============================================================================= 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 -5.930 6.427 3.537 -99.200 -91.000 PHE 6 1.000 -5.387 -4.432 8.223 -99.200 -91.000 HIS 18 0.900 1.072 10.430 1.182 -99.200 -91.000 PHE 23 1.000 4.815 -7.513 -6.150 -99.200 -91.000 TYR 27 0.840 -0.217 -5.646 5.219 -99.200 -91.000 TRP 30 1.040 1.314 4.829 6.374 -99.200 -91.000 TRP6 30 1.020 -0.300 6.069 5.184 -99.200 -91.000 PHE 32 1.000 9.090 1.829 -0.737 -99.200 -91.000 PHE 34 1.000 10.083 -3.443 4.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA12 GLU 1 HA 0.02 -0.05 0.10 -0.75 4.29 3.60 1d1hA12 GLU 1 HB2 0.02 -0.16 0.04 -0.04 2.09 1.95 1d1hA12 GLU 1 HB3 0.01 -0.00 0.03 -0.04 1.99 1.98 1d1hA12 GLU 1 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1d1hA12 GLU 1 HG3 0.02 0.05 -0.18 -0.04 2.34 2.18 1d1hA12 CYS 2 H 0.03 0.08 -0.14 -0.55 8.50 7.93 1d1hA12 CYS 2 HA 0.03 0.12 -0.03 -0.75 4.58 3.94 1d1hA12 CYS 2 HB2 0.04 0.07 -0.07 -0.04 2.97 2.97 1d1hA12 CYS 2 HB3 0.04 0.17 -0.58 -0.04 2.97 2.56 1d1hA12 ARG 3 H 0.02 0.47 0.14 -0.55 8.46 8.54 1d1hA12 ARG 3 HA 0.05 0.03 0.60 -0.75 4.34 4.26 1d1hA12 ARG 3 HB2 0.01 0.20 0.15 -0.04 1.90 2.21 1d1hA12 ARG 3 HB3 0.00 0.01 -0.02 -0.04 1.80 1.75 1d1hA12 ARG 3 HG2 0.01 0.20 -0.08 -0.04 1.67 1.75 1d1hA12 ARG 3 HG3 -0.00 -0.22 -0.55 -0.04 1.67 0.85 1d1hA12 ARG 3 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1d1hA12 ARG 3 HD3 0.02 -0.10 -0.18 -0.04 3.22 2.92 1d1hA12 TYR 4 H 0.16 0.25 0.21 -0.55 8.29 8.36 1d1hA12 TYR 4 HA -0.09 -0.03 0.25 -0.75 4.56 3.94 1d1hA12 TYR 4 HB2 -0.01 0.10 0.15 -0.04 3.06 3.26 1d1hA12 TYR 4 HB3 -0.03 0.11 0.07 -0.04 2.98 3.09 1d1hA12 TYR 4 HD2 0.01 0.05 0.06 -0.04 7.15 7.23 1d1hA12 TYR 4 HE2 0.17 0.02 0.02 -0.04 6.85 7.02 1d1hA12 LEU 5 H -0.08 0.10 0.09 -0.55 8.37 7.92 1d1hA12 LEU 5 HA -0.44 0.16 0.51 -0.75 4.35 3.82 1d1hA12 LEU 5 HB2 -0.74 -0.05 0.12 -0.04 1.64 0.92 1d1hA12 LEU 5 HB3 -0.05 0.02 0.15 -0.04 1.64 1.72 1d1hA12 LEU 5 HG -0.28 0.08 -0.04 -0.04 1.64 1.36 1d1hA12 LEU 5 HD13 -1.25 0.00 0.06 -0.04 0.93 -0.29 1d1hA12 LEU 5 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 1d1hA12 PHE 6 H -0.09 0.46 0.37 -0.55 8.34 8.52 1d1hA12 PHE 6 HA -0.18 -0.02 0.33 -0.75 4.62 3.99 1d1hA12 PHE 6 HB2 -0.14 -0.06 -0.35 -0.04 3.15 2.56 1d1hA12 PHE 6 HB3 -0.05 0.11 0.38 -0.04 3.06 3.46 1d1hA12 PHE 6 HD2 -0.22 -0.01 0.05 -0.04 7.28 7.06 1d1hA12 PHE 6 HE2 -0.05 -0.00 0.01 -0.04 7.38 7.30 1d1hA12 PHE 6 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1d1hA12 GLY 7 H -0.00 0.20 0.01 -0.55 8.43 8.10 1d1hA12 GLY 7 HA2 -0.04 0.16 0.81 -0.51 4.01 4.44 1d1hA12 GLY 7 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 1d1hA12 GLY 8 H -0.06 0.13 0.10 -0.55 8.43 8.06 1d1hA12 GLY 8 HA2 -0.04 0.12 0.33 -0.51 4.01 3.92 1d1hA12 GLY 8 HA3 -0.04 -0.01 0.32 -0.51 4.01 3.77 1d1hA12 CYS 9 H -0.01 0.95 0.47 -0.55 8.50 9.36 1d1hA12 CYS 9 HA 0.01 0.13 0.94 -0.75 4.58 4.90 1d1hA12 CYS 9 HB2 0.02 0.01 -0.03 -0.04 2.97 2.93 1d1hA12 CYS 9 HB3 0.01 0.07 -0.24 -0.04 2.97 2.76 1d1hA12 LYS 10 H 0.02 0.16 0.15 -0.55 8.42 8.20 1d1hA12 LYS 10 HA 0.03 0.17 0.63 -0.75 4.32 4.39 1d1hA12 LYS 10 HB2 0.02 -0.00 0.11 -0.04 1.87 1.95 1d1hA12 LYS 10 HB3 0.02 -0.00 0.01 -0.04 1.79 1.77 1d1hA12 LYS 10 HG2 0.00 0.02 -0.07 -0.04 1.46 1.37 1d1hA12 LYS 10 HG3 0.00 0.02 0.00 -0.04 1.46 1.44 1d1hA12 LYS 10 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.70 1d1hA12 LYS 10 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1d1hA12 LYS 10 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1d1hA12 LYS 10 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1d1hA12 THR 11 H 0.05 0.10 -0.05 -0.55 8.28 7.83 1d1hA12 THR 11 HA 0.27 0.19 0.45 -0.75 4.39 4.55 1d1hA12 THR 11 HB 0.17 0.13 0.10 -0.04 4.32 4.68 1d1hA12 THR 11 HG23 0.05 0.02 -0.37 -0.04 1.22 0.88 1d1hA12 THR 12 H 0.14 0.23 0.13 -0.55 8.28 8.23 1d1hA12 THR 12 HA 0.01 -0.07 0.62 -0.75 4.39 4.19 1d1hA12 THR 12 HB 0.04 -0.01 0.16 -0.04 4.32 4.46 1d1hA12 THR 12 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1d1hA12 SER 13 H 0.06 0.02 -0.13 -0.55 8.46 7.86 1d1hA12 SER 13 HA 0.03 0.27 0.60 -0.75 4.49 4.64 1d1hA12 SER 13 HB2 0.03 0.08 0.16 -0.04 3.95 4.18 1d1hA12 SER 13 HB3 0.04 0.02 0.09 -0.04 3.93 4.03 1d1hA12 ASP 14 H 0.03 0.14 -0.94 -0.55 8.40 7.09 1d1hA12 ASP 14 HA 0.02 0.26 0.78 -0.75 4.63 4.94 1d1hA12 ASP 14 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 1d1hA12 ASP 14 HB3 0.02 0.05 0.21 -0.04 2.70 2.94 1d1hA12 CYS 15 H 0.02 0.26 -0.19 -0.55 8.50 8.04 1d1hA12 CYS 15 HA 0.01 -0.14 0.96 -0.75 4.58 4.66 1d1hA12 CYS 15 HB2 -0.00 0.25 -0.14 -0.04 2.97 3.04 1d1hA12 CYS 15 HB3 -0.04 0.07 0.02 -0.04 2.97 2.98 1d1hA12 CYS 16 H -0.02 0.23 -0.23 -0.55 8.50 7.94 1d1hA12 CYS 16 HA 0.03 0.18 0.30 -0.75 4.58 4.33 1d1hA12 CYS 16 HB2 -0.09 -0.08 -0.02 -0.04 2.97 2.74 1d1hA12 CYS 16 HB3 0.05 -0.06 0.11 -0.04 2.97 3.03 1d1hA12 LYS 17 H -0.03 0.01 0.08 -0.55 8.42 7.93 1d1hA12 LYS 17 HA 0.01 0.30 0.74 -0.75 4.32 4.61 1d1hA12 LYS 17 HB2 -0.23 -0.12 0.21 -0.04 1.87 1.69 1d1hA12 LYS 17 HB3 -0.16 0.06 0.03 -0.04 1.79 1.67 1d1hA12 LYS 17 HG2 -0.02 0.12 -0.02 -0.04 1.46 1.50 1d1hA12 LYS 17 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.37 1d1hA12 LYS 17 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1d1hA12 LYS 17 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.52 1d1hA12 LYS 17 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1d1hA12 LYS 17 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1d1hA12 HIS 18 H -0.15 0.08 0.11 -0.55 8.41 7.91 1d1hA12 HIS 18 HA 0.10 0.16 0.39 -0.75 4.63 4.53 1d1hA12 HIS 18 HB2 0.52 -0.03 0.03 -0.04 3.26 3.74 1d1hA12 HIS 18 HB3 0.24 -0.01 0.12 -0.04 3.20 3.51 1d1hA12 HIS 18 HD2 0.03 0.06 -0.05 -0.04 6.97 6.97 1d1hA12 HIS 18 HE1 -0.03 0.03 0.01 -0.04 7.75 7.72 1d1hA12 LEU 19 H 0.06 -0.06 -0.96 -0.55 8.37 6.86 1d1hA12 LEU 19 HA -0.05 0.06 0.40 -0.75 4.35 4.00 1d1hA12 LEU 19 HB2 -0.13 -0.08 -0.20 -0.04 1.64 1.19 1d1hA12 LEU 19 HB3 -0.18 0.06 -0.31 -0.04 1.64 1.18 1d1hA12 LEU 19 HG -0.74 -0.06 -0.39 -0.04 1.64 0.41 1d1hA12 LEU 19 HD13 -0.57 -0.05 -0.12 -0.04 0.93 0.15 1d1hA12 LEU 19 HD23 -0.72 0.07 -0.53 -0.04 0.89 -0.33 1d1hA12 GLY 20 H 0.02 0.67 0.16 -0.55 8.43 8.73 1d1hA12 GLY 20 HA2 0.06 0.25 0.97 -0.51 4.01 4.78 1d1hA12 GLY 20 HA3 0.16 0.01 0.29 -0.51 4.01 3.97 1d1hA12 CYS 21 H 0.01 0.15 0.20 -0.55 8.50 8.31 1d1hA12 CYS 21 HA 0.00 0.22 0.58 -0.75 4.58 4.62 1d1hA12 CYS 21 HB2 0.01 0.09 -0.01 -0.04 2.97 3.02 1d1hA12 CYS 21 HB3 -0.02 -0.28 -0.91 -0.04 2.97 1.71 1d1hA12 LYS 22 H -0.09 0.31 0.05 -0.55 8.42 8.14 1d1hA12 LYS 22 HA -0.42 0.15 0.79 -0.75 4.32 4.08 1d1hA12 LYS 22 HB2 -0.07 0.05 -0.07 -0.04 1.87 1.74 1d1hA12 LYS 22 HB3 0.00 0.11 -0.16 -0.04 1.79 1.70 1d1hA12 LYS 22 HG2 -0.12 -0.04 0.18 -0.04 1.46 1.44 1d1hA12 LYS 22 HG3 -0.07 -0.09 -0.01 -0.04 1.46 1.24 1d1hA12 LYS 22 HD2 0.15 -0.04 -0.03 -0.04 1.69 1.72 1d1hA12 LYS 22 HD3 0.20 0.06 -0.04 -0.04 1.68 1.86 1d1hA12 LYS 22 HE2 0.05 -0.15 -0.16 -0.04 2.99 2.69 1d1hA12 LYS 22 HE3 0.18 -0.11 0.04 -0.04 2.99 3.06 1d1hA12 PHE 23 H -1.01 0.18 0.02 -0.55 8.34 6.98 1d1hA12 PHE 23 HA -0.04 0.06 0.34 -0.75 4.62 4.22 1d1hA12 PHE 23 HB2 -0.03 0.02 0.21 -0.04 3.15 3.30 1d1hA12 PHE 23 HB3 -0.03 0.06 0.09 -0.04 3.06 3.14 1d1hA12 PHE 23 HD2 -0.02 0.05 0.01 -0.04 7.28 7.28 1d1hA12 PHE 23 HE2 -0.02 -0.06 0.04 -0.04 7.38 7.31 1d1hA12 PHE 23 HZ -0.02 -0.01 0.04 -0.04 7.32 7.29 1d1hA12 ARG 24 H 0.00 0.16 0.25 -0.55 8.46 8.32 1d1hA12 ARG 24 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1d1hA12 ARG 24 HB2 -0.03 0.02 -0.52 -0.04 1.90 1.32 1d1hA12 ARG 24 HB3 -0.06 -0.05 0.06 -0.04 1.80 1.70 1d1hA12 ARG 24 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 1d1hA12 ARG 24 HG3 0.01 0.03 0.20 -0.04 1.67 1.88 1d1hA12 ARG 24 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1d1hA12 ARG 24 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.11 1d1hA12 ASP 25 H -0.18 0.21 0.08 -0.55 8.40 7.96 1d1hA12 ASP 25 HA -0.27 0.09 0.42 -0.75 4.63 4.12 1d1hA12 ASP 25 HB2 -1.06 -0.00 0.08 -0.04 2.71 1.69 1d1hA12 ASP 25 HB3 -1.65 0.01 0.09 -0.04 2.70 1.11 1d1hA12 LYS 26 H -0.23 0.19 -0.17 -0.55 8.42 7.66 1d1hA12 LYS 26 HA -0.08 0.06 0.32 -0.75 4.32 3.87 1d1hA12 LYS 26 HB2 -0.10 0.09 -0.30 -0.04 1.87 1.52 1d1hA12 LYS 26 HB3 -0.11 0.10 0.36 -0.04 1.79 2.09 1d1hA12 LYS 26 HG2 -0.04 -0.08 0.09 -0.04 1.46 1.38 1d1hA12 LYS 26 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.42 1d1hA12 LYS 26 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 1d1hA12 LYS 26 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 1d1hA12 LYS 26 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1d1hA12 LYS 26 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1d1hA12 TYR 27 H -0.66 0.00 -0.70 -0.55 8.29 6.38 1d1hA12 TYR 27 HA -0.09 0.31 0.49 -0.75 4.56 4.51 1d1hA12 TYR 27 HB2 -0.07 -0.22 0.03 -0.04 3.06 2.76 1d1hA12 TYR 27 HB3 -0.22 0.08 -0.17 -0.04 2.98 2.63 1d1hA12 TYR 27 HD2 -0.02 0.04 -0.42 -0.04 7.15 6.70 1d1hA12 TYR 27 HE2 0.09 0.02 -0.06 -0.04 6.85 6.86 1d1hA12 CYS 28 H 0.13 -0.01 0.17 -0.55 8.50 8.24 1d1hA12 CYS 28 HA 0.06 0.20 0.78 -0.75 4.58 4.86 1d1hA12 CYS 28 HB2 -0.10 0.18 0.15 -0.04 2.97 3.16 1d1hA12 CYS 28 HB3 -0.08 -0.11 -0.18 -0.04 2.97 2.57 1d1hA12 ALA 29 H 0.03 0.59 0.17 -0.55 8.40 8.65 1d1hA12 ALA 29 HA -0.30 0.11 0.96 -0.75 4.34 4.36 1d1hA12 ALA 29 HB3 0.09 -0.00 0.04 -0.04 1.41 1.49 1d1hA12 TRP 30 H -0.45 0.11 0.11 -0.55 7.97 7.19 1d1hA12 TRP 30 HA -0.07 0.14 0.36 -0.75 4.62 4.30 1d1hA12 TRP 30 HB2 -0.12 -0.01 0.02 -0.04 3.23 3.08 1d1hA12 TRP 30 HB3 -0.13 0.07 -0.02 -0.04 3.23 3.12 1d1hA12 TRP 30 HD1 -0.07 0.02 0.02 -0.04 7.22 7.14 1d1hA12 TRP 30 HE1 -0.05 0.03 0.01 -0.04 10.20 10.15 1d1hA12 TRP 30 HE3 -0.03 0.12 -0.23 -0.04 7.59 7.41 1d1hA12 TRP 30 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.42 1d1hA12 TRP 30 HZ3 -0.13 -0.10 -0.08 -0.04 7.13 6.78 1d1hA12 TRP 30 HH2 -0.29 0.00 -0.01 -0.04 7.19 6.86 1d1hA12 ASP 31 H 0.18 0.99 0.42 -0.55 8.40 9.45 1d1hA12 ASP 31 HA -0.04 0.01 0.29 -0.75 4.63 4.13 1d1hA12 ASP 31 HB2 -0.12 -0.04 0.10 -0.04 2.71 2.60 1d1hA12 ASP 31 HB3 -0.43 0.02 0.02 -0.04 2.70 2.28 1d1hA12 PHE 32 H 0.07 0.14 -0.39 -0.55 8.34 7.60 1d1hA12 PHE 32 HA -0.01 -0.06 0.32 -0.75 4.62 4.12 1d1hA12 PHE 32 HB2 0.00 -0.05 0.02 -0.04 3.15 3.09 1d1hA12 PHE 32 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 1d1hA12 PHE 32 HD2 -0.04 -0.07 -0.08 -0.04 7.28 7.05 1d1hA12 PHE 32 HE2 -0.01 -0.05 -0.00 -0.04 7.38 7.27 1d1hA12 PHE 32 HZ -0.01 -0.05 0.00 -0.04 7.32 7.22 1d1hA12 THR 33 H -0.07 0.08 0.05 -0.55 8.28 7.80 1d1hA12 THR 33 HA -0.82 0.18 0.75 -0.75 4.39 3.75 1d1hA12 THR 33 HB -0.21 -0.09 -0.02 -0.04 4.32 3.97 1d1hA12 THR 33 HG23 -0.26 0.05 -0.52 -0.04 1.22 0.44 1d1hA12 PHE 34 H -0.45 0.25 0.06 -0.55 8.34 7.64 1d1hA12 PHE 34 HA 0.06 0.11 0.84 -0.75 4.62 4.89 1d1hA12 PHE 34 HB2 0.04 0.01 0.06 -0.04 3.15 3.22 1d1hA12 PHE 34 HB3 0.06 0.02 0.03 -0.04 3.06 3.13 1d1hA12 PHE 34 HD2 0.07 0.07 -0.16 -0.04 7.28 7.21 1d1hA12 PHE 34 HE2 0.08 0.00 -0.11 -0.04 7.38 7.31 1d1hA12 PHE 34 HZ 0.10 0.03 -0.10 -0.04 7.32 7.31 1d1hA12 SER 35 H 0.13 0.20 -0.01 -0.55 8.46 8.23 1d1hA12 SER 35 HA 0.07 0.28 0.76 -0.75 4.49 4.85 1d1hA12 SER 35 HB2 0.05 0.01 0.04 -0.04 3.95 4.00 1d1hA12 SER 35 HB3 0.03 0.04 0.04 -0.04 3.93 4.00