============================================================================= 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 -9.076 -2.253 13.778 -99.200 -91.000 PHE 6 1.000 -11.056 -7.816 5.154 -99.200 -91.000 TYR 13 0.840 -1.539 -2.213 8.716 -99.200 -91.000 PHE 22 1.000 9.430 -1.325 -1.506 -99.200 -91.000 TRP 25 1.040 11.903 -3.954 -0.485 -99.200 -91.000 TRP6 25 1.020 12.312 -6.122 -1.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA11 HIS 1 HA -0.00 -0.12 0.16 -0.75 4.63 3.91 1d0rA11 HIS 1 HB2 -0.02 0.10 -0.14 -0.04 3.26 3.16 1d0rA11 HIS 1 HB3 -0.04 -0.20 0.03 -0.04 3.20 2.95 1d0rA11 HIS 1 HD2 -0.03 -0.06 -0.02 -0.04 6.97 6.81 1d0rA11 HIS 1 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 1d0rA11 ALA 2 H 0.08 -0.04 -0.07 -0.55 8.40 7.81 1d0rA11 ALA 2 HA 0.03 0.24 0.71 -0.75 4.34 4.57 1d0rA11 ALA 2 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1d0rA11 GLU 3 H 0.02 0.18 0.05 -0.55 8.60 8.30 1d0rA11 GLU 3 HA 0.01 0.20 0.75 -0.75 4.29 4.50 1d0rA11 GLU 3 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1d0rA11 GLU 3 HB3 0.01 -0.01 0.22 -0.04 1.99 2.18 1d0rA11 GLU 3 HG2 0.01 0.00 0.12 -0.04 2.34 2.43 1d0rA11 GLU 3 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 1d0rA11 GLY 4 H 0.02 0.47 -0.78 -0.55 8.43 7.59 1d0rA11 GLY 4 HA2 0.01 0.26 0.76 -0.51 4.01 4.53 1d0rA11 GLY 4 HA3 0.02 -0.13 0.33 -0.51 4.01 3.73 1d0rA11 THR 5 H -0.06 0.09 0.20 -0.55 8.28 7.95 1d0rA11 THR 5 HA -0.32 0.10 0.30 -0.75 4.39 3.71 1d0rA11 THR 5 HB -0.03 0.12 0.30 -0.04 4.32 4.67 1d0rA11 THR 5 HG23 -0.19 0.01 0.11 -0.04 1.22 1.11 1d0rA11 PHE 6 H -0.02 0.27 0.07 -0.55 8.34 8.11 1d0rA11 PHE 6 HA -0.01 0.04 0.58 -0.75 4.62 4.49 1d0rA11 PHE 6 HB2 -0.01 0.06 0.14 -0.04 3.15 3.29 1d0rA11 PHE 6 HB3 -0.01 0.04 0.20 -0.04 3.06 3.24 1d0rA11 PHE 6 HD2 -0.02 0.01 0.04 -0.04 7.28 7.26 1d0rA11 PHE 6 HE2 -0.03 0.04 -0.00 -0.04 7.38 7.34 1d0rA11 PHE 6 HZ -0.04 0.04 -0.01 -0.04 7.32 7.27 1d0rA11 THR 7 H 0.01 0.27 -1.29 -0.55 8.28 6.72 1d0rA11 THR 7 HA 0.05 0.17 0.79 -0.75 4.39 4.65 1d0rA11 THR 7 HB 0.04 0.07 -0.12 -0.04 4.32 4.27 1d0rA11 THR 7 HG23 0.01 0.01 -0.17 -0.04 1.22 1.04 1d0rA11 SER 8 H 0.04 0.25 -0.08 -0.55 8.46 8.13 1d0rA11 SER 8 HA 0.03 0.04 0.38 -0.75 4.49 4.19 1d0rA11 SER 8 HB2 0.02 0.02 -0.15 -0.04 3.95 3.80 1d0rA11 SER 8 HB3 0.02 0.17 0.28 -0.04 3.93 4.36 1d0rA11 ASP 9 H 0.02 0.69 -0.20 -0.55 8.40 8.36 1d0rA11 ASP 9 HA 0.05 0.08 0.35 -0.75 4.63 4.36 1d0rA11 ASP 9 HB2 0.02 0.10 0.26 -0.04 2.71 3.04 1d0rA11 ASP 9 HB3 -0.01 0.06 0.24 -0.04 2.70 2.95 1d0rA11 VAL 10 H -0.03 0.40 -0.01 -0.55 8.24 8.05 1d0rA11 VAL 10 HA -0.02 0.06 0.32 -0.75 4.13 3.73 1d0rA11 VAL 10 HB 0.03 -0.09 0.02 -0.04 2.12 2.03 1d0rA11 VAL 10 HG13 0.14 0.02 -0.14 -0.04 0.97 0.96 1d0rA11 VAL 10 HG23 -0.45 0.02 -0.12 -0.04 0.95 0.36 1d0rA11 SER 11 H 0.05 0.04 -0.56 -0.55 8.46 7.44 1d0rA11 SER 11 HA 0.07 0.03 0.44 -0.75 4.49 4.27 1d0rA11 SER 11 HB2 0.05 -0.07 0.09 -0.04 3.95 3.98 1d0rA11 SER 11 HB3 0.04 0.09 0.16 -0.04 3.93 4.18 1d0rA11 SER 12 H 0.05 0.62 0.11 -0.55 8.46 8.69 1d0rA11 SER 12 HA 0.02 -0.03 0.35 -0.75 4.49 4.08 1d0rA11 SER 12 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 1d0rA11 SER 12 HB3 0.05 0.08 0.15 -0.04 3.93 4.17 1d0rA11 TYR 13 H 0.14 0.59 -0.32 -0.55 8.29 8.15 1d0rA11 TYR 13 HA 0.00 0.02 0.38 -0.75 4.56 4.21 1d0rA11 TYR 13 HB2 0.02 -0.02 0.04 -0.04 3.06 3.05 1d0rA11 TYR 13 HB3 0.01 0.18 0.15 -0.04 2.98 3.28 1d0rA11 TYR 13 HD2 0.01 0.03 -0.17 -0.04 7.15 6.98 1d0rA11 TYR 13 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 1d0rA11 LEU 14 H 0.25 0.47 -0.01 -0.55 8.37 8.52 1d0rA11 LEU 14 HA 0.18 -0.13 0.46 -0.75 4.35 4.10 1d0rA11 LEU 14 HB2 0.14 0.07 0.24 -0.04 1.64 2.05 1d0rA11 LEU 14 HB3 0.07 0.10 0.26 -0.04 1.64 2.02 1d0rA11 LEU 14 HG 0.09 -0.06 0.09 -0.04 1.64 1.71 1d0rA11 LEU 14 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 1d0rA11 LEU 14 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1d0rA11 GLU 15 H 0.03 0.61 -0.09 -0.55 8.60 8.60 1d0rA11 GLU 15 HA -0.01 -0.04 0.35 -0.75 4.29 3.84 1d0rA11 GLU 15 HB2 -0.00 0.16 0.19 -0.04 2.09 2.40 1d0rA11 GLU 15 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1d0rA11 GLU 15 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 1d0rA11 GLU 15 HG3 0.02 0.05 -0.05 -0.04 2.34 2.32 1d0rA11 GLY 16 H -0.06 0.68 -0.07 -0.55 8.43 8.43 1d0rA11 GLY 16 HA2 -0.06 0.03 0.55 -0.51 4.01 4.01 1d0rA11 GLY 16 HA3 -0.10 -0.01 0.33 -0.51 4.01 3.72 1d0rA11 GLN 17 H -0.19 0.57 -0.11 -0.55 8.47 8.19 1d0rA11 GLN 17 HA -0.14 0.12 0.93 -0.75 4.36 4.51 1d0rA11 GLN 17 HB2 -1.02 0.22 0.06 -0.04 2.15 1.38 1d0rA11 GLN 17 HB3 -0.24 -0.07 -0.01 -0.04 2.02 1.66 1d0rA11 GLN 17 HG2 -0.42 0.04 -0.06 -0.04 2.40 1.92 1d0rA11 GLN 17 HG3 -0.44 -0.02 -0.02 -0.04 2.39 1.86 1d0rA11 GLN 17 HE21 0.06 0.01 -0.03 -0.04 6.97 6.96 1d0rA11 GLN 17 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1d0rA11 ALA 18 H -0.03 0.35 0.29 -0.55 8.40 8.46 1d0rA11 ALA 18 HA 0.08 -0.03 0.36 -0.75 4.34 4.00 1d0rA11 ALA 18 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1d0rA11 ALA 19 H 0.01 0.30 -0.37 -0.55 8.40 7.79 1d0rA11 ALA 19 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1d0rA11 ALA 19 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1d0rA11 LYS 20 H 0.02 0.35 -0.15 -0.55 8.42 8.08 1d0rA11 LYS 20 HA 0.06 0.01 0.44 -0.75 4.32 4.08 1d0rA11 LYS 20 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 1d0rA11 LYS 20 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 1d0rA11 LYS 20 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 1d0rA11 LYS 20 HG3 -0.02 0.16 0.17 -0.04 1.46 1.73 1d0rA11 LYS 20 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.66 1d0rA11 LYS 20 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 1d0rA11 LYS 20 HE2 -0.02 -0.06 0.05 -0.04 2.99 2.92 1d0rA11 LYS 20 HE3 -0.02 -0.00 0.09 -0.04 2.99 3.01 1d0rA11 GLU 21 H 0.06 0.53 -0.09 -0.55 8.60 8.55 1d0rA11 GLU 21 HA 0.08 -0.01 0.32 -0.75 4.29 3.93 1d0rA11 GLU 21 HB2 0.10 0.07 0.09 -0.04 2.09 2.31 1d0rA11 GLU 21 HB3 0.10 -0.02 0.02 -0.04 1.99 2.04 1d0rA11 GLU 21 HG2 0.08 -0.00 -0.02 -0.04 2.34 2.35 1d0rA11 GLU 21 HG3 0.04 0.12 -0.16 -0.04 2.34 2.31 1d0rA11 PHE 22 H 0.22 0.69 -0.30 -0.55 8.34 8.39 1d0rA11 PHE 22 HA 0.13 0.00 0.54 -0.75 4.62 4.54 1d0rA11 PHE 22 HB2 -0.03 -0.03 0.05 -0.04 3.15 3.09 1d0rA11 PHE 22 HB3 0.04 0.11 0.11 -0.04 3.06 3.28 1d0rA11 PHE 22 HD2 -0.10 0.02 -0.16 -0.04 7.28 7.00 1d0rA11 PHE 22 HE2 -0.21 0.00 -0.05 -0.04 7.38 7.09 1d0rA11 PHE 22 HZ 0.25 0.00 -0.03 -0.04 7.32 7.50 1d0rA11 ILE 23 H 0.26 0.64 0.07 -0.55 8.25 8.68 1d0rA11 ILE 23 HA 0.22 -0.02 0.30 -0.75 4.18 3.93 1d0rA11 ILE 23 HB 0.10 0.07 0.25 -0.04 1.89 2.27 1d0rA11 ILE 23 HG12 0.13 -0.05 0.01 -0.04 1.49 1.54 1d0rA11 ILE 23 HG13 0.18 0.13 0.12 -0.04 1.21 1.61 1d0rA11 ILE 23 HG23 0.05 -0.03 -0.27 -0.04 0.93 0.65 1d0rA11 ILE 23 HD13 0.06 -0.04 -0.13 -0.04 0.88 0.74 1d0rA11 ALA 24 H 0.09 0.75 -0.30 -0.55 8.40 8.39 1d0rA11 ALA 24 HA 0.01 -0.09 0.48 -0.75 4.34 3.98 1d0rA11 ALA 24 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 1d0rA11 TRP 25 H 0.13 0.48 -0.01 -0.55 7.97 8.02 1d0rA11 TRP 25 HA -0.13 -0.03 0.40 -0.75 4.62 4.11 1d0rA11 TRP 25 HB2 -0.22 -0.06 0.16 -0.04 3.23 3.07 1d0rA11 TRP 25 HB3 -0.43 0.13 0.37 -0.04 3.23 3.25 1d0rA11 TRP 25 HD1 -1.84 0.14 0.00 -0.04 7.22 5.49 1d0rA11 TRP 25 HE1 -0.37 -0.02 -0.05 -0.04 10.20 9.71 1d0rA11 TRP 25 HE3 -0.13 -0.00 0.03 -0.04 7.59 7.45 1d0rA11 TRP 25 HZ2 0.00 -0.01 -0.04 -0.04 7.44 7.36 1d0rA11 TRP 25 HZ3 -0.04 -0.02 -0.01 -0.04 7.13 7.02 1d0rA11 TRP 25 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 1d0rA11 LEU 26 H -0.31 0.47 -0.34 -0.55 8.37 7.64 1d0rA11 LEU 26 HA -0.96 0.04 0.44 -0.75 4.35 3.11 1d0rA11 LEU 26 HB2 -0.44 -0.06 0.03 -0.04 1.64 1.14 1d0rA11 LEU 26 HB3 -0.12 0.14 0.02 -0.04 1.64 1.64 1d0rA11 LEU 26 HG -0.14 -0.00 0.09 -0.04 1.64 1.54 1d0rA11 LEU 26 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.04 1d0rA11 LEU 26 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.61 1d0rA11 VAL 27 H -0.24 0.61 -0.38 -0.55 8.24 7.69 1d0rA11 VAL 27 HA -0.12 -0.00 0.35 -0.75 4.13 3.61 1d0rA11 VAL 27 HB -0.11 0.09 0.53 -0.04 2.12 2.58 1d0rA11 VAL 27 HG13 -0.07 -0.01 0.07 -0.04 0.97 0.92 1d0rA11 VAL 27 HG23 -0.17 -0.03 -0.15 -0.04 0.95 0.56 1d0rA11 LYS 28 H -0.06 0.46 0.34 -0.55 8.42 8.60 1d0rA11 LYS 28 HA 0.00 -0.02 -0.11 -0.75 4.32 3.44 1d0rA11 LYS 28 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 1d0rA11 LYS 28 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1d0rA11 LYS 28 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1d0rA11 LYS 28 HG3 -0.03 -0.06 -0.60 -0.04 1.46 0.72 1d0rA11 LYS 28 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1d0rA11 LYS 28 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.52 1d0rA11 LYS 28 HE2 -0.03 0.21 -0.13 -0.04 2.99 3.00 1d0rA11 LYS 28 HE3 -0.02 -0.04 -0.35 -0.04 2.99 2.54 1d0rA11 GLY 29 H -0.03 0.22 -0.66 -0.55 8.43 7.41 1d0rA11 GLY 29 HA2 0.04 -0.06 0.26 -0.51 4.01 3.74 1d0rA11 GLY 29 HA3 0.02 0.07 0.65 -0.51 4.01 4.24 1d0rA11 ARG 30 H -0.03 0.83 -0.19 -0.55 8.46 8.51 1d0rA11 ARG 30 HA -0.04 0.05 0.19 -0.75 4.34 3.78 1d0rA11 ARG 30 HB2 -0.00 0.08 0.15 -0.04 1.90 2.09 1d0rA11 ARG 30 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.77 1d0rA11 ARG 30 HG2 -0.00 0.15 0.03 -0.04 1.67 1.81 1d0rA11 ARG 30 HG3 -0.00 -0.09 0.09 -0.04 1.67 1.63 1d0rA11 ARG 30 HD2 -0.02 -0.07 0.04 -0.04 3.22 3.13 1d0rA11 ARG 30 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.20