============================================================================= 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 -5.430 6.107 3.766 -99.200 -91.000 PHE 6 1.000 -4.242 -3.588 9.051 -99.200 -91.000 HIS 18 0.900 1.248 10.454 1.367 -99.200 -91.000 PHE 23 1.000 7.943 -11.317 -0.237 -99.200 -91.000 TYR 27 0.840 -0.117 -5.463 5.190 -99.200 -91.000 TRP 30 1.040 1.432 5.035 6.283 -99.200 -91.000 TRP6 30 1.020 -0.364 5.947 5.055 -99.200 -91.000 PHE 32 1.000 4.237 4.716 -6.382 -99.200 -91.000 PHE 34 1.000 13.055 4.264 -3.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA16 GLU 1 HA 0.02 -0.10 0.17 -0.75 4.29 3.62 1d1hA16 GLU 1 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1d1hA16 GLU 1 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1d1hA16 GLU 1 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 1d1hA16 GLU 1 HG3 0.01 0.01 -0.34 -0.04 2.34 1.98 1d1hA16 CYS 2 H 0.02 0.10 -0.06 -0.55 8.50 8.03 1d1hA16 CYS 2 HA 0.04 0.06 0.00 -0.75 4.58 3.93 1d1hA16 CYS 2 HB2 0.05 0.00 -0.20 -0.04 2.97 2.78 1d1hA16 CYS 2 HB3 0.04 -0.01 -0.47 -0.04 2.97 2.48 1d1hA16 ARG 3 H 0.05 0.43 0.19 -0.55 8.46 8.57 1d1hA16 ARG 3 HA 0.08 0.08 0.51 -0.75 4.34 4.25 1d1hA16 ARG 3 HB2 0.03 0.09 0.02 -0.04 1.90 2.00 1d1hA16 ARG 3 HB3 0.04 0.00 -0.21 -0.04 1.80 1.59 1d1hA16 ARG 3 HG2 0.03 0.09 -0.05 -0.04 1.67 1.70 1d1hA16 ARG 3 HG3 0.03 -0.05 -0.47 -0.04 1.67 1.14 1d1hA16 ARG 3 HD2 0.05 -0.10 -0.04 -0.04 3.22 3.09 1d1hA16 ARG 3 HD3 0.04 0.01 -0.30 -0.04 3.22 2.93 1d1hA16 TYR 4 H 0.19 0.32 0.21 -0.55 8.29 8.46 1d1hA16 TYR 4 HA 0.01 -0.06 0.25 -0.75 4.56 4.00 1d1hA16 TYR 4 HB2 0.04 0.15 0.17 -0.04 3.06 3.37 1d1hA16 TYR 4 HB3 0.01 0.12 0.08 -0.04 2.98 3.15 1d1hA16 TYR 4 HD2 0.09 0.05 0.05 -0.04 7.15 7.30 1d1hA16 TYR 4 HE2 0.28 -0.01 0.03 -0.04 6.85 7.11 1d1hA16 LEU 5 H -0.60 0.08 0.10 -0.55 8.37 7.40 1d1hA16 LEU 5 HA -0.38 0.25 0.50 -0.75 4.35 3.96 1d1hA16 LEU 5 HB2 -0.93 -0.06 0.14 -0.04 1.64 0.74 1d1hA16 LEU 5 HB3 -0.18 0.03 0.06 -0.04 1.64 1.51 1d1hA16 LEU 5 HG -0.45 0.17 0.19 -0.04 1.64 1.51 1d1hA16 LEU 5 HD13 -1.88 -0.04 0.04 -0.04 0.93 -0.98 1d1hA16 LEU 5 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.79 1d1hA16 PHE 6 H 0.00 0.51 0.34 -0.55 8.34 8.64 1d1hA16 PHE 6 HA -0.14 -0.01 0.35 -0.75 4.62 4.07 1d1hA16 PHE 6 HB2 -0.10 0.09 -0.47 -0.04 3.15 2.63 1d1hA16 PHE 6 HB3 -0.07 -0.00 0.16 -0.04 3.06 3.12 1d1hA16 PHE 6 HD2 -0.16 -0.02 -0.00 -0.04 7.28 7.06 1d1hA16 PHE 6 HE2 -0.18 -0.00 -0.00 -0.04 7.38 7.15 1d1hA16 PHE 6 HZ -0.18 -0.00 -0.00 -0.04 7.32 7.10 1d1hA16 GLY 7 H 0.05 0.32 -0.48 -0.55 8.43 7.78 1d1hA16 GLY 7 HA2 0.07 0.08 0.46 -0.51 4.01 4.11 1d1hA16 GLY 7 HA3 0.06 0.01 0.05 -0.51 4.01 3.62 1d1hA16 GLY 8 H 0.04 0.11 0.10 -0.55 8.43 8.13 1d1hA16 GLY 8 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 1d1hA16 GLY 8 HA3 0.02 -0.02 0.31 -0.51 4.01 3.80 1d1hA16 CYS 9 H -0.01 0.79 0.41 -0.55 8.50 9.15 1d1hA16 CYS 9 HA 0.01 0.08 0.93 -0.75 4.58 4.85 1d1hA16 CYS 9 HB2 0.00 -0.06 -0.04 -0.04 2.97 2.84 1d1hA16 CYS 9 HB3 0.01 -0.00 -0.29 -0.04 2.97 2.64 1d1hA16 LYS 10 H 0.00 0.09 0.19 -0.55 8.42 8.15 1d1hA16 LYS 10 HA -0.01 0.20 0.80 -0.75 4.32 4.56 1d1hA16 LYS 10 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1d1hA16 LYS 10 HB3 0.00 -0.00 0.08 -0.04 1.79 1.84 1d1hA16 LYS 10 HG2 0.00 -0.02 -0.16 -0.04 1.46 1.24 1d1hA16 LYS 10 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1d1hA16 LYS 10 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1d1hA16 LYS 10 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.63 1d1hA16 LYS 10 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1d1hA16 LYS 10 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 1d1hA16 THR 11 H 0.01 0.04 0.12 -0.55 8.28 7.90 1d1hA16 THR 11 HA 0.02 0.26 0.74 -0.75 4.39 4.65 1d1hA16 THR 11 HB 0.03 -0.19 -0.02 -0.04 4.32 4.10 1d1hA16 THR 11 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 1d1hA16 THR 12 H 0.04 0.23 0.18 -0.55 8.28 8.19 1d1hA16 THR 12 HA 0.07 -0.09 0.62 -0.75 4.39 4.24 1d1hA16 THR 12 HB 0.09 -0.03 0.20 -0.04 4.32 4.54 1d1hA16 THR 12 HG23 0.24 0.01 0.09 -0.04 1.22 1.51 1d1hA16 SER 13 H 0.07 0.04 -0.14 -0.55 8.46 7.89 1d1hA16 SER 13 HA 0.06 0.25 0.57 -0.75 4.49 4.62 1d1hA16 SER 13 HB2 0.07 -0.06 0.10 -0.04 3.95 4.02 1d1hA16 SER 13 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 1d1hA16 ASP 14 H 0.04 0.26 -0.88 -0.55 8.40 7.27 1d1hA16 ASP 14 HA 0.02 0.17 0.77 -0.75 4.63 4.83 1d1hA16 ASP 14 HB2 0.02 0.23 0.18 -0.04 2.71 3.10 1d1hA16 ASP 14 HB3 0.02 0.04 0.22 -0.04 2.70 2.94 1d1hA16 CYS 15 H 0.04 0.25 -0.19 -0.55 8.50 8.05 1d1hA16 CYS 15 HA 0.04 -0.10 0.91 -0.75 4.58 4.67 1d1hA16 CYS 15 HB2 0.05 0.12 -0.23 -0.04 2.97 2.87 1d1hA16 CYS 15 HB3 0.02 0.11 -0.03 -0.04 2.97 3.03 1d1hA16 CYS 16 H 0.07 0.27 -0.32 -0.55 8.50 7.97 1d1hA16 CYS 16 HA 0.06 0.12 0.24 -0.75 4.58 4.24 1d1hA16 CYS 16 HB2 0.22 -0.07 -0.06 -0.04 2.97 3.02 1d1hA16 CYS 16 HB3 0.23 -0.07 0.11 -0.04 2.97 3.19 1d1hA16 LYS 17 H 0.12 0.04 0.08 -0.55 8.42 8.11 1d1hA16 LYS 17 HA -0.14 0.29 0.74 -0.75 4.32 4.45 1d1hA16 LYS 17 HB2 -0.09 -0.16 0.21 -0.04 1.87 1.78 1d1hA16 LYS 17 HB3 -0.22 0.06 0.03 -0.04 1.79 1.62 1d1hA16 LYS 17 HG2 -0.10 0.10 -0.05 -0.04 1.46 1.37 1d1hA16 LYS 17 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 1d1hA16 LYS 17 HD2 -0.10 0.03 0.00 -0.04 1.69 1.58 1d1hA16 LYS 17 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 1d1hA16 LYS 17 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 1d1hA16 LYS 17 HE3 -0.04 -0.07 0.05 -0.04 2.99 2.89 1d1hA16 HIS 18 H 0.13 0.08 0.11 -0.55 8.41 8.18 1d1hA16 HIS 18 HA 0.18 0.09 0.40 -0.75 4.63 4.55 1d1hA16 HIS 18 HB2 0.43 -0.02 0.05 -0.04 3.26 3.68 1d1hA16 HIS 18 HB3 0.11 -0.02 0.12 -0.04 3.20 3.37 1d1hA16 HIS 18 HD2 0.08 -0.01 0.05 -0.04 6.97 7.05 1d1hA16 HIS 18 HE1 -0.04 0.03 0.02 -0.04 7.75 7.71 1d1hA16 LEU 19 H 0.24 -0.12 -1.08 -0.55 8.37 6.87 1d1hA16 LEU 19 HA 0.18 0.20 0.25 -0.75 4.35 4.22 1d1hA16 LEU 19 HB2 0.03 -0.11 -0.33 -0.04 1.64 1.18 1d1hA16 LEU 19 HB3 -0.06 0.05 -0.31 -0.04 1.64 1.27 1d1hA16 LEU 19 HG -0.51 -0.05 -0.49 -0.04 1.64 0.56 1d1hA16 LEU 19 HD13 -0.35 -0.08 -0.17 -0.04 0.93 0.29 1d1hA16 LEU 19 HD23 -0.62 0.05 -0.68 -0.04 0.89 -0.40 1d1hA16 GLY 20 H 0.04 0.34 0.00 -0.55 8.43 8.26 1d1hA16 GLY 20 HA2 0.17 0.08 0.68 -0.51 4.01 4.43 1d1hA16 GLY 20 HA3 0.14 0.15 0.30 -0.51 4.01 4.09 1d1hA16 CYS 21 H 0.06 0.07 0.21 -0.55 8.50 8.30 1d1hA16 CYS 21 HA -0.08 0.31 0.60 -0.75 4.58 4.66 1d1hA16 CYS 21 HB2 0.01 0.09 -0.17 -0.04 2.97 2.86 1d1hA16 CYS 21 HB3 0.00 -0.24 -0.52 -0.04 2.97 2.17 1d1hA16 LYS 22 H -0.19 0.41 0.26 -0.55 8.42 8.34 1d1hA16 LYS 22 HA -0.01 0.12 0.84 -0.75 4.32 4.51 1d1hA16 LYS 22 HB2 -0.17 0.05 -0.07 -0.04 1.87 1.63 1d1hA16 LYS 22 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1d1hA16 LYS 22 HG2 -0.09 0.13 -0.06 -0.04 1.46 1.39 1d1hA16 LYS 22 HG3 -0.23 -0.04 0.05 -0.04 1.46 1.20 1d1hA16 LYS 22 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.58 1d1hA16 LYS 22 HD3 -0.01 0.09 -0.01 -0.04 1.68 1.71 1d1hA16 LYS 22 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1d1hA16 LYS 22 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1d1hA16 PHE 23 H 0.14 0.13 0.12 -0.55 8.34 8.18 1d1hA16 PHE 23 HA -0.07 0.07 0.45 -0.75 4.62 4.32 1d1hA16 PHE 23 HB2 -0.04 0.02 0.09 -0.04 3.15 3.17 1d1hA16 PHE 23 HB3 -0.05 0.02 0.14 -0.04 3.06 3.13 1d1hA16 PHE 23 HD2 -0.04 -0.02 -0.01 -0.04 7.28 7.18 1d1hA16 PHE 23 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.28 1d1hA16 PHE 23 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 1d1hA16 ARG 24 H -0.26 0.15 0.15 -0.55 8.46 7.95 1d1hA16 ARG 24 HA -0.37 -0.00 0.34 -0.75 4.34 3.55 1d1hA16 ARG 24 HB2 -2.28 -0.07 -0.34 -0.04 1.90 -0.83 1d1hA16 ARG 24 HB3 -0.69 0.12 0.13 -0.04 1.80 1.32 1d1hA16 ARG 24 HG2 -0.28 -0.02 0.14 -0.04 1.67 1.46 1d1hA16 ARG 24 HG3 -0.41 -0.02 0.04 -0.04 1.67 1.23 1d1hA16 ARG 24 HD2 -0.28 0.05 0.04 -0.04 3.22 2.98 1d1hA16 ARG 24 HD3 -0.15 -0.01 0.06 -0.04 3.22 3.07 1d1hA16 ASP 25 H -0.29 0.20 -0.82 -0.55 8.40 6.94 1d1hA16 ASP 25 HA -0.36 0.07 0.66 -0.75 4.63 4.25 1d1hA16 ASP 25 HB2 -0.44 0.01 -0.15 -0.04 2.71 2.09 1d1hA16 ASP 25 HB3 -1.34 -0.07 0.04 -0.04 2.70 1.29 1d1hA16 LYS 26 H -0.16 0.10 -0.05 -0.55 8.42 7.75 1d1hA16 LYS 26 HA -0.11 0.13 0.38 -0.75 4.32 3.97 1d1hA16 LYS 26 HB2 -0.04 0.06 0.13 -0.04 1.87 1.99 1d1hA16 LYS 26 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.74 1d1hA16 LYS 26 HG2 0.02 -0.06 -0.11 -0.04 1.46 1.27 1d1hA16 LYS 26 HG3 -0.00 -0.02 -0.33 -0.04 1.46 1.06 1d1hA16 LYS 26 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1d1hA16 LYS 26 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1d1hA16 LYS 26 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.87 1d1hA16 LYS 26 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1d1hA16 TYR 27 H -0.34 -0.15 -0.87 -0.55 8.29 6.38 1d1hA16 TYR 27 HA -0.11 0.34 0.59 -0.75 4.56 4.63 1d1hA16 TYR 27 HB2 -0.25 -0.23 0.03 -0.04 3.06 2.58 1d1hA16 TYR 27 HB3 -0.27 -0.00 -0.12 -0.04 2.98 2.54 1d1hA16 TYR 27 HD2 -0.24 0.01 -0.21 -0.04 7.15 6.67 1d1hA16 TYR 27 HE2 -0.17 0.01 -0.06 -0.04 6.85 6.59 1d1hA16 CYS 28 H 0.11 0.02 0.16 -0.55 8.50 8.24 1d1hA16 CYS 28 HA -0.08 0.26 0.83 -0.75 4.58 4.84 1d1hA16 CYS 28 HB2 -0.07 0.21 0.07 -0.04 2.97 3.13 1d1hA16 CYS 28 HB3 -0.06 -0.16 -0.14 -0.04 2.97 2.57 1d1hA16 ALA 29 H -0.07 0.60 0.21 -0.55 8.40 8.59 1d1hA16 ALA 29 HA -0.25 0.04 0.95 -0.75 4.34 4.32 1d1hA16 ALA 29 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1d1hA16 TRP 30 H -0.42 0.03 0.12 -0.55 7.97 7.16 1d1hA16 TRP 30 HA 0.05 0.16 0.32 -0.75 4.62 4.39 1d1hA16 TRP 30 HB2 0.03 -0.01 0.06 -0.04 3.23 3.27 1d1hA16 TRP 30 HB3 0.04 0.00 0.09 -0.04 3.23 3.32 1d1hA16 TRP 30 HD1 0.01 0.02 0.04 -0.04 7.22 7.25 1d1hA16 TRP 30 HE1 -0.02 0.01 0.02 -0.04 10.20 10.18 1d1hA16 TRP 30 HE3 0.04 0.23 -0.44 -0.04 7.59 7.38 1d1hA16 TRP 30 HZ2 -0.09 0.03 0.01 -0.04 7.44 7.35 1d1hA16 TRP 30 HZ3 -0.12 -0.13 -0.13 -0.04 7.13 6.70 1d1hA16 TRP 30 HH2 -0.55 -0.00 -0.01 -0.04 7.19 6.59 1d1hA16 ASP 31 H 0.42 0.48 0.29 -0.55 8.40 9.05 1d1hA16 ASP 31 HA 0.21 -0.12 0.36 -0.75 4.63 4.33 1d1hA16 ASP 31 HB2 0.16 0.22 0.48 -0.04 2.71 3.53 1d1hA16 ASP 31 HB3 0.16 -0.03 0.01 -0.04 2.70 2.81 1d1hA16 PHE 32 H 0.29 -0.02 -0.01 -0.55 8.34 8.05 1d1hA16 PHE 32 HA 0.08 0.17 0.20 -0.75 4.62 4.31 1d1hA16 PHE 32 HB2 0.05 0.47 0.15 -0.04 3.15 3.78 1d1hA16 PHE 32 HB3 0.03 -0.16 0.13 -0.04 3.06 3.02 1d1hA16 PHE 32 HD2 0.01 0.00 0.03 -0.04 7.28 7.28 1d1hA16 PHE 32 HE2 0.01 -0.07 -0.06 -0.04 7.38 7.22 1d1hA16 PHE 32 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.20 1d1hA16 THR 33 H 0.11 0.05 0.22 -0.55 8.28 8.11 1d1hA16 THR 33 HA -0.06 0.04 0.33 -0.75 4.39 3.94 1d1hA16 THR 33 HB -0.47 -0.04 0.02 -0.04 4.32 3.79 1d1hA16 THR 33 HG23 -1.37 0.02 -0.24 -0.04 1.22 -0.42 1d1hA16 PHE 34 H -0.04 -0.01 0.15 -0.55 8.34 7.89 1d1hA16 PHE 34 HA -0.10 -0.02 0.32 -0.75 4.62 4.06 1d1hA16 PHE 34 HB2 -0.14 0.16 -0.38 -0.04 3.15 2.75 1d1hA16 PHE 34 HB3 -0.05 0.10 0.17 -0.04 3.06 3.24 1d1hA16 PHE 34 HD2 -0.05 0.03 0.04 -0.04 7.28 7.26 1d1hA16 PHE 34 HE2 -0.02 0.00 0.01 -0.04 7.38 7.34 1d1hA16 PHE 34 HZ -0.01 -0.00 0.01 -0.04 7.32 7.27 1d1hA16 SER 35 H -0.86 0.13 0.05 -0.55 8.46 7.22 1d1hA16 SER 35 HA -0.14 0.20 0.54 -0.75 4.49 4.34 1d1hA16 SER 35 HB2 -0.18 0.03 0.06 -0.04 3.95 3.80 1d1hA16 SER 35 HB3 -0.35 -0.01 0.00 -0.04 3.93 3.53