============================================================================= 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 -17.393 0.604 10.121 -99.200 -91.000 PHE 6 1.000 -7.826 7.574 9.058 -99.200 -91.000 TYR 13 0.840 -2.328 3.619 8.097 -99.200 -91.000 PHE 22 1.000 10.149 -2.376 -1.679 -99.200 -91.000 TRP 25 1.040 13.424 -5.546 2.320 -99.200 -91.000 TRP6 25 1.020 13.298 -6.043 0.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA16 HIS 1 HA -0.01 -0.14 0.22 -0.75 4.63 3.95 1d0rA16 HIS 1 HB2 0.01 0.06 -0.11 -0.04 3.26 3.18 1d0rA16 HIS 1 HB3 0.01 -0.25 -0.52 -0.04 3.20 2.39 1d0rA16 HIS 1 HD2 -0.00 -0.02 0.04 -0.04 6.97 6.95 1d0rA16 HIS 1 HE1 0.01 0.02 0.06 -0.04 7.75 7.80 1d0rA16 ALA 2 H 0.04 -0.02 0.16 -0.55 8.40 8.03 1d0rA16 ALA 2 HA 0.02 -0.12 0.30 -0.75 4.34 3.78 1d0rA16 ALA 2 HB3 0.04 0.09 0.16 -0.04 1.41 1.66 1d0rA16 GLU 3 H -0.00 -0.16 -0.04 -0.55 8.60 7.85 1d0rA16 GLU 3 HA -0.01 0.25 0.82 -0.75 4.29 4.60 1d0rA16 GLU 3 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.08 1d0rA16 GLU 3 HB3 0.01 0.12 -0.18 -0.04 1.99 1.90 1d0rA16 GLU 3 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1d0rA16 GLU 3 HG3 0.01 0.09 -0.04 -0.04 2.34 2.36 1d0rA16 GLY 4 H -0.04 -0.12 0.15 -0.55 8.43 7.87 1d0rA16 GLY 4 HA2 -0.07 0.27 0.89 -0.51 4.01 4.60 1d0rA16 GLY 4 HA3 -0.07 0.05 0.31 -0.51 4.01 3.78 1d0rA16 THR 5 H -0.12 0.05 0.22 -0.55 8.28 7.88 1d0rA16 THR 5 HA -0.46 0.19 0.65 -0.75 4.39 4.02 1d0rA16 THR 5 HB -0.15 0.02 -0.06 -0.04 4.32 4.09 1d0rA16 THR 5 HG23 -0.32 0.04 0.05 -0.04 1.22 0.95 1d0rA16 PHE 6 H -1.06 0.25 0.12 -0.55 8.34 7.09 1d0rA16 PHE 6 HA -0.04 -0.16 0.33 -0.75 4.62 3.99 1d0rA16 PHE 6 HB2 -0.09 0.10 0.17 -0.04 3.15 3.28 1d0rA16 PHE 6 HB3 -0.10 0.03 0.14 -0.04 3.06 3.08 1d0rA16 PHE 6 HD2 -0.07 -0.04 0.04 -0.04 7.28 7.17 1d0rA16 PHE 6 HE2 -0.03 0.04 0.01 -0.04 7.38 7.36 1d0rA16 PHE 6 HZ -0.02 0.06 0.02 -0.04 7.32 7.33 1d0rA16 THR 7 H -0.00 0.00 0.54 -0.55 8.28 8.28 1d0rA16 THR 7 HA -0.11 0.25 0.84 -0.75 4.39 4.61 1d0rA16 THR 7 HB -1.14 0.11 0.13 -0.04 4.32 3.38 1d0rA16 THR 7 HG23 -0.22 0.05 -0.07 -0.04 1.22 0.94 1d0rA16 SER 8 H 0.06 -0.26 0.24 -0.55 8.46 7.95 1d0rA16 SER 8 HA 0.12 0.30 0.72 -0.75 4.49 4.88 1d0rA16 SER 8 HB2 0.14 0.15 -0.28 -0.04 3.95 3.91 1d0rA16 SER 8 HB3 0.07 -0.20 0.09 -0.04 3.93 3.85 1d0rA16 ASP 9 H 0.08 -0.02 0.17 -0.55 8.40 8.08 1d0rA16 ASP 9 HA 0.09 0.16 0.33 -0.75 4.63 4.46 1d0rA16 ASP 9 HB2 0.29 -0.04 0.04 -0.04 2.71 2.96 1d0rA16 ASP 9 HB3 0.16 0.16 0.02 -0.04 2.70 3.01 1d0rA16 VAL 10 H 0.15 -0.06 -0.46 -0.55 8.24 7.32 1d0rA16 VAL 10 HA 0.09 0.01 0.29 -0.75 4.13 3.76 1d0rA16 VAL 10 HB 0.07 0.10 -0.21 -0.04 2.12 2.05 1d0rA16 VAL 10 HG13 0.05 0.03 -0.19 -0.04 0.97 0.82 1d0rA16 VAL 10 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.75 1d0rA16 SER 11 H 0.08 0.51 -0.29 -0.55 8.46 8.21 1d0rA16 SER 11 HA 0.04 0.02 0.35 -0.75 4.49 4.15 1d0rA16 SER 11 HB2 0.05 -0.01 0.06 -0.04 3.95 4.01 1d0rA16 SER 11 HB3 0.03 -0.01 0.03 -0.04 3.93 3.95 1d0rA16 SER 12 H 0.07 0.56 -0.14 -0.55 8.46 8.41 1d0rA16 SER 12 HA 0.02 0.05 0.66 -0.75 4.49 4.47 1d0rA16 SER 12 HB2 0.07 0.05 0.13 -0.04 3.95 4.16 1d0rA16 SER 12 HB3 0.03 -0.01 0.02 -0.04 3.93 3.92 1d0rA16 TYR 13 H 0.15 0.18 -0.03 -0.55 8.29 8.04 1d0rA16 TYR 13 HA -0.04 -0.00 0.32 -0.75 4.56 4.08 1d0rA16 TYR 13 HB2 -0.08 -0.10 0.09 -0.04 3.06 2.92 1d0rA16 TYR 13 HB3 -0.06 0.10 0.06 -0.04 2.98 3.03 1d0rA16 TYR 13 HD2 -0.11 -0.00 -0.08 -0.04 7.15 6.91 1d0rA16 TYR 13 HE2 -0.11 0.02 -0.01 -0.04 6.85 6.71 1d0rA16 LEU 14 H 0.06 0.37 -0.85 -0.55 8.37 7.42 1d0rA16 LEU 14 HA -0.04 0.05 0.52 -0.75 4.35 4.13 1d0rA16 LEU 14 HB2 0.03 0.25 0.07 -0.04 1.64 1.94 1d0rA16 LEU 14 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 1d0rA16 LEU 14 HG 0.04 0.01 -0.06 -0.04 1.64 1.59 1d0rA16 LEU 14 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.91 1d0rA16 LEU 14 HD23 0.13 0.00 -0.23 -0.04 0.89 0.74 1d0rA16 GLU 15 H -0.02 0.35 0.19 -0.55 8.60 8.58 1d0rA16 GLU 15 HA -0.05 0.04 0.50 -0.75 4.29 4.02 1d0rA16 GLU 15 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 1d0rA16 GLU 15 HB3 -0.02 0.06 0.29 -0.04 1.99 2.29 1d0rA16 GLU 15 HG2 -0.05 0.01 -0.30 -0.04 2.34 1.95 1d0rA16 GLU 15 HG3 -0.03 0.00 0.00 -0.04 2.34 2.27 1d0rA16 GLY 16 H -0.09 0.66 -0.13 -0.55 8.43 8.32 1d0rA16 GLY 16 HA2 -0.10 -0.01 0.33 -0.51 4.01 3.72 1d0rA16 GLY 16 HA3 -0.18 0.04 0.18 -0.51 4.01 3.55 1d0rA16 GLN 17 H -0.21 0.18 -0.62 -0.55 8.47 7.26 1d0rA16 GLN 17 HA -0.20 -0.04 0.46 -0.75 4.36 3.83 1d0rA16 GLN 17 HB2 -0.16 0.10 0.32 -0.04 2.15 2.36 1d0rA16 GLN 17 HB3 -0.08 0.12 0.24 -0.04 2.02 2.27 1d0rA16 GLN 17 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 1d0rA16 GLN 17 HG3 -0.05 -0.04 -0.05 -0.04 2.39 2.21 1d0rA16 GLN 17 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.96 1d0rA16 GLN 17 HE22 0.09 -0.02 -0.00 -0.04 7.69 7.72 1d0rA16 ALA 18 H -0.08 0.58 -0.07 -0.55 8.40 8.29 1d0rA16 ALA 18 HA -0.04 -0.02 0.40 -0.75 4.34 3.93 1d0rA16 ALA 18 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 1d0rA16 ALA 19 H -0.06 0.57 -0.14 -0.55 8.40 8.22 1d0rA16 ALA 19 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1d0rA16 ALA 19 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1d0rA16 LYS 20 H -0.05 0.70 -0.09 -0.55 8.42 8.42 1d0rA16 LYS 20 HA 0.02 -0.05 0.41 -0.75 4.32 3.94 1d0rA16 LYS 20 HB2 -0.04 0.20 0.25 -0.04 1.87 2.23 1d0rA16 LYS 20 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.72 1d0rA16 LYS 20 HG2 -0.05 -0.08 0.05 -0.04 1.46 1.34 1d0rA16 LYS 20 HG3 -0.10 0.24 0.12 -0.04 1.46 1.68 1d0rA16 LYS 20 HD2 -0.14 0.01 0.08 -0.04 1.69 1.60 1d0rA16 LYS 20 HD3 -0.07 -0.05 0.01 -0.04 1.68 1.53 1d0rA16 LYS 20 HE2 -0.20 -0.05 -0.04 -0.04 2.99 2.65 1d0rA16 LYS 20 HE3 -0.37 0.00 -0.30 -0.04 2.99 2.29 1d0rA16 GLU 21 H -0.00 0.60 -0.06 -0.55 8.60 8.60 1d0rA16 GLU 21 HA 0.03 -0.03 0.42 -0.75 4.29 3.95 1d0rA16 GLU 21 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 1d0rA16 GLU 21 HB3 -0.02 0.13 0.18 -0.04 1.99 2.24 1d0rA16 GLU 21 HG2 -0.06 -0.03 -0.00 -0.04 2.34 2.21 1d0rA16 GLU 21 HG3 -0.08 0.01 -0.20 -0.04 2.34 2.03 1d0rA16 PHE 22 H 0.13 0.65 -0.19 -0.55 8.34 8.38 1d0rA16 PHE 22 HA 0.01 -0.01 0.47 -0.75 4.62 4.34 1d0rA16 PHE 22 HB2 -0.11 -0.03 0.08 -0.04 3.15 3.06 1d0rA16 PHE 22 HB3 -0.01 0.13 0.20 -0.04 3.06 3.34 1d0rA16 PHE 22 HD2 -0.08 0.02 -0.20 -0.04 7.28 6.98 1d0rA16 PHE 22 HE2 0.12 -0.02 -0.04 -0.04 7.38 7.40 1d0rA16 PHE 22 HZ 0.26 -0.02 -0.03 -0.04 7.32 7.50 1d0rA16 ILE 23 H 0.24 0.68 -0.04 -0.55 8.25 8.58 1d0rA16 ILE 23 HA 0.24 -0.00 0.39 -0.75 4.18 4.05 1d0rA16 ILE 23 HB 0.09 0.18 0.25 -0.04 1.89 2.36 1d0rA16 ILE 23 HG12 0.13 0.26 -0.00 -0.04 1.49 1.84 1d0rA16 ILE 23 HG13 0.07 -0.08 -0.01 -0.04 1.21 1.15 1d0rA16 ILE 23 HG23 0.07 -0.03 -0.07 -0.04 0.93 0.86 1d0rA16 ILE 23 HD13 0.16 -0.02 -0.01 -0.04 0.88 0.96 1d0rA16 ALA 24 H 0.08 0.67 -0.06 -0.55 8.40 8.54 1d0rA16 ALA 24 HA 0.04 -0.05 0.36 -0.75 4.34 3.94 1d0rA16 ALA 24 HB3 0.05 0.03 0.13 -0.04 1.41 1.57 1d0rA16 TRP 25 H 0.15 0.59 -0.36 -0.55 7.97 7.80 1d0rA16 TRP 25 HA -0.12 0.04 0.35 -0.75 4.62 4.13 1d0rA16 TRP 25 HB2 -0.26 0.05 0.25 -0.04 3.23 3.24 1d0rA16 TRP 25 HB3 -0.55 0.17 0.13 -0.04 3.23 2.93 1d0rA16 TRP 25 HD1 -0.10 0.07 0.10 -0.04 7.22 7.25 1d0rA16 TRP 25 HE1 -0.07 -0.03 0.02 -0.04 10.20 10.07 1d0rA16 TRP 25 HE3 -1.29 0.10 -0.01 -0.04 7.59 6.34 1d0rA16 TRP 25 HZ2 -0.05 -0.02 -0.01 -0.04 7.44 7.32 1d0rA16 TRP 25 HZ3 -0.09 -0.02 -0.02 -0.04 7.13 6.97 1d0rA16 TRP 25 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.11 1d0rA16 LEU 26 H 0.00 0.57 -0.53 -0.55 8.37 7.86 1d0rA16 LEU 26 HA -0.23 0.43 0.68 -0.75 4.35 4.47 1d0rA16 LEU 26 HB2 -0.02 0.13 0.12 -0.04 1.64 1.82 1d0rA16 LEU 26 HB3 -0.07 -0.09 0.17 -0.04 1.64 1.61 1d0rA16 LEU 26 HG -0.24 0.07 0.00 -0.04 1.64 1.43 1d0rA16 LEU 26 HD13 -0.24 -0.01 -0.18 -0.04 0.93 0.45 1d0rA16 LEU 26 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1d0rA16 VAL 27 H -0.04 0.45 -0.23 -0.55 8.24 7.88 1d0rA16 VAL 27 HA -0.03 0.10 0.75 -0.75 4.13 4.20 1d0rA16 VAL 27 HB 0.01 0.06 0.15 -0.04 2.12 2.29 1d0rA16 VAL 27 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 1d0rA16 VAL 27 HG23 0.00 0.00 -0.17 -0.04 0.95 0.74 1d0rA16 LYS 28 H -0.01 0.64 0.17 -0.55 8.42 8.66 1d0rA16 LYS 28 HA -0.01 0.11 0.73 -0.75 4.32 4.39 1d0rA16 LYS 28 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.80 1d0rA16 LYS 28 HB3 0.03 0.09 0.08 -0.04 1.79 1.95 1d0rA16 LYS 28 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1d0rA16 LYS 28 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1d0rA16 LYS 28 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 1d0rA16 LYS 28 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 1d0rA16 LYS 28 HE2 0.11 0.08 -0.06 -0.04 2.99 3.07 1d0rA16 LYS 28 HE3 0.11 -0.01 0.09 -0.04 2.99 3.14 1d0rA16 GLY 29 H -0.07 0.18 -0.28 -0.55 8.43 7.72 1d0rA16 GLY 29 HA2 -0.06 -0.06 0.33 -0.51 4.01 3.71 1d0rA16 GLY 29 HA3 -0.11 0.17 0.76 -0.51 4.01 4.32 1d0rA16 ARG 30 H -0.44 0.70 0.10 -0.55 8.46 8.26 1d0rA16 ARG 30 HA -0.22 0.14 0.45 -0.75 4.34 3.95 1d0rA16 ARG 30 HB2 -0.40 -0.02 0.04 -0.04 1.90 1.48 1d0rA16 ARG 30 HB3 -0.25 0.07 -0.01 -0.04 1.80 1.57 1d0rA16 ARG 30 HG2 -0.31 0.01 -0.20 -0.04 1.67 1.13 1d0rA16 ARG 30 HG3 -0.93 0.07 -0.06 -0.04 1.67 0.71 1d0rA16 ARG 30 HD2 -0.47 -0.02 -0.02 -0.04 3.22 2.67 1d0rA16 ARG 30 HD3 -0.41 -0.02 -0.03 -0.04 3.22 2.73