============================================================================= 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 -6.320 4.048 5.530 -99.200 -91.000 PHE 6 1.000 -3.405 -0.515 8.668 -99.200 -91.000 HIS 18 0.900 1.090 10.485 0.917 -99.200 -91.000 PHE 23 1.000 7.135 -8.051 -3.998 -99.200 -91.000 TYR 27 0.840 -0.544 -5.357 5.522 -99.200 -91.000 TRP 30 1.040 1.297 4.974 6.101 -99.200 -91.000 TRP6 30 1.020 -0.368 5.782 4.638 -99.200 -91.000 PHE 32 1.000 5.780 9.489 -3.163 -99.200 -91.000 PHE 34 1.000 6.775 8.762 7.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA2 GLU 1 HA 0.00 -0.04 0.07 -0.75 4.29 3.58 1d1hA2 GLU 1 HB2 0.00 -0.05 -0.01 -0.04 2.09 1.98 1d1hA2 GLU 1 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 1d1hA2 GLU 1 HG2 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1d1hA2 GLU 1 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.30 1d1hA2 CYS 2 H 0.00 0.10 -0.09 -0.55 8.50 7.97 1d1hA2 CYS 2 HA 0.00 0.02 -0.04 -0.75 4.58 3.80 1d1hA2 CYS 2 HB2 0.01 -0.01 -0.17 -0.04 2.97 2.76 1d1hA2 CYS 2 HB3 0.01 0.04 -0.51 -0.04 2.97 2.46 1d1hA2 ARG 3 H 0.00 0.32 0.09 -0.55 8.46 8.33 1d1hA2 ARG 3 HA 0.04 0.11 0.50 -0.75 4.34 4.23 1d1hA2 ARG 3 HB2 -0.00 0.07 0.15 -0.04 1.90 2.07 1d1hA2 ARG 3 HB3 -0.00 -0.02 -0.05 -0.04 1.80 1.69 1d1hA2 ARG 3 HG2 0.01 0.10 -0.03 -0.04 1.67 1.71 1d1hA2 ARG 3 HG3 0.02 0.04 -0.71 -0.04 1.67 0.98 1d1hA2 ARG 3 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.11 1d1hA2 ARG 3 HD3 0.02 -0.02 -0.28 -0.04 3.22 2.90 1d1hA2 TYR 4 H 0.12 0.33 0.22 -0.55 8.29 8.41 1d1hA2 TYR 4 HA -0.13 -0.07 0.30 -0.75 4.56 3.91 1d1hA2 TYR 4 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.07 1d1hA2 TYR 4 HB3 -0.06 0.10 0.10 -0.04 2.98 3.08 1d1hA2 TYR 4 HD2 -0.04 -0.01 -0.23 -0.04 7.15 6.82 1d1hA2 TYR 4 HE2 -0.00 0.05 0.03 -0.04 6.85 6.89 1d1hA2 LEU 5 H -1.89 0.05 0.07 -0.55 8.37 6.05 1d1hA2 LEU 5 HA -1.30 0.12 0.38 -0.75 4.35 2.80 1d1hA2 LEU 5 HB2 -2.21 -0.05 0.17 -0.04 1.64 -0.50 1d1hA2 LEU 5 HB3 -2.08 0.06 0.06 -0.04 1.64 -0.36 1d1hA2 LEU 5 HG -3.12 -0.08 0.05 -0.04 1.64 -1.55 1d1hA2 LEU 5 HD13 -0.42 0.01 0.03 -0.04 0.93 0.51 1d1hA2 LEU 5 HD23 -1.37 -0.01 0.13 -0.04 0.89 -0.40 1d1hA2 PHE 6 H -0.49 0.39 0.36 -0.55 8.34 8.05 1d1hA2 PHE 6 HA -0.30 -0.06 0.34 -0.75 4.62 3.85 1d1hA2 PHE 6 HB2 -0.04 0.20 0.48 -0.04 3.15 3.75 1d1hA2 PHE 6 HB3 -0.15 -0.06 0.20 -0.04 3.06 3.01 1d1hA2 PHE 6 HD2 -0.34 0.02 -0.02 -0.04 7.28 6.90 1d1hA2 PHE 6 HE2 -0.23 -0.01 -0.03 -0.04 7.38 7.07 1d1hA2 PHE 6 HZ -0.16 -0.01 -0.02 -0.04 7.32 7.08 1d1hA2 GLY 7 H -0.02 0.01 0.14 -0.55 8.43 8.01 1d1hA2 GLY 7 HA2 0.08 0.18 0.92 -0.51 4.01 4.68 1d1hA2 GLY 7 HA3 0.04 -0.01 0.18 -0.51 4.01 3.71 1d1hA2 GLY 8 H 0.06 0.15 0.11 -0.55 8.43 8.21 1d1hA2 GLY 8 HA2 0.05 0.22 0.46 -0.51 4.01 4.23 1d1hA2 GLY 8 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1d1hA2 CYS 9 H 0.02 0.54 0.33 -0.55 8.50 8.84 1d1hA2 CYS 9 HA 0.01 0.14 0.90 -0.75 4.58 4.87 1d1hA2 CYS 9 HB2 -0.01 -0.04 -0.09 -0.04 2.97 2.80 1d1hA2 CYS 9 HB3 -0.00 0.12 -0.28 -0.04 2.97 2.76 1d1hA2 LYS 10 H 0.00 0.14 0.16 -0.55 8.42 8.17 1d1hA2 LYS 10 HA 0.01 0.21 0.75 -0.75 4.32 4.53 1d1hA2 LYS 10 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1d1hA2 LYS 10 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 1d1hA2 LYS 10 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 1d1hA2 LYS 10 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 1d1hA2 LYS 10 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1d1hA2 LYS 10 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 1d1hA2 LYS 10 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1d1hA2 LYS 10 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1d1hA2 THR 11 H 0.00 0.07 0.05 -0.55 8.28 7.86 1d1hA2 THR 11 HA 0.02 0.24 0.68 -0.75 4.39 4.58 1d1hA2 THR 11 HB 0.01 -0.19 -0.04 -0.04 4.32 4.06 1d1hA2 THR 11 HG23 0.03 0.05 0.03 -0.04 1.22 1.28 1d1hA2 THR 12 H 0.01 0.25 0.15 -0.55 8.28 8.14 1d1hA2 THR 12 HA -0.03 -0.13 0.54 -0.75 4.39 4.01 1d1hA2 THR 12 HB -0.00 -0.02 0.17 -0.04 4.32 4.43 1d1hA2 THR 12 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 1d1hA2 SER 13 H -0.00 0.03 -0.19 -0.55 8.46 7.75 1d1hA2 SER 13 HA -0.02 0.27 0.57 -0.75 4.49 4.55 1d1hA2 SER 13 HB2 -0.01 0.07 0.13 -0.04 3.95 4.11 1d1hA2 SER 13 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 1d1hA2 ASP 14 H -0.01 0.28 -0.83 -0.55 8.40 7.29 1d1hA2 ASP 14 HA -0.00 0.18 0.72 -0.75 4.63 4.77 1d1hA2 ASP 14 HB2 -0.00 0.14 0.18 -0.04 2.71 2.98 1d1hA2 ASP 14 HB3 0.00 0.06 0.24 -0.04 2.70 2.96 1d1hA2 CYS 15 H -0.02 0.28 -0.36 -0.55 8.50 7.86 1d1hA2 CYS 15 HA -0.01 -0.12 0.94 -0.75 4.58 4.63 1d1hA2 CYS 15 HB2 -0.03 0.16 -0.22 -0.04 2.97 2.84 1d1hA2 CYS 15 HB3 -0.05 0.08 -0.04 -0.04 2.97 2.91 1d1hA2 CYS 16 H -0.01 0.27 -0.30 -0.55 8.50 7.91 1d1hA2 CYS 16 HA 0.01 0.11 0.20 -0.75 4.58 4.15 1d1hA2 CYS 16 HB2 0.06 -0.07 -0.06 -0.04 2.97 2.86 1d1hA2 CYS 16 HB3 0.05 -0.07 0.10 -0.04 2.97 3.01 1d1hA2 LYS 17 H 0.02 0.03 0.07 -0.55 8.42 7.98 1d1hA2 LYS 17 HA -0.05 0.30 0.74 -0.75 4.32 4.55 1d1hA2 LYS 17 HB2 -0.23 -0.18 0.18 -0.04 1.87 1.60 1d1hA2 LYS 17 HB3 -0.08 0.07 0.03 -0.04 1.79 1.76 1d1hA2 LYS 17 HG2 -0.06 0.06 -0.01 -0.04 1.46 1.41 1d1hA2 LYS 17 HG3 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1d1hA2 LYS 17 HD2 -0.12 -0.09 0.07 -0.04 1.69 1.51 1d1hA2 LYS 17 HD3 -0.12 0.03 0.02 -0.04 1.68 1.57 1d1hA2 LYS 17 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1d1hA2 LYS 17 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1d1hA2 HIS 18 H 0.00 0.06 0.09 -0.55 8.41 8.02 1d1hA2 HIS 18 HA 0.24 0.12 0.32 -0.75 4.63 4.55 1d1hA2 HIS 18 HB2 0.17 -0.04 0.04 -0.04 3.26 3.39 1d1hA2 HIS 18 HB3 -0.13 -0.01 0.10 -0.04 3.20 3.12 1d1hA2 HIS 18 HD2 -0.33 0.01 0.03 -0.04 6.97 6.65 1d1hA2 HIS 18 HE1 0.13 0.03 -0.02 -0.04 7.75 7.84 1d1hA2 LEU 19 H 0.25 -0.13 -1.03 -0.55 8.37 6.92 1d1hA2 LEU 19 HA 0.17 0.09 0.28 -0.75 4.35 4.14 1d1hA2 LEU 19 HB2 -0.03 -0.07 -0.32 -0.04 1.64 1.18 1d1hA2 LEU 19 HB3 -0.15 -0.01 -0.29 -0.04 1.64 1.15 1d1hA2 LEU 19 HG -0.77 -0.03 -0.36 -0.04 1.64 0.43 1d1hA2 LEU 19 HD13 -0.20 -0.09 -0.09 -0.04 0.93 0.52 1d1hA2 LEU 19 HD23 -0.86 -0.04 -0.62 -0.04 0.89 -0.67 1d1hA2 GLY 20 H -0.04 0.22 -0.05 -0.55 8.43 8.02 1d1hA2 GLY 20 HA2 -0.01 0.13 0.67 -0.51 4.01 4.28 1d1hA2 GLY 20 HA3 0.01 0.10 0.25 -0.51 4.01 3.86 1d1hA2 CYS 21 H -0.04 0.14 0.15 -0.55 8.50 8.20 1d1hA2 CYS 21 HA -0.07 0.17 0.46 -0.75 4.58 4.39 1d1hA2 CYS 21 HB2 -0.04 0.17 -0.24 -0.04 2.97 2.83 1d1hA2 CYS 21 HB3 -0.06 -0.19 -0.65 -0.04 2.97 2.04 1d1hA2 LYS 22 H -0.14 0.34 0.16 -0.55 8.42 8.22 1d1hA2 LYS 22 HA -0.51 0.20 0.92 -0.75 4.32 4.17 1d1hA2 LYS 22 HB2 -0.16 0.07 0.13 -0.04 1.87 1.87 1d1hA2 LYS 22 HB3 -0.20 -0.17 0.02 -0.04 1.79 1.39 1d1hA2 LYS 22 HG2 -0.11 0.01 -0.03 -0.04 1.46 1.29 1d1hA2 LYS 22 HG3 -0.28 -0.00 -0.02 -0.04 1.46 1.12 1d1hA2 LYS 22 HD2 -0.19 0.02 -0.78 -0.04 1.69 0.69 1d1hA2 LYS 22 HD3 -0.09 0.07 -0.13 -0.04 1.68 1.49 1d1hA2 LYS 22 HE2 -0.46 -0.03 0.06 -0.04 2.99 2.53 1d1hA2 LYS 22 HE3 -0.14 0.02 -0.06 -0.04 2.99 2.77 1d1hA2 PHE 23 H -1.10 0.23 0.03 -0.55 8.34 6.94 1d1hA2 PHE 23 HA -0.04 0.09 0.36 -0.75 4.62 4.27 1d1hA2 PHE 23 HB2 -0.02 0.05 0.19 -0.04 3.15 3.32 1d1hA2 PHE 23 HB3 -0.02 0.04 0.11 -0.04 3.06 3.15 1d1hA2 PHE 23 HD2 -0.01 0.01 0.06 -0.04 7.28 7.30 1d1hA2 PHE 23 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 1d1hA2 PHE 23 HZ 0.00 0.02 0.03 -0.04 7.32 7.33 1d1hA2 ARG 24 H -0.04 0.48 0.51 -0.55 8.46 8.85 1d1hA2 ARG 24 HA 0.01 0.05 0.36 -0.75 4.34 4.01 1d1hA2 ARG 24 HB2 0.07 -0.07 -0.58 -0.04 1.90 1.27 1d1hA2 ARG 24 HB3 -0.01 -0.01 -0.11 -0.04 1.80 1.63 1d1hA2 ARG 24 HG2 0.08 0.06 0.27 -0.04 1.67 2.03 1d1hA2 ARG 24 HG3 0.11 -0.03 0.07 -0.04 1.67 1.77 1d1hA2 ARG 24 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1d1hA2 ARG 24 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1d1hA2 ASP 25 H -0.18 0.24 0.12 -0.55 8.40 8.03 1d1hA2 ASP 25 HA -0.34 0.13 0.49 -0.75 4.63 4.15 1d1hA2 ASP 25 HB2 -0.47 0.05 0.20 -0.04 2.71 2.45 1d1hA2 ASP 25 HB3 -1.78 -0.04 0.03 -0.04 2.70 0.87 1d1hA2 LYS 26 H -0.23 0.17 -0.00 -0.55 8.42 7.81 1d1hA2 LYS 26 HA -0.09 0.04 0.34 -0.75 4.32 3.86 1d1hA2 LYS 26 HB2 -0.11 0.09 -0.42 -0.04 1.87 1.39 1d1hA2 LYS 26 HB3 -0.07 0.04 0.23 -0.04 1.79 1.95 1d1hA2 LYS 26 HG2 -0.02 -0.05 0.10 -0.04 1.46 1.45 1d1hA2 LYS 26 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.38 1d1hA2 LYS 26 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1d1hA2 LYS 26 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1d1hA2 LYS 26 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1d1hA2 LYS 26 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1d1hA2 TYR 27 H -0.71 0.02 -0.77 -0.55 8.29 6.28 1d1hA2 TYR 27 HA -0.02 0.32 0.71 -0.75 4.56 4.82 1d1hA2 TYR 27 HB2 0.02 -0.24 0.05 -0.04 3.06 2.85 1d1hA2 TYR 27 HB3 0.02 0.08 -0.23 -0.04 2.98 2.82 1d1hA2 TYR 27 HD2 -0.03 0.01 -0.44 -0.04 7.15 6.66 1d1hA2 TYR 27 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 1d1hA2 CYS 28 H 0.13 -0.00 0.17 -0.55 8.50 8.24 1d1hA2 CYS 28 HA -0.01 0.20 0.75 -0.75 4.58 4.76 1d1hA2 CYS 28 HB2 -0.20 0.03 -0.05 -0.04 2.97 2.71 1d1hA2 CYS 28 HB3 -0.13 -0.09 -0.17 -0.04 2.97 2.53 1d1hA2 ALA 29 H -0.05 0.60 0.18 -0.55 8.40 8.58 1d1hA2 ALA 29 HA -0.45 0.08 0.97 -0.75 4.34 4.18 1d1hA2 ALA 29 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 1d1hA2 TRP 30 H -0.57 0.06 0.12 -0.55 7.97 7.04 1d1hA2 TRP 30 HA -0.04 0.15 0.34 -0.75 4.62 4.32 1d1hA2 TRP 30 HB2 -0.10 0.01 0.06 -0.04 3.23 3.16 1d1hA2 TRP 30 HB3 -0.10 0.03 0.06 -0.04 3.23 3.17 1d1hA2 TRP 30 HD1 -0.22 0.04 0.03 -0.04 7.22 7.02 1d1hA2 TRP 30 HE1 -0.25 0.03 0.02 -0.04 10.20 9.96 1d1hA2 TRP 30 HE3 -0.02 0.34 -0.62 -0.04 7.59 7.25 1d1hA2 TRP 30 HZ2 -0.24 0.04 0.02 -0.04 7.44 7.22 1d1hA2 TRP 30 HZ3 -0.03 -0.16 -0.19 -0.04 7.13 6.71 1d1hA2 TRP 30 HH2 -0.12 -0.01 -0.00 -0.04 7.19 7.02 1d1hA2 ASP 31 H 0.37 0.50 0.17 -0.55 8.40 8.90 1d1hA2 ASP 31 HA 0.19 -0.01 0.33 -0.75 4.63 4.38 1d1hA2 ASP 31 HB2 0.11 0.32 0.10 -0.04 2.71 3.19 1d1hA2 ASP 31 HB3 0.12 -0.01 -0.10 -0.04 2.70 2.67 1d1hA2 PHE 32 H 0.20 0.15 0.06 -0.55 8.34 8.19 1d1hA2 PHE 32 HA 0.04 0.05 0.39 -0.75 4.62 4.34 1d1hA2 PHE 32 HB2 0.10 0.44 -0.01 -0.04 3.15 3.64 1d1hA2 PHE 32 HB3 0.08 -0.11 -0.05 -0.04 3.06 2.94 1d1hA2 PHE 32 HD2 0.10 -0.01 -0.01 -0.04 7.28 7.32 1d1hA2 PHE 32 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.38 1d1hA2 PHE 32 HZ 0.04 -0.00 -0.00 -0.04 7.32 7.31 1d1hA2 THR 33 H -0.62 0.20 0.09 -0.55 8.28 7.40 1d1hA2 THR 33 HA -0.38 0.07 0.37 -0.75 4.39 3.70 1d1hA2 THR 33 HB -0.28 0.06 0.09 -0.04 4.32 4.15 1d1hA2 THR 33 HG23 -0.82 0.01 -0.02 -0.04 1.22 0.35 1d1hA2 PHE 34 H -0.12 0.23 0.42 -0.55 8.34 8.31 1d1hA2 PHE 34 HA -0.16 0.01 0.35 -0.75 4.62 4.06 1d1hA2 PHE 34 HB2 -0.28 -0.04 0.18 -0.04 3.15 2.97 1d1hA2 PHE 34 HB3 -0.24 0.05 0.12 -0.04 3.06 2.96 1d1hA2 PHE 34 HD2 -0.12 0.13 -0.23 -0.04 7.28 7.02 1d1hA2 PHE 34 HE2 -0.05 0.01 -0.04 -0.04 7.38 7.26 1d1hA2 PHE 34 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.22 1d1hA2 SER 35 H 0.09 -0.02 -1.08 -0.55 8.46 6.90 1d1hA2 SER 35 HA 0.08 -0.05 -0.02 -0.75 4.49 3.75 1d1hA2 SER 35 HB2 -0.07 0.06 -0.16 -0.04 3.95 3.74 1d1hA2 SER 35 HB3 -0.15 0.26 0.04 -0.04 3.93 4.04