============================================================================= 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 -5.761 6.766 2.684 -99.200 -91.000 PHE 6 1.000 -3.654 -3.629 8.764 -99.200 -91.000 HIS 18 0.900 0.507 10.342 0.961 -99.200 -91.000 PHE 23 1.000 8.330 -9.158 -2.145 -99.200 -91.000 TYR 27 0.840 -0.640 -5.419 5.423 -99.200 -91.000 TRP 30 1.040 1.239 4.752 6.487 -99.200 -91.000 TRP6 30 1.020 -0.437 5.862 5.249 -99.200 -91.000 PHE 32 1.000 10.275 1.830 6.544 -99.200 -91.000 PHE 34 1.000 13.630 7.594 6.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA4 GLU 1 HA -0.00 -0.08 0.13 -0.75 4.29 3.59 1d1hA4 GLU 1 HB2 -0.00 -0.06 -0.00 -0.04 2.09 1.98 1d1hA4 GLU 1 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1d1hA4 GLU 1 HG2 -0.01 0.08 -0.41 -0.04 2.34 1.96 1d1hA4 GLU 1 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1d1hA4 CYS 2 H -0.01 0.07 -0.13 -0.55 8.50 7.89 1d1hA4 CYS 2 HA -0.04 0.12 -0.05 -0.75 4.58 3.85 1d1hA4 CYS 2 HB2 -0.09 0.09 -0.13 -0.04 2.97 2.81 1d1hA4 CYS 2 HB3 -0.05 0.20 -0.56 -0.04 2.97 2.52 1d1hA4 ARG 3 H -0.03 0.43 0.13 -0.55 8.46 8.43 1d1hA4 ARG 3 HA 0.02 0.02 0.68 -0.75 4.34 4.31 1d1hA4 ARG 3 HB2 -0.01 0.26 0.31 -0.04 1.90 2.42 1d1hA4 ARG 3 HB3 0.00 0.10 0.13 -0.04 1.80 2.00 1d1hA4 ARG 3 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 1d1hA4 ARG 3 HG3 0.02 -0.05 -0.38 -0.04 1.67 1.23 1d1hA4 ARG 3 HD2 0.04 -0.05 0.06 -0.04 3.22 3.23 1d1hA4 ARG 3 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.07 1d1hA4 TYR 4 H 0.12 0.21 0.18 -0.55 8.29 8.25 1d1hA4 TYR 4 HA -0.05 -0.04 0.29 -0.75 4.56 4.00 1d1hA4 TYR 4 HB2 -0.00 0.09 0.16 -0.04 3.06 3.26 1d1hA4 TYR 4 HB3 -0.03 0.05 0.15 -0.04 2.98 3.10 1d1hA4 TYR 4 HD2 -0.02 -0.01 0.07 -0.04 7.15 7.14 1d1hA4 TYR 4 HE2 0.33 0.01 0.02 -0.04 6.85 7.16 1d1hA4 LEU 5 H 0.18 0.07 0.09 -0.55 8.37 8.16 1d1hA4 LEU 5 HA -0.35 0.12 0.41 -0.75 4.35 3.78 1d1hA4 LEU 5 HB2 -0.47 -0.05 0.15 -0.04 1.64 1.23 1d1hA4 LEU 5 HB3 -0.10 0.04 0.05 -0.04 1.64 1.59 1d1hA4 LEU 5 HG -0.24 0.06 0.03 -0.04 1.64 1.46 1d1hA4 LEU 5 HD13 -1.69 0.01 0.08 -0.04 0.93 -0.71 1d1hA4 LEU 5 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 1d1hA4 PHE 6 H -0.14 0.49 0.30 -0.55 8.34 8.44 1d1hA4 PHE 6 HA -0.23 -0.01 0.31 -0.75 4.62 3.94 1d1hA4 PHE 6 HB2 -0.17 0.05 -0.48 -0.04 3.15 2.51 1d1hA4 PHE 6 HB3 -0.14 0.01 0.25 -0.04 3.06 3.13 1d1hA4 PHE 6 HD2 -0.25 -0.02 -0.00 -0.04 7.28 6.97 1d1hA4 PHE 6 HE2 -0.26 0.00 0.00 -0.04 7.38 7.08 1d1hA4 PHE 6 HZ -0.26 0.01 0.00 -0.04 7.32 7.02 1d1hA4 GLY 7 H 0.03 0.32 -0.21 -0.55 8.43 8.02 1d1hA4 GLY 7 HA2 0.07 0.12 0.79 -0.51 4.01 4.48 1d1hA4 GLY 7 HA3 0.05 -0.01 0.16 -0.51 4.01 3.70 1d1hA4 GLY 8 H 0.07 0.15 0.11 -0.55 8.43 8.22 1d1hA4 GLY 8 HA2 0.06 0.24 0.47 -0.51 4.01 4.27 1d1hA4 GLY 8 HA3 0.04 -0.02 0.33 -0.51 4.01 3.85 1d1hA4 CYS 9 H -0.00 0.56 0.21 -0.55 8.50 8.72 1d1hA4 CYS 9 HA -0.00 0.09 0.71 -0.75 4.58 4.62 1d1hA4 CYS 9 HB2 -0.02 0.02 -0.06 -0.04 2.97 2.87 1d1hA4 CYS 9 HB3 -0.02 0.24 -0.24 -0.04 2.97 2.91 1d1hA4 LYS 10 H -0.01 0.18 0.14 -0.55 8.42 8.18 1d1hA4 LYS 10 HA -0.01 0.15 0.61 -0.75 4.32 4.32 1d1hA4 LYS 10 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.83 1d1hA4 LYS 10 HB3 -0.00 0.02 0.10 -0.04 1.79 1.86 1d1hA4 LYS 10 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 1d1hA4 LYS 10 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 1d1hA4 LYS 10 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 1d1hA4 LYS 10 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1d1hA4 LYS 10 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1d1hA4 LYS 10 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1d1hA4 THR 11 H -0.01 0.10 -0.06 -0.55 8.28 7.76 1d1hA4 THR 11 HA -0.00 0.22 0.48 -0.75 4.39 4.33 1d1hA4 THR 11 HB 0.00 0.14 0.11 -0.04 4.32 4.54 1d1hA4 THR 11 HG23 -0.00 0.01 -0.33 -0.04 1.22 0.86 1d1hA4 THR 12 H -0.00 0.22 0.16 -0.55 8.28 8.11 1d1hA4 THR 12 HA -0.02 -0.08 0.62 -0.75 4.39 4.15 1d1hA4 THR 12 HB -0.00 -0.02 0.17 -0.04 4.32 4.43 1d1hA4 THR 12 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 1d1hA4 SER 13 H -0.01 0.01 -0.10 -0.55 8.46 7.82 1d1hA4 SER 13 HA -0.01 0.26 0.55 -0.75 4.49 4.54 1d1hA4 SER 13 HB2 -0.00 0.09 0.13 -0.04 3.95 4.12 1d1hA4 SER 13 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 1d1hA4 ASP 14 H -0.01 0.08 -0.83 -0.55 8.40 7.09 1d1hA4 ASP 14 HA -0.01 0.20 0.59 -0.75 4.63 4.65 1d1hA4 ASP 14 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1d1hA4 ASP 14 HB3 -0.01 0.08 0.24 -0.04 2.70 2.97 1d1hA4 CYS 15 H -0.02 0.24 -0.52 -0.55 8.50 7.65 1d1hA4 CYS 15 HA -0.04 -0.09 0.96 -0.75 4.58 4.66 1d1hA4 CYS 15 HB2 -0.03 0.21 -0.18 -0.04 2.97 2.93 1d1hA4 CYS 15 HB3 -0.06 0.03 0.01 -0.04 2.97 2.91 1d1hA4 CYS 16 H -0.12 0.24 -0.20 -0.55 8.50 7.88 1d1hA4 CYS 16 HA -0.13 0.21 0.36 -0.75 4.58 4.27 1d1hA4 CYS 16 HB2 -0.39 -0.07 -0.03 -0.04 2.97 2.43 1d1hA4 CYS 16 HB3 -0.42 -0.08 0.12 -0.04 2.97 2.54 1d1hA4 LYS 17 H -0.23 0.02 0.09 -0.55 8.42 7.75 1d1hA4 LYS 17 HA -0.00 0.30 0.75 -0.75 4.32 4.61 1d1hA4 LYS 17 HB2 -0.27 -0.10 0.20 -0.04 1.87 1.66 1d1hA4 LYS 17 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 1d1hA4 LYS 17 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 1d1hA4 LYS 17 HG3 -0.07 0.03 -0.05 -0.04 1.46 1.34 1d1hA4 LYS 17 HD2 -0.04 0.03 0.00 -0.04 1.69 1.64 1d1hA4 LYS 17 HD3 -0.09 -0.05 0.03 -0.04 1.68 1.52 1d1hA4 LYS 17 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1d1hA4 LYS 17 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 1d1hA4 HIS 18 H -0.16 0.06 0.11 -0.55 8.41 7.88 1d1hA4 HIS 18 HA 0.14 0.15 0.39 -0.75 4.63 4.56 1d1hA4 HIS 18 HB2 0.62 -0.03 0.01 -0.04 3.26 3.83 1d1hA4 HIS 18 HB3 0.16 -0.01 0.15 -0.04 3.20 3.45 1d1hA4 HIS 18 HD2 -0.03 0.00 0.03 -0.04 6.97 6.92 1d1hA4 HIS 18 HE1 0.02 0.04 0.00 -0.04 7.75 7.78 1d1hA4 LEU 19 H 0.15 -0.07 -1.02 -0.55 8.37 6.88 1d1hA4 LEU 19 HA 0.19 0.10 0.41 -0.75 4.35 4.29 1d1hA4 LEU 19 HB2 -0.05 -0.10 -0.24 -0.04 1.64 1.21 1d1hA4 LEU 19 HB3 -0.06 0.05 -0.36 -0.04 1.64 1.22 1d1hA4 LEU 19 HG -0.29 -0.04 -0.43 -0.04 1.64 0.84 1d1hA4 LEU 19 HD13 -0.06 -0.07 -0.16 -0.04 0.93 0.60 1d1hA4 LEU 19 HD23 -0.35 -0.00 -0.72 -0.04 0.89 -0.22 1d1hA4 GLY 20 H 0.03 0.78 0.05 -0.55 8.43 8.74 1d1hA4 GLY 20 HA2 0.00 0.18 0.85 -0.51 4.01 4.54 1d1hA4 GLY 20 HA3 0.02 0.04 0.22 -0.51 4.01 3.78 1d1hA4 CYS 21 H -0.03 0.16 0.13 -0.55 8.50 8.21 1d1hA4 CYS 21 HA -0.12 0.14 0.56 -0.75 4.58 4.41 1d1hA4 CYS 21 HB2 -0.04 0.12 -0.07 -0.04 2.97 2.94 1d1hA4 CYS 21 HB3 -0.04 -0.29 -0.86 -0.04 2.97 1.73 1d1hA4 LYS 22 H -0.22 0.26 0.21 -0.55 8.42 8.12 1d1hA4 LYS 22 HA -0.22 0.15 0.92 -0.75 4.32 4.42 1d1hA4 LYS 22 HB2 -0.36 -0.02 0.01 -0.04 1.87 1.46 1d1hA4 LYS 22 HB3 -0.42 0.03 0.05 -0.04 1.79 1.40 1d1hA4 LYS 22 HG2 -0.17 0.03 -0.06 -0.04 1.46 1.22 1d1hA4 LYS 22 HG3 -0.17 0.07 -0.19 -0.04 1.46 1.13 1d1hA4 LYS 22 HD2 -0.23 -0.01 0.09 -0.04 1.69 1.50 1d1hA4 LYS 22 HD3 -0.31 -0.04 0.02 -0.04 1.68 1.30 1d1hA4 LYS 22 HE2 -0.09 0.09 0.03 -0.04 2.99 2.98 1d1hA4 LYS 22 HE3 -0.16 -0.05 0.00 -0.04 2.99 2.74 1d1hA4 PHE 23 H -0.28 0.16 0.13 -0.55 8.34 7.80 1d1hA4 PHE 23 HA -0.07 0.03 0.39 -0.75 4.62 4.22 1d1hA4 PHE 23 HB2 -0.04 0.03 0.06 -0.04 3.15 3.15 1d1hA4 PHE 23 HB3 -0.04 0.03 0.13 -0.04 3.06 3.14 1d1hA4 PHE 23 HD2 -0.04 0.02 -0.16 -0.04 7.28 7.07 1d1hA4 PHE 23 HE2 -0.03 0.02 -0.00 -0.04 7.38 7.33 1d1hA4 PHE 23 HZ -0.02 0.02 0.00 -0.04 7.32 7.28 1d1hA4 ARG 24 H 0.08 0.15 0.18 -0.55 8.46 8.32 1d1hA4 ARG 24 HA 0.04 0.02 0.34 -0.75 4.34 3.98 1d1hA4 ARG 24 HB2 0.33 -0.07 -0.42 -0.04 1.90 1.70 1d1hA4 ARG 24 HB3 0.03 0.12 0.21 -0.04 1.80 2.12 1d1hA4 ARG 24 HG2 0.06 0.00 0.03 -0.04 1.67 1.73 1d1hA4 ARG 24 HG3 0.03 0.00 0.14 -0.04 1.67 1.80 1d1hA4 ARG 24 HD2 0.10 -0.03 -0.04 -0.04 3.22 3.21 1d1hA4 ARG 24 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 1d1hA4 ASP 25 H -0.17 0.35 -0.50 -0.55 8.40 7.54 1d1hA4 ASP 25 HA -0.35 0.12 0.57 -0.75 4.63 4.21 1d1hA4 ASP 25 HB2 -0.40 0.00 0.02 -0.04 2.71 2.29 1d1hA4 ASP 25 HB3 -0.44 0.07 0.19 -0.04 2.70 2.48 1d1hA4 LYS 26 H -0.19 0.16 0.02 -0.55 8.42 7.86 1d1hA4 LYS 26 HA -0.06 0.02 0.34 -0.75 4.32 3.87 1d1hA4 LYS 26 HB2 -0.03 0.08 -0.48 -0.04 1.87 1.40 1d1hA4 LYS 26 HB3 0.08 0.04 0.20 -0.04 1.79 2.07 1d1hA4 LYS 26 HG2 0.00 -0.04 0.05 -0.04 1.46 1.44 1d1hA4 LYS 26 HG3 0.03 0.01 -0.03 -0.04 1.46 1.42 1d1hA4 LYS 26 HD2 0.08 0.03 -0.04 -0.04 1.69 1.72 1d1hA4 LYS 26 HD3 0.05 -0.07 0.00 -0.04 1.68 1.62 1d1hA4 LYS 26 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1d1hA4 LYS 26 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1d1hA4 TYR 27 H -0.67 0.15 -0.86 -0.55 8.29 6.36 1d1hA4 TYR 27 HA -0.08 0.18 0.55 -0.75 4.56 4.45 1d1hA4 TYR 27 HB2 -0.23 -0.23 -0.14 -0.04 3.06 2.42 1d1hA4 TYR 27 HB3 -0.14 0.08 -0.26 -0.04 2.98 2.62 1d1hA4 TYR 27 HD2 -0.29 0.05 -0.25 -0.04 7.15 6.62 1d1hA4 TYR 27 HE2 -0.29 0.00 -0.04 -0.04 6.85 6.48 1d1hA4 CYS 28 H 0.08 0.05 -0.07 -0.55 8.50 8.02 1d1hA4 CYS 28 HA -0.10 0.15 0.67 -0.75 4.58 4.55 1d1hA4 CYS 28 HB2 -0.06 0.10 0.04 -0.04 2.97 3.01 1d1hA4 CYS 28 HB3 -0.07 -0.11 -0.20 -0.04 2.97 2.55 1d1hA4 ALA 29 H -0.10 0.55 0.13 -0.55 8.40 8.43 1d1hA4 ALA 29 HA -0.19 0.07 1.00 -0.75 4.34 4.47 1d1hA4 ALA 29 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 1d1hA4 TRP 30 H -0.26 0.07 0.15 -0.55 7.97 7.38 1d1hA4 TRP 30 HA 0.12 0.13 0.32 -0.75 4.62 4.44 1d1hA4 TRP 30 HB2 0.12 -0.03 0.07 -0.04 3.23 3.35 1d1hA4 TRP 30 HB3 0.12 0.05 0.05 -0.04 3.23 3.41 1d1hA4 TRP 30 HD1 0.10 0.02 0.04 -0.04 7.22 7.34 1d1hA4 TRP 30 HE1 0.10 0.03 0.02 -0.04 10.20 10.30 1d1hA4 TRP 30 HE3 0.20 0.21 -0.29 -0.04 7.59 7.66 1d1hA4 TRP 30 HZ2 0.10 0.03 0.02 -0.04 7.44 7.55 1d1hA4 TRP 30 HZ3 0.31 -0.10 -0.10 -0.04 7.13 7.20 1d1hA4 TRP 30 HH2 0.39 0.00 0.00 -0.04 7.19 7.54 1d1hA4 ASP 31 H 0.42 0.45 0.30 -0.55 8.40 9.03 1d1hA4 ASP 31 HA 0.14 0.12 0.44 -0.75 4.63 4.57 1d1hA4 ASP 31 HB2 0.17 0.04 0.18 -0.04 2.71 3.07 1d1hA4 ASP 31 HB3 0.06 -0.04 0.20 -0.04 2.70 2.89 1d1hA4 PHE 32 H 0.31 0.70 -0.50 -0.55 8.34 8.30 1d1hA4 PHE 32 HA 0.05 -0.09 0.23 -0.75 4.62 4.05 1d1hA4 PHE 32 HB2 0.06 0.02 0.07 -0.04 3.15 3.26 1d1hA4 PHE 32 HB3 -0.02 0.01 0.14 -0.04 3.06 3.15 1d1hA4 PHE 32 HD2 0.02 -0.01 -0.02 -0.04 7.28 7.23 1d1hA4 PHE 32 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.35 1d1hA4 PHE 32 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.31 1d1hA4 THR 33 H -0.22 0.09 0.17 -0.55 8.28 7.77 1d1hA4 THR 33 HA -0.93 -0.04 0.39 -0.75 4.39 3.05 1d1hA4 THR 33 HB -0.21 -0.15 -0.05 -0.04 4.32 3.87 1d1hA4 THR 33 HG23 -0.27 0.04 0.14 -0.04 1.22 1.09 1d1hA4 PHE 34 H -1.06 0.22 0.03 -0.55 8.34 6.98 1d1hA4 PHE 34 HA -0.08 0.21 0.87 -0.75 4.62 4.86 1d1hA4 PHE 34 HB2 -0.07 0.00 0.23 -0.04 3.15 3.27 1d1hA4 PHE 34 HB3 -0.09 0.03 0.04 -0.04 3.06 3.00 1d1hA4 PHE 34 HD2 -0.12 0.03 -0.07 -0.04 7.28 7.08 1d1hA4 PHE 34 HE2 -0.16 0.01 -0.04 -0.04 7.38 7.15 1d1hA4 PHE 34 HZ -0.14 0.01 -0.03 -0.04 7.32 7.12 1d1hA4 SER 35 H -0.07 0.15 -0.20 -0.55 8.46 7.80 1d1hA4 SER 35 HA -0.02 0.06 0.16 -0.75 4.49 3.94 1d1hA4 SER 35 HB2 0.02 -0.03 -0.28 -0.04 3.95 3.62 1d1hA4 SER 35 HB3 0.04 0.15 0.14 -0.04 3.93 4.22