============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 4 0.840 -5.663 6.679 3.487 -99.200 -91.000 PHE 6 1.000 -4.911 -4.238 8.562 -99.200 -91.000 HIS 18 0.900 0.619 10.457 1.790 -99.200 -91.000 PHE 23 1.000 7.154 -9.889 -0.349 -99.200 -91.000 TYR 27 0.840 -0.357 -5.291 5.203 -99.200 -91.000 TRP 30 1.040 1.268 4.644 6.383 -99.200 -91.000 TRP6 30 1.020 -0.492 5.559 5.106 -99.200 -91.000 PHE 32 1.000 6.290 8.261 -4.618 -99.200 -91.000 PHE 34 1.000 10.267 11.459 -3.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA9 GLU 1 HA 0.02 -0.08 0.15 -0.75 4.29 3.63 1d1hA9 GLU 1 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1d1hA9 GLU 1 HB3 0.02 -0.01 0.15 -0.04 1.99 2.10 1d1hA9 GLU 1 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.27 1d1hA9 GLU 1 HG3 0.02 0.01 -0.09 -0.04 2.34 2.25 1d1hA9 CYS 2 H 0.03 0.11 -0.08 -0.55 8.50 8.01 1d1hA9 CYS 2 HA 0.05 0.02 -0.11 -0.75 4.58 3.78 1d1hA9 CYS 2 HB2 0.08 -0.04 -0.20 -0.04 2.97 2.78 1d1hA9 CYS 2 HB3 0.06 0.12 -0.59 -0.04 2.97 2.52 1d1hA9 ARG 3 H 0.05 -0.08 0.08 -0.55 8.46 7.96 1d1hA9 ARG 3 HA 0.07 0.18 0.93 -0.75 4.34 4.76 1d1hA9 ARG 3 HB2 0.01 0.15 0.03 -0.04 1.90 2.06 1d1hA9 ARG 3 HB3 0.01 0.02 -0.01 -0.04 1.80 1.77 1d1hA9 ARG 3 HG2 0.00 0.34 -0.13 -0.04 1.67 1.84 1d1hA9 ARG 3 HG3 0.01 -0.28 -0.08 -0.04 1.67 1.29 1d1hA9 ARG 3 HD2 0.04 -0.10 0.10 -0.04 3.22 3.22 1d1hA9 ARG 3 HD3 0.03 0.16 -0.44 -0.04 3.22 2.93 1d1hA9 TYR 4 H 0.20 0.23 0.01 -0.55 8.29 8.18 1d1hA9 TYR 4 HA 0.01 -0.03 0.28 -0.75 4.56 4.06 1d1hA9 TYR 4 HB2 0.03 0.08 0.11 -0.04 3.06 3.24 1d1hA9 TYR 4 HB3 0.02 0.12 0.08 -0.04 2.98 3.16 1d1hA9 TYR 4 HD2 0.11 0.01 0.03 -0.04 7.15 7.26 1d1hA9 TYR 4 HE2 0.16 0.00 0.02 -0.04 6.85 6.99 1d1hA9 LEU 5 H -0.25 0.08 0.10 -0.55 8.37 7.74 1d1hA9 LEU 5 HA -0.50 0.13 0.43 -0.75 4.35 3.65 1d1hA9 LEU 5 HB2 -0.52 -0.04 0.15 -0.04 1.64 1.19 1d1hA9 LEU 5 HB3 -0.10 0.04 0.05 -0.04 1.64 1.59 1d1hA9 LEU 5 HG -0.29 0.01 0.03 -0.04 1.64 1.35 1d1hA9 LEU 5 HD13 -0.17 0.05 0.01 -0.04 0.93 0.77 1d1hA9 LEU 5 HD23 -2.43 0.01 0.05 -0.04 0.89 -1.52 1d1hA9 PHE 6 H -0.00 0.49 0.34 -0.55 8.34 8.61 1d1hA9 PHE 6 HA -0.18 -0.03 0.34 -0.75 4.62 4.00 1d1hA9 PHE 6 HB2 -0.14 -0.05 -0.47 -0.04 3.15 2.45 1d1hA9 PHE 6 HB3 -0.08 0.07 0.23 -0.04 3.06 3.23 1d1hA9 PHE 6 HD2 -0.28 -0.00 0.04 -0.04 7.28 7.00 1d1hA9 PHE 6 HE2 -0.27 -0.00 0.00 -0.04 7.38 7.07 1d1hA9 PHE 6 HZ -0.16 0.00 -0.01 -0.04 7.32 7.11 1d1hA9 GLY 7 H 0.02 0.34 -0.20 -0.55 8.43 8.04 1d1hA9 GLY 7 HA2 0.01 0.09 0.62 -0.51 4.01 4.23 1d1hA9 GLY 7 HA3 0.02 0.02 0.12 -0.51 4.01 3.66 1d1hA9 GLY 8 H -0.03 0.12 0.16 -0.55 8.43 8.13 1d1hA9 GLY 8 HA2 -0.05 0.31 0.57 -0.51 4.01 4.33 1d1hA9 GLY 8 HA3 -0.05 -0.02 0.35 -0.51 4.01 3.79 1d1hA9 CYS 9 H -0.07 0.54 0.15 -0.55 8.50 8.57 1d1hA9 CYS 9 HA -0.04 0.14 0.78 -0.75 4.58 4.70 1d1hA9 CYS 9 HB2 -0.06 0.04 -0.07 -0.04 2.97 2.84 1d1hA9 CYS 9 HB3 -0.05 0.12 -0.34 -0.04 2.97 2.66 1d1hA9 LYS 10 H -0.04 0.16 0.12 -0.55 8.42 8.11 1d1hA9 LYS 10 HA -0.05 0.20 0.62 -0.75 4.32 4.34 1d1hA9 LYS 10 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 1d1hA9 LYS 10 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 1d1hA9 LYS 10 HG2 -0.03 0.04 -0.10 -0.04 1.46 1.32 1d1hA9 LYS 10 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1d1hA9 LYS 10 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1d1hA9 LYS 10 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1d1hA9 LYS 10 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1d1hA9 LYS 10 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1d1hA9 THR 11 H -0.04 0.08 -0.01 -0.55 8.28 7.75 1d1hA9 THR 11 HA -0.05 0.22 0.56 -0.75 4.39 4.37 1d1hA9 THR 11 HB -0.03 0.13 0.10 -0.04 4.32 4.48 1d1hA9 THR 11 HG23 -0.02 0.03 -0.20 -0.04 1.22 0.99 1d1hA9 THR 12 H -0.04 0.22 0.14 -0.55 8.28 8.06 1d1hA9 THR 12 HA -0.05 -0.08 0.66 -0.75 4.39 4.16 1d1hA9 THR 12 HB -0.04 -0.03 0.16 -0.04 4.32 4.36 1d1hA9 THR 12 HG23 -0.06 0.01 0.01 -0.04 1.22 1.14 1d1hA9 SER 13 H -0.03 0.03 -0.09 -0.55 8.46 7.82 1d1hA9 SER 13 HA -0.01 0.27 0.60 -0.75 4.49 4.60 1d1hA9 SER 13 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 1d1hA9 SER 13 HB3 -0.02 -0.08 0.09 -0.04 3.93 3.87 1d1hA9 ASP 14 H -0.02 0.13 -0.89 -0.55 8.40 7.07 1d1hA9 ASP 14 HA -0.00 0.21 0.75 -0.75 4.63 4.84 1d1hA9 ASP 14 HB2 -0.03 0.07 0.10 -0.04 2.71 2.80 1d1hA9 ASP 14 HB3 -0.02 0.09 0.18 -0.04 2.70 2.91 1d1hA9 CYS 15 H -0.01 0.22 -0.26 -0.55 8.50 7.90 1d1hA9 CYS 15 HA 0.02 0.03 0.95 -0.75 4.58 4.82 1d1hA9 CYS 15 HB2 -0.00 0.17 -0.17 -0.04 2.97 2.92 1d1hA9 CYS 15 HB3 -0.01 0.04 0.04 -0.04 2.97 3.00 1d1hA9 CYS 16 H 0.06 0.25 -0.06 -0.55 8.50 8.21 1d1hA9 CYS 16 HA 0.11 0.16 0.31 -0.75 4.58 4.41 1d1hA9 CYS 16 HB2 0.16 -0.04 -0.04 -0.04 2.97 3.01 1d1hA9 CYS 16 HB3 0.23 -0.03 0.10 -0.04 2.97 3.23 1d1hA9 LYS 17 H 0.20 0.02 0.08 -0.55 8.42 8.16 1d1hA9 LYS 17 HA 0.17 0.28 0.71 -0.75 4.32 4.73 1d1hA9 LYS 17 HB2 0.24 -0.10 0.17 -0.04 1.87 2.14 1d1hA9 LYS 17 HB3 0.29 0.07 -0.03 -0.04 1.79 2.08 1d1hA9 LYS 17 HG2 0.14 0.10 -0.05 -0.04 1.46 1.61 1d1hA9 LYS 17 HG3 0.13 -0.01 -0.02 -0.04 1.46 1.52 1d1hA9 LYS 17 HD2 0.11 -0.01 -0.02 -0.04 1.69 1.74 1d1hA9 LYS 17 HD3 0.14 0.00 -0.06 -0.04 1.68 1.72 1d1hA9 LYS 17 HE2 0.09 -0.03 -0.03 -0.04 2.99 2.97 1d1hA9 LYS 17 HE3 0.14 0.04 -0.04 -0.04 2.99 3.08 1d1hA9 HIS 18 H 0.41 0.01 0.10 -0.55 8.41 8.39 1d1hA9 HIS 18 HA 0.13 0.37 0.37 -0.75 4.63 4.75 1d1hA9 HIS 18 HB2 0.29 -0.09 0.05 -0.04 3.26 3.47 1d1hA9 HIS 18 HB3 0.01 -0.05 0.08 -0.04 3.20 3.20 1d1hA9 HIS 18 HD2 0.05 -0.09 0.01 -0.04 6.97 6.89 1d1hA9 HIS 18 HE1 -0.12 0.00 0.04 -0.04 7.75 7.63 1d1hA9 LEU 19 H 0.25 -0.16 -1.07 -0.55 8.37 6.84 1d1hA9 LEU 19 HA 0.15 0.13 0.46 -0.75 4.35 4.35 1d1hA9 LEU 19 HB2 0.00 -0.12 -0.25 -0.04 1.64 1.22 1d1hA9 LEU 19 HB3 -0.09 -0.02 -0.21 -0.04 1.64 1.27 1d1hA9 LEU 19 HG -0.63 -0.01 -0.45 -0.04 1.64 0.50 1d1hA9 LEU 19 HD13 -0.32 -0.06 -0.18 -0.04 0.93 0.33 1d1hA9 LEU 19 HD23 -0.51 0.01 -0.65 -0.04 0.89 -0.30 1d1hA9 GLY 20 H -0.03 0.27 0.09 -0.55 8.43 8.22 1d1hA9 GLY 20 HA2 -0.02 0.12 0.65 -0.51 4.01 4.25 1d1hA9 GLY 20 HA3 -0.01 0.09 0.28 -0.51 4.01 3.87 1d1hA9 CYS 21 H -0.06 0.14 0.22 -0.55 8.50 8.26 1d1hA9 CYS 21 HA -0.16 0.15 0.68 -0.75 4.58 4.49 1d1hA9 CYS 21 HB2 -0.08 0.10 0.03 -0.04 2.97 2.97 1d1hA9 CYS 21 HB3 -0.08 -0.27 -0.85 -0.04 2.97 1.73 1d1hA9 LYS 22 H -0.28 0.17 0.19 -0.55 8.42 7.94 1d1hA9 LYS 22 HA -0.08 0.19 0.69 -0.75 4.32 4.37 1d1hA9 LYS 22 HB2 -0.36 0.01 0.12 -0.04 1.87 1.59 1d1hA9 LYS 22 HB3 -0.67 0.06 -0.05 -0.04 1.79 1.10 1d1hA9 LYS 22 HG2 -0.06 0.02 0.02 -0.04 1.46 1.39 1d1hA9 LYS 22 HG3 0.08 -0.05 0.08 -0.04 1.46 1.53 1d1hA9 LYS 22 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.61 1d1hA9 LYS 22 HD3 -0.11 0.02 -0.18 -0.04 1.68 1.37 1d1hA9 LYS 22 HE2 -0.03 0.09 -0.02 -0.04 2.99 2.99 1d1hA9 LYS 22 HE3 -0.14 -0.05 -0.01 -0.04 2.99 2.75 1d1hA9 PHE 23 H 0.21 0.15 0.10 -0.55 8.34 8.26 1d1hA9 PHE 23 HA -0.05 0.00 0.33 -0.75 4.62 4.15 1d1hA9 PHE 23 HB2 -0.04 0.06 0.05 -0.04 3.15 3.19 1d1hA9 PHE 23 HB3 -0.04 0.01 0.14 -0.04 3.06 3.13 1d1hA9 PHE 23 HD2 -0.04 0.02 0.05 -0.04 7.28 7.27 1d1hA9 PHE 23 HE2 -0.03 0.02 0.00 -0.04 7.38 7.33 1d1hA9 PHE 23 HZ -0.03 0.01 -0.01 -0.04 7.32 7.26 1d1hA9 ARG 24 H -0.04 0.05 0.20 -0.55 8.46 8.11 1d1hA9 ARG 24 HA -0.09 0.08 0.29 -0.75 4.34 3.86 1d1hA9 ARG 24 HB2 -0.03 0.02 0.21 -0.04 1.90 2.06 1d1hA9 ARG 24 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.80 1d1hA9 ARG 24 HG2 0.10 -0.16 -0.43 -0.04 1.67 1.14 1d1hA9 ARG 24 HG3 0.05 0.32 -0.22 -0.04 1.67 1.78 1d1hA9 ARG 24 HD2 0.03 0.02 0.02 -0.04 3.22 3.26 1d1hA9 ARG 24 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1d1hA9 ASP 25 H -0.34 0.47 -0.68 -0.55 8.40 7.30 1d1hA9 ASP 25 HA -0.45 0.10 0.33 -0.75 4.63 3.86 1d1hA9 ASP 25 HB2 -0.49 -0.05 0.05 -0.04 2.71 2.18 1d1hA9 ASP 25 HB3 -0.54 -0.14 0.12 -0.04 2.70 2.10 1d1hA9 LYS 26 H -0.34 0.08 0.05 -0.55 8.42 7.66 1d1hA9 LYS 26 HA -0.11 0.12 0.35 -0.75 4.32 3.92 1d1hA9 LYS 26 HB2 -0.09 0.17 -0.40 -0.04 1.87 1.51 1d1hA9 LYS 26 HB3 0.02 -0.08 -0.09 -0.04 1.79 1.60 1d1hA9 LYS 26 HG2 -0.06 -0.07 -0.00 -0.04 1.46 1.29 1d1hA9 LYS 26 HG3 -0.06 0.07 0.15 -0.04 1.46 1.58 1d1hA9 LYS 26 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 1d1hA9 LYS 26 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1d1hA9 LYS 26 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1d1hA9 LYS 26 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1d1hA9 TYR 27 H -0.50 0.05 0.08 -0.55 8.29 7.38 1d1hA9 TYR 27 HA -0.17 0.31 0.66 -0.75 4.56 4.60 1d1hA9 TYR 27 HB2 -0.25 -0.20 -0.08 -0.04 3.06 2.49 1d1hA9 TYR 27 HB3 -0.38 0.08 -0.22 -0.04 2.98 2.41 1d1hA9 TYR 27 HD2 -0.18 0.09 -0.18 -0.04 7.15 6.83 1d1hA9 TYR 27 HE2 -0.08 0.01 -0.10 -0.04 6.85 6.64 1d1hA9 CYS 28 H 0.11 0.07 0.09 -0.55 8.50 8.22 1d1hA9 CYS 28 HA -0.15 0.18 0.85 -0.75 4.58 4.70 1d1hA9 CYS 28 HB2 -0.09 0.11 0.11 -0.04 2.97 3.05 1d1hA9 CYS 28 HB3 -0.10 -0.12 -0.09 -0.04 2.97 2.63 1d1hA9 ALA 29 H -0.13 0.57 0.22 -0.55 8.40 8.51 1d1hA9 ALA 29 HA -0.23 0.07 0.98 -0.75 4.34 4.41 1d1hA9 ALA 29 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1d1hA9 TRP 30 H -0.36 0.04 0.15 -0.55 7.97 7.25 1d1hA9 TRP 30 HA 0.02 0.24 0.41 -0.75 4.62 4.54 1d1hA9 TRP 30 HB2 0.03 -0.03 0.07 -0.04 3.23 3.26 1d1hA9 TRP 30 HB3 0.03 0.02 0.07 -0.04 3.23 3.31 1d1hA9 TRP 30 HD1 0.03 0.01 0.05 -0.04 7.22 7.26 1d1hA9 TRP 30 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1d1hA9 TRP 30 HE3 0.01 0.41 -0.41 -0.04 7.59 7.56 1d1hA9 TRP 30 HZ2 -0.08 0.02 0.02 -0.04 7.44 7.37 1d1hA9 TRP 30 HZ3 -0.31 -0.12 -0.17 -0.04 7.13 6.48 1d1hA9 TRP 30 HH2 -0.87 -0.02 -0.00 -0.04 7.19 6.26 1d1hA9 ASP 31 H 0.33 0.55 0.14 -0.55 8.40 8.87 1d1hA9 ASP 31 HA 0.14 -0.15 0.34 -0.75 4.63 4.20 1d1hA9 ASP 31 HB2 0.10 0.12 0.42 -0.04 2.71 3.31 1d1hA9 ASP 31 HB3 0.09 0.06 -0.27 -0.04 2.70 2.54 1d1hA9 PHE 32 H 0.09 0.02 0.03 -0.55 8.34 7.93 1d1hA9 PHE 32 HA -0.23 -0.10 0.39 -0.75 4.62 3.92 1d1hA9 PHE 32 HB2 -0.10 0.11 0.05 -0.04 3.15 3.17 1d1hA9 PHE 32 HB3 -0.09 0.18 0.29 -0.04 3.06 3.40 1d1hA9 PHE 32 HD2 -0.28 0.02 -0.03 -0.04 7.28 6.95 1d1hA9 PHE 32 HE2 -0.46 -0.07 -0.01 -0.04 7.38 6.81 1d1hA9 PHE 32 HZ -0.19 -0.12 0.14 -0.04 7.32 7.10 1d1hA9 THR 33 H -0.46 0.06 0.17 -0.55 8.28 7.51 1d1hA9 THR 33 HA -0.54 0.24 0.90 -0.75 4.39 4.23 1d1hA9 THR 33 HB -0.06 -0.00 0.05 -0.04 4.32 4.26 1d1hA9 THR 33 HG23 -0.15 0.01 0.05 -0.04 1.22 1.08 1d1hA9 PHE 34 H -1.15 -0.02 0.08 -0.55 8.34 6.71 1d1hA9 PHE 34 HA -0.30 0.20 0.93 -0.75 4.62 4.69 1d1hA9 PHE 34 HB2 -0.15 0.08 0.01 -0.04 3.15 3.06 1d1hA9 PHE 34 HB3 -0.18 0.01 -0.07 -0.04 3.06 2.78 1d1hA9 PHE 34 HD2 -0.09 -0.00 -0.04 -0.04 7.28 7.11 1d1hA9 PHE 34 HE2 0.07 0.01 0.03 -0.04 7.38 7.46 1d1hA9 PHE 34 HZ 0.10 0.02 0.03 -0.04 7.32 7.44 1d1hA9 SER 35 H -0.16 0.20 -0.03 -0.55 8.46 7.93 1d1hA9 SER 35 HA 0.10 0.25 0.66 -0.75 4.49 4.75 1d1hA9 SER 35 HB2 0.20 0.08 -0.06 -0.04 3.95 4.12 1d1hA9 SER 35 HB3 -0.02 -0.01 -0.00 -0.04 3.93 3.86