d0rA15 ALA 19 H -0.04 0.41 -0.13 -0.55 8.40 8.10 1d0rA15 ALA 19 HA -0.02 0.05 0.36 -0.75 4.34 3.98 1d0rA15 ALA 19 HB3 -0.05 0.02 0.03 -0.04 1.41 1.38 1d0rA15 LYS 20 H -0.01 0.49 -0.16 -0.55 8.42 8.19 1d0rA15 LYS 20 HA 0.03 0.14 0.40 -0.75 4.32 4.14 1d0rA15 LYS 20 HB2 -0.02 0.13 0.11 -0.04 1.87 2.04 1d0rA15 LYS 20 HB3 0.01 -0.09 -0.01 -0.04 1.79 1.65 1d0rA15 LYS 20 HG2 0.04 -0.03 -0.05 -0.04 1.46 1.37 1d0rA15 LYS 20 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 1d0rA15 LYS 20 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1d0rA15 LYS 20 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1d0rA15 LYS 20 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 1d0rA15 LYS 20 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1d0rA15 GLU 21 H 0.05 0.11 0.05 -0.55 8.60 8.26 1d0rA15 GLU 21 HA 0.06 0.00 0.39 -0.75 4.29 4.00 1d0rA15 GLU 21 HB2 0.06 0.05 0.15 -0.04 2.09 2.31 1d0rA15 GLU 21 HB3 0.06 0.02 0.07 -0.04 1.99 2.10 1d0rA15 GLU 21 HG2 0.03 0.01 0.05 -0.04 2.34 2.40 1d0rA15 GLU 21 HG3 0.04 0.01 0.08 -0.04 2.34 2.43 1d0rA15 PHE 22 H 0.20 0.70 -0.30 -0.55 8.34 8.38 1d0rA15 PHE 22 HA 0.08 0.04 0.68 -0.75 4.62 4.66 1d0rA15 PHE 22 HB2 -0.04 -0.07 0.08 -0.04 3.15 3.07 1d0rA15 PHE 22 HB3 -0.00 0.21 0.18 -0.04 3.06 3.41 1d0rA15 PHE 22 HD2 -0.09 0.11 -0.08 -0.04 7.28 7.18 1d0rA15 PHE 22 HE2 -0.13 -0.02 -0.06 -0.04 7.38 7.13 1d0rA15 PHE 22 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 1d0rA15 ILE 23 H 0.23 0.30 -0.22 -0.55 8.25 8.02 1d0rA15 ILE 23 HA 0.06 -0.02 0.33 -0.75 4.18 3.79 1d0rA15 ILE 23 HB 0.10 0.28 0.06 -0.04 1.89 2.29 1d0rA15 ILE 23 HG12 0.08 -0.02 -0.00 -0.04 1.49 1.50 1d0rA15 ILE 23 HG13 0.03 -0.03 -0.15 -0.04 1.21 1.02 1d0rA15 ILE 23 HG23 0.03 0.00 -0.07 -0.04 0.93 0.86 1d0rA15 ILE 23 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 1d0rA15 ALA 24 H 0.06 0.68 -0.38 -0.55 8.40 8.21 1d0rA15 ALA 24 HA 0.00 -0.05 0.31 -0.75 4.34 3.85 1d0rA15 ALA 24 HB3 0.05 0.07 -0.02 -0.04 1.41 1.46 1d0rA15 TRP 25 H 0.10 0.32 -0.31 -0.55 7.97 7.54 1d0rA15 TRP 25 HA -0.12 -0.02 0.32 -0.75 4.62 4.05 1d0rA15 TRP 25 HB2 -0.20 0.02 0.23 -0.04 3.23 3.24 1d0rA15 TRP 25 HB3 -0.58 0.10 0.08 -0.04 3.23 2.78 1d0rA15 TRP 25 HD1 -0.06 -0.01 0.09 -0.04 7.22 7.20 1d0rA15 TRP 25 HE1 -0.03 -0.03 0.06 -0.04 10.20 10.15 1d0rA15 TRP 25 HE3 -0.49 0.05 -0.23 -0.04 7.59 6.87 1d0rA15 TRP 25 HZ2 -0.02 -0.03 0.03 -0.04 7.44 7.37 1d0rA15 TRP 25 HZ3 -0.08 -0.03 -0.06 -0.04 7.13 6.92 1d0rA15 TRP 25 HH2 -0.02 -0.04 -0.01 -0.04 7.19 7.09 1d0rA15 LEU 26 H -0.07 0.53 -0.57 -0.55 8.37 7.72 1d0rA15 LEU 26 HA -0.25 0.07 0.62 -0.75 4.35 4.03 1d0rA15 LEU 26 HB2 -0.05 0.16 0.11 -0.04 1.64 1.83 1d0rA15 LEU 26 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 1d0rA15 LEU 26 HG 0.04 -0.05 -0.03 -0.04 1.64 1.56 1d0rA15 LEU 26 HD13 0.10 0.00 -0.08 -0.04 0.93 0.90 1d0rA15 LEU 26 HD23 -0.47 -0.05 -0.17 -0.04 0.89 0.16 1d0rA15 VAL 27 H -0.09 0.48 0.05 -0.55 8.24 8.12 1d0rA15 VAL 27 HA -0.07 0.14 0.85 -0.75 4.13 4.29 1d0rA15 VAL 27 HB -0.03 -0.04 0.03 -0.04 2.12 2.03 1d0rA15 VAL 27 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1d0rA15 VAL 27 HG23 -0.02 0.05 0.00 -0.04 0.95 0.93 1d0rA15 LYS 28 H -0.10 0.70 0.18 -0.55 8.42 8.65 1d0rA15 LYS 28 HA -0.09 0.16 0.60 -0.75 4.32 4.23 1d0rA15 LYS 28 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.81 1d0rA15 LYS 28 HB3 -0.04 -0.02 0.17 -0.04 1.79 1.85 1d0rA15 LYS 28 HG2 -0.04 -0.01 -0.56 -0.04 1.46 0.81 1d0rA15 LYS 28 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 1d0rA15 LYS 28 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.60 1d0rA15 LYS 28 HD3 -0.05 0.08 0.18 -0.04 1.68 1.84 1d0rA15 LYS 28 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.85 1d0rA15 LYS 28 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 1d0rA15 GLY 29 H -0.23 0.09 -0.19 -0.55 8.43 7.55 1d0rA15 GLY 29 HA2 -0.24 0.09 0.69 -0.51 4.01 4.04 1d0rA15 GLY 29 HA3 -0.49 -0.02 0.39 -0.51 4.01 3.37 1d0rA15 ARG 30 H -0.28 0.02 -0.19 -0.55 8.46 7.46 1d0rA15 ARG 30 HA -0.37 0.18 0.54 -0.75 4.34 3.94 1d0rA15 ARG 30 HB2 -0.21 0.02 -0.02 -0.04 1.90 1.65 1d0rA15 ARG 30 HB3 -0.22 -0.03 0.05 -0.04 1.80 1.56 1d0rA15 ARG 30 HG2 -0.60 0.25 -0.14 -0.04 1.67 1.13 1d0rA15 ARG 30 HG3 -0.27 0.21 0.05 -0.04 1.67 1.62 1d0rA15 ARG 30 HD2 -0.25 -0.04 0.02 -0.04 3.22 2.91 1d0rA15 ARG 30 HD3 -0.24 -0.06 0.03 -0.04 3.22 2.91